@MOLECULE BindingDB_16497 37 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.7245 20.3770 -4.7638 C 2 C 16.0918 20.5820 -5.4523 C 3 O 13.8550 19.3687 -5.3041 O 4 C 13.9354 18.5062 -6.3542 C 5 O 15.0093 18.4514 -7.1733 O 6 C 12.8061 17.6173 -6.6646 C 7 C 11.4164 18.2296 -6.5629 C 8 C 10.4516 17.8247 -7.5497 C 9 O 10.5557 18.2976 -8.6728 O 10 N 9.4532 17.0252 -7.2040 N 11 C 8.3948 16.5674 -8.0660 C 12 C 7.6184 17.6902 -8.6526 C 13 O 7.2723 18.7764 -7.9252 O 14 O 7.1393 17.5955 -9.9135 O 15 C 7.4649 15.5436 -7.3209 C 16 C 8.1939 14.1817 -7.1213 C 17 C 6.8952 16.1040 -5.9725 C 18 C 5.3539 16.0825 -5.8511 C 19 O 11.8903 17.2527 -5.6245 O 20 H 14.8987 20.1295 -3.7148 H 21 H 14.1779 21.3218 -4.7952 H 22 H 16.6851 19.6679 -5.3911 H 23 H 16.6409 21.3872 -4.9589 H 24 H 15.9501 20.8514 -6.5001 H 25 H 12.9369 16.8525 -7.4348 H 26 H 11.3460 19.2394 -6.1543 H 27 H 9.4568 16.6943 -6.2923 H 28 H 8.8598 16.0454 -8.9094 H 29 H 6.6137 15.3396 -7.9796 H 30 H 8.5859 13.8149 -8.0716 H 31 H 7.5065 13.4273 -6.7373 H 32 H 9.0241 14.2844 -6.4202 H 33 H 7.3145 15.5460 -5.1314 H 34 H 7.2017 17.1460 -5.8542 H 35 H 4.8981 16.6187 -6.6855 H 36 H 5.0514 16.5681 -4.9206 H 37 H 4.9786 15.0588 -5.8373 H @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 2 5 6 4 1 6 6 7 1 7 6 19 1 8 7 8 1 9 7 19 1 10 8 9 2 11 8 10 am 12 10 11 1 13 11 12 1 14 11 15 1 15 12 13 2 16 12 14 1 17 15 16 1 18 15 17 1 19 17 18 1 20 1 20 1 21 1 21 1 22 2 22 1 23 2 23 1 24 2 24 1 25 6 25 1 26 7 26 1 27 10 27 1 28 11 28 1 29 15 29 1 30 16 30 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 @PROPERTY_DATA Total_Score | 0.7546 Crash | -0.5865 Polar | 1.1835 FragIndex | 1 FragRMSD | 0.255 @MOLECULE BindingDB_16499 47 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.5953 20.2951 -4.7548 C 2 C 15.9674 20.5756 -5.4036 C 3 O 13.8265 19.2025 -5.2843 O 4 C 13.9448 18.4154 -6.3851 C 5 O 14.9521 18.5624 -7.2737 O 6 C 12.9624 17.3556 -6.6379 C 7 C 11.5347 17.7855 -6.9260 C 8 C 10.6598 16.9620 -7.7184 C 9 O 11.1572 16.0980 -8.4300 O 10 N 9.3499 17.1802 -7.6741 N 11 C 8.3187 16.4328 -8.3491 C 12 C 7.5657 17.2797 -9.2811 C 13 O 7.5263 16.9274 -10.4558 O 14 C 7.4006 15.6773 -7.3159 C 15 C 7.9448 14.2362 -7.0520 C 16 C 7.1768 16.4403 -5.9631 C 17 C 5.9294 15.9973 -5.1620 C 18 O 11.9095 17.1766 -5.6806 O 19 N 6.9211 18.3725 -8.8836 N 20 C 6.0668 19.2871 -9.6038 C 21 C 5.7181 18.9893 -11.0911 C 22 C 4.8160 19.5111 -8.8399 C 23 O 3.9381 20.4572 -9.2452 O 24 O 4.4772 18.7528 -7.7680 O 25 H 14.7490 20.0958 -3.6932 H 26 H 13.9846 21.1958 -4.8394 H 27 H 16.6188 19.7080 -5.3002 H 28 H 16.4435 21.4261 -4.9166 H 29 H 15.8454 20.8043 -6.4634 H 30 H 13.3085 16.4076 -7.0528 H 31 H 11.2981 18.8456 -6.8218 H 32 H 9.0471 17.9081 -7.1041 H 33 H 8.7909 15.6539 -8.9619 H 34 H 6.4199 15.5458 -7.7904 H 35 H 8.0255 13.6824 -7.9943 H 36 H 7.2730 13.6768 -6.3981 H 37 H 8.9365 14.2751 -6.5876 H 38 H 8.0606 16.3294 -5.3246 H 39 H 7.0567 17.5085 -6.1527 H 40 H 5.0216 16.1754 -5.7469 H 41 H 5.8640 16.5782 -4.2366 H 42 H 5.9825 14.9388 -4.8996 H 43 H 7.0314 18.5949 -7.9464 H 44 H 6.6083 20.2370 -9.5964 H 45 H 6.6298 18.8225 -11.6666 H 46 H 5.1911 19.8337 -11.5392 H 47 H 5.0830 18.1046 -11.1733 H @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 2 5 6 4 1 6 6 7 1 7 6 18 1 8 7 8 1 9 7 18 1 10 8 9 2 11 8 10 am 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 2 16 12 19 am 17 14 15 1 18 14 16 1 19 16 17 1 20 19 20 1 21 20 21 1 22 20 22 1 23 22 23 2 24 22 24 1 25 1 25 1 26 1 26 1 27 2 27 1 28 2 28 1 29 2 29 1 30 6 30 1 31 7 31 1 32 10 32 1 33 11 33 1 34 14 34 1 35 15 35 1 36 15 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 17 40 1 41 17 41 1 42 17 42 1 43 19 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @PROPERTY_DATA Total_Score | 3.0364 Crash | -1.0235 Polar | 2.4971 FragIndex | 1 FragRMSD | 1.050 @MOLECULE BindingDB_16500 56 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.8242 20.5533 -4.6177 C 2 C 16.2313 20.7303 -5.2320 C 3 O 14.0484 19.4295 -5.0710 O 4 C 14.1389 18.6448 -6.1818 C 5 O 15.1231 18.7978 -7.0991 O 6 C 13.1388 17.5954 -6.4271 C 7 C 11.7025 18.0867 -6.5837 C 8 C 10.8022 17.3943 -7.4693 C 9 O 11.2925 16.7538 -8.3922 O 10 N 9.4978 17.4590 -7.2468 N 11 C 8.4755 16.7512 -7.9685 C 12 C 7.5088 17.7542 -8.4230 C 13 O 7.1318 18.6024 -7.6272 O 14 C 7.8156 15.5867 -7.1192 C 15 C 8.8711 14.4929 -6.7692 C 16 C 7.0729 16.0721 -5.8317 C 17 C 6.6264 14.9600 -4.8518 C 18 O 12.1308 17.3083 -5.4469 O 19 N 7.0721 17.7576 -9.6812 N 20 C 6.1067 18.6360 -10.3138 C 21 C 5.8831 19.9285 -9.5946 C 22 O 6.9527 20.6522 -9.1832 O 23 O 4.6706 20.5084 -9.4687 O 24 C 4.8445 17.8250 -10.8028 C 25 C 4.3478 16.7445 -9.7863 C 26 C 3.6855 18.7167 -11.3916 C 27 C 2.4166 18.9251 -10.5089 C 28 H 14.9075 20.4857 -3.5331 H 29 H 14.2452 21.4488 -4.8482 H 30 H 16.8606 19.8719 -5.0102 H 31 H 16.7078 21.6292 -4.8194 H 32 H 16.1546 20.8388 -6.3146 H 33 H 13.4193 16.7366 -7.0361 H 34 H 11.4556 19.1104 -6.2880 H 35 H 9.2060 18.0177 -6.5068 H 36 H 8.9310 16.2839 -8.8520 H 37 H 7.0467 15.0982 -7.7267 H 38 H 9.4238 14.1939 -7.6537 H 39 H 8.3960 13.6025 -6.3666 H 40 H 9.5846 14.8683 -6.0372 H 41 H 7.7064 16.7838 -5.2882 H 42 H 6.1554 16.5998 -6.1253 H 43 H 6.0940 14.1678 -5.3914 H 44 H 5.9497 15.3835 -4.1004 H 45 H 7.4866 14.5296 -4.3306 H 46 H 7.4061 17.0410 -10.2459 H 47 H 6.6164 18.9426 -11.2301 H 48 H 5.2172 17.2309 -11.6589 H 49 H 5.1203 15.9832 -9.6411 H 50 H 3.4589 16.2394 -10.1724 H 51 H 4.1167 17.1999 -8.8136 H 52 H 4.0838 19.7011 -11.6561 H 53 H 3.3429 18.2704 -12.3298 H 54 H 1.7967 18.0237 -10.5315 H 55 H 1.8333 19.7588 -10.9053 H 56 H 2.6650 19.1463 -9.4654 H @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 2 5 6 4 1 6 6 7 1 7 6 18 1 8 7 8 1 9 7 18 1 10 8 9 2 11 8 10 am 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 2 16 12 19 am 17 14 15 1 18 14 16 1 19 16 17 1 20 19 20 1 21 20 21 1 22 20 24 1 23 21 22 2 24 21 23 1 25 24 25 1 26 24 26 1 27 26 27 1 28 1 28 1 29 1 29 1 30 2 30 1 31 2 31 1 32 2 32 1 33 6 33 1 34 7 34 1 35 10 35 1 36 11 36 1 37 14 37 1 38 15 38 1 39 15 39 1 40 15 40 1 41 16 41 1 42 16 42 1 43 17 43 1 44 17 44 1 45 17 45 1 46 19 46 1 47 20 47 1 48 24 48 1 49 25 49 1 50 25 50 1 51 25 51 1 52 26 52 1 53 26 53 1 54 27 54 1 55 27 55 1 56 27 56 1 @PROPERTY_DATA Total_Score | 4.1903 Crash | -1.5783 Polar | 2.7486 FragIndex | 1 FragRMSD | 1.238 @MOLECULE BindingDB_16501 51 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.7523 20.3907 -4.7631 C 2 C 16.0484 20.6314 -5.5711 C 3 O 13.9100 19.3275 -5.2278 O 4 C 13.9691 18.4927 -6.2993 C 5 O 15.0171 18.5237 -7.1575 O 6 C 12.8517 17.5688 -6.5652 C 7 C 11.4893 18.2487 -6.4926 C 8 C 10.3996 17.8174 -7.3304 C 9 O 10.4792 18.0189 -8.5323 O 10 N 9.3276 17.2916 -6.7539 N 11 C 8.1293 16.8358 -7.4167 C 12 C 7.4897 17.8713 -8.2406 C 13 O 7.8603 19.0340 -8.1820 O 14 C 7.1097 16.2186 -6.3803 C 15 C 7.6351 14.9325 -5.7007 C 16 O 11.9106 17.2550 -5.5368 O 17 N 6.4568 17.5141 -8.9939 N 18 C 5.6452 18.3544 -9.8336 C 19 C 4.7632 19.1927 -8.9811 C 20 O 4.1313 20.2716 -9.4878 O 21 O 4.4159 18.7953 -7.7249 O 22 C 4.8690 17.4507 -10.8718 C 23 C 3.7625 18.2141 -11.6622 C 24 O 6.7513 17.1400 -5.3444 O 25 C 5.8179 16.7408 -11.8992 C 26 C 6.8782 15.7548 -11.3457 C 27 H 15.0117 20.1934 -3.7241 H 28 H 14.1581 21.3072 -4.7954 H 29 H 16.6823 19.7479 -5.5471 H 30 H 16.6025 21.4815 -5.1540 H 31 H 15.7989 20.8546 -6.6108 H 32 H 12.9310 16.8394 -7.3821 H 33 H 11.4053 19.2202 -6.0082 H 34 H 9.3719 17.1667 -5.8009 H 35 H 8.4537 16.0414 -8.1087 H 36 H 6.1799 15.9510 -6.8817 H 37 H 7.8447 14.1661 -6.4518 H 38 H 6.8843 14.5451 -5.0102 H 39 H 8.5525 15.1403 -5.1436 H 40 H 6.2198 16.5793 -8.9749 H 41 H 6.2956 19.0302 -10.3971 H 42 H 4.3487 16.6661 -10.3062 H 43 H 2.9743 18.5664 -10.9941 H 44 H 3.2931 17.5541 -12.3929 H 45 H 4.1882 19.0692 -12.1872 H 46 H 5.9445 16.7562 -4.9169 H 47 H 5.2092 16.1629 -12.5997 H 48 H 6.3349 17.5092 -12.4720 H 49 H 7.6813 16.2917 -10.8450 H 50 H 7.3151 15.1816 -12.1650 H 51 H 6.4190 15.0570 -10.6477 H @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 2 5 6 4 1 6 6 7 1 7 6 16 1 8 7 8 1 9 7 16 1 10 8 9 2 11 8 10 am 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 2 16 12 17 am 17 14 15 1 18 14 24 1 19 17 18 1 20 18 19 1 21 18 22 1 22 19 20 2 23 19 21 1 24 22 23 1 25 22 25 1 26 25 26 1 27 1 27 1 28 1 28 1 29 2 29 1 30 2 30 1 31 2 31 1 32 6 32 1 33 7 33 1 34 10 34 1 35 11 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 15 39 1 40 17 40 1 41 18 41 1 42 22 42 1 43 23 43 1 44 23 44 1 45 23 45 1 46 24 46 1 47 25 47 1 48 25 48 1 49 26 49 1 50 26 50 1 51 26 51 1 @PROPERTY_DATA Total_Score | 3.5598 Crash | -1.9352 Polar | 2.6241 FragIndex | 1 FragRMSD | 0.654 @MOLECULE BindingDB_16502 59 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.8709 17.7445 -4.0151 C 2 C 13.7013 17.7690 -6.1872 C 3 O 14.7204 17.8312 -6.8679 O 4 C 12.4088 17.8422 -6.8207 C 5 C 12.0257 16.7129 -7.7682 C 6 C 10.6671 16.3212 -8.0796 C 7 O 10.4905 15.1651 -8.4670 O 8 N 9.6198 17.1258 -7.9032 N 9 C 8.2365 16.8110 -8.1377 C 10 C 7.4787 18.0170 -8.5398 C 11 O 7.6144 19.0014 -7.8225 O 12 C 7.5976 16.1155 -6.8757 C 13 C 8.1040 14.6534 -6.7017 C 14 O 12.3552 18.0325 -8.2403 O 15 N 13.7294 17.7048 -4.8662 N 16 C 15.6190 19.0268 -4.0892 C 17 C 17.0310 19.0406 -4.0496 C 18 C 14.9273 20.2581 -4.1760 C 19 C 15.6335 21.4737 -4.2236 C 20 C 17.0365 21.4758 -4.1584 C 21 C 17.7352 20.2559 -4.0743 C 22 C 7.7515 16.9135 -5.5361 C 23 C 6.5564 16.7947 -4.5699 C 24 C 5.2925 17.5814 -11.4875 C 25 C 6.4026 17.0650 -10.5540 C 26 C 5.8437 19.2880 -9.8653 C 27 C 5.3663 19.1037 -11.3212 C 28 N 6.6286 18.1059 -9.5813 N 29 C 4.7053 19.4677 -8.9284 C 30 O 4.6349 18.7705 -7.7627 O 31 O 3.7892 20.4335 -9.1604 O 32 H 14.5109 17.6260 -2.9900 H 33 H 15.5074 16.8841 -4.2313 H 34 H 11.5935 18.3364 -6.2916 H 35 H 12.8238 16.0120 -8.0400 H 36 H 9.8077 18.0125 -7.5492 H 37 H 8.1917 16.0863 -8.9559 H 38 H 6.5206 16.0271 -7.0837 H 39 H 7.9235 14.0725 -7.6030 H 40 H 7.5691 14.1565 -5.8823 H 41 H 9.1762 14.6499 -6.5050 H 42 H 12.8611 17.6714 -4.4284 H 43 H 17.5588 18.1645 -3.9813 H 44 H 13.9066 20.2809 -4.2165 H 45 H 15.1224 22.3564 -4.3031 H 46 H 17.5448 22.3579 -4.1635 H 47 H 18.7567 20.2554 -4.0247 H 48 H 8.6581 16.5825 -5.0136 H 49 H 7.8985 17.9830 -5.7345 H 50 H 5.6669 17.2252 -5.0312 H 51 H 6.7681 17.3391 -3.6483 H 52 H 6.3631 15.7512 -4.3196 H 53 H 5.4565 17.2791 -12.5243 H 54 H 4.3158 17.2178 -11.1536 H 55 H 6.0791 16.1319 -10.0785 H 56 H 7.3158 16.8852 -11.1330 H 57 H 6.4729 20.1817 -9.8199 H 58 H 6.1206 19.5052 -12.0050 H 59 H 4.4078 19.5886 -11.5310 H @BOND 1 1 15 1 2 1 16 1 3 2 3 2 4 4 2 1 5 2 15 am 6 4 5 1 7 4 14 1 8 5 6 1 9 5 14 1 10 6 7 2 11 6 8 am 12 8 9 1 13 9 10 1 14 9 12 1 15 10 11 2 16 10 28 am 17 12 13 1 18 12 22 1 19 16 17 2 20 16 18 1 21 17 21 1 22 18 19 2 23 19 20 1 24 20 21 2 25 22 23 1 26 24 25 1 27 24 27 1 28 25 28 1 29 26 27 1 30 26 28 1 31 26 29 1 32 29 30 2 33 29 31 1 34 1 32 1 35 1 33 1 36 4 34 1 37 5 35 1 38 8 36 1 39 9 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 13 41 1 44 15 42 1 45 17 43 1 46 18 44 1 47 19 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 23 52 1 55 24 53 1 56 24 54 1 57 25 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 27 59 1 @PROPERTY_DATA Total_Score | 5.0687 Crash | -1.7192 Polar | 2.6386 FragIndex | 1 FragRMSD | 1.410 @MOLECULE BindingDB_16503 59 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.4618 20.3240 -5.1928 C 2 C 13.8421 17.9808 -5.6500 C 3 O 14.1049 16.8185 -5.3845 O 4 C 12.6941 18.2561 -6.4940 C 5 C 12.1081 17.2506 -7.4744 C 6 C 10.7789 17.4400 -8.0198 C 7 O 10.5338 18.3793 -8.7775 O 8 N 9.7857 16.6302 -7.6792 N 9 C 8.4630 16.5133 -8.2691 C 10 C 7.7875 17.7482 -8.7026 C 11 O 8.0552 18.7807 -8.0990 O 12 C 7.5314 15.6619 -7.3238 C 13 C 8.0111 14.1723 -7.2575 C 14 O 13.0666 18.2432 -7.8844 O 15 N 14.5816 18.9037 -5.0486 N 16 C 7.3900 16.2926 -5.9028 C 17 C 6.1900 15.7792 -5.0686 C 18 C 5.3834 17.2089 -11.4535 C 19 C 6.5919 16.7553 -10.6212 C 20 C 6.0588 18.9896 -9.9634 C 21 C 5.4632 18.7368 -11.3694 C 22 N 6.8609 17.8126 -9.6846 N 23 C 4.9997 19.2342 -8.9530 C 24 O 4.7247 18.3046 -8.0035 O 25 O 4.2814 20.3929 -8.9996 O 26 C 3.2229 20.7395 -8.1042 C 27 C 15.1852 21.1090 -4.0721 C 28 C 16.7247 21.1848 -4.2346 C 29 H 14.8583 20.6258 -6.1652 H 30 H 13.4090 20.6040 -5.1530 H 31 H 12.0542 19.1009 -6.2393 H 32 H 12.5337 16.2487 -7.4789 H 33 H 10.0325 15.9256 -7.0503 H 34 H 8.6560 15.9390 -9.1840 H 35 H 6.5306 15.6223 -7.7591 H 36 H 8.0943 13.7514 -8.2639 H 37 H 7.2937 13.5611 -6.7043 H 38 H 8.9853 14.0946 -6.7679 H 39 H 15.2741 18.5779 -4.4447 H 40 H 8.3001 16.1208 -5.3225 H 41 H 7.2731 17.3723 -6.0174 H 42 H 5.2594 15.8473 -5.6406 H 43 H 6.0808 16.3855 -4.1660 H 44 H 6.3520 14.7411 -4.7714 H 45 H 5.4355 16.8462 -12.4865 H 46 H 4.4515 16.8523 -10.9927 H 47 H 6.3552 15.8077 -10.1368 H 48 H 7.4607 16.6194 -11.2731 H 49 H 6.6896 19.8835 -10.0111 H 50 H 6.1510 19.1033 -12.1375 H 51 H 4.4805 19.1979 -11.5323 H 52 H 2.4144 20.0117 -8.2043 H 53 H 2.8429 21.7322 -8.3568 H 54 H 3.5801 20.7581 -7.0707 H 55 H 14.8019 22.1337 -4.0567 H 56 H 14.9539 20.6561 -3.1024 H 57 H 17.1623 20.1817 -4.2909 H 58 H 17.1542 21.7074 -3.3743 H 59 H 16.9804 21.7399 -5.1417 H @BOND 1 1 15 1 2 1 27 1 3 2 3 2 4 4 2 1 5 2 15 am 6 4 5 1 7 4 14 1 8 5 6 1 9 5 14 1 10 6 7 2 11 6 8 am 12 8 9 1 13 9 10 1 14 9 12 1 15 10 11 2 16 10 22 am 17 12 13 1 18 12 16 1 19 16 17 1 20 18 19 1 21 18 21 1 22 19 22 1 23 20 21 1 24 20 22 1 25 20 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 27 28 1 30 1 29 1 31 1 30 1 32 4 31 1 33 5 32 1 34 8 33 1 35 9 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 13 38 1 40 15 39 1 41 16 40 1 42 16 41 1 43 17 42 1 44 17 43 1 45 17 44 1 46 18 45 1 47 18 46 1 48 19 47 1 49 19 48 1 50 20 49 1 51 21 50 1 52 21 51 1 53 26 52 1 54 26 53 1 55 26 54 1 56 27 55 1 57 27 56 1 58 28 57 1 59 28 58 1 60 28 59 1 @PROPERTY_DATA Total_Score | 4.6638 Crash | -1.6734 Polar | 0.5600 FragIndex | 1 FragRMSD | 1.277 @MOLECULE BindingDB_16504 69 71 0 0 0 SMALL NO_CHARGES @ATOM 1 C 15.2003 19.1566 -4.4063 C 2 C 13.9444 18.0296 -6.1973 C 3 O 14.8469 18.1398 -7.0153 O 4 C 12.7307 17.3641 -6.6258 C 5 C 11.4022 18.1087 -6.5486 C 6 C 10.4041 17.7831 -7.5358 C 7 O 10.5677 18.2144 -8.6676 O 8 N 9.3423 17.0660 -7.1991 N 9 C 8.2548 16.6756 -8.0584 C 10 C 7.4869 17.8150 -8.5956 C 11 O 7.5166 18.8519 -7.9365 O 12 C 7.3187 15.6248 -7.3462 C 13 C 8.1022 14.3539 -6.9100 C 14 O 11.7532 17.0860 -5.6099 O 15 N 14.0744 18.4627 -4.9473 N 16 C 6.3859 16.1830 -6.2113 C 17 C 6.7954 15.9467 -4.7297 C 18 C 5.5453 17.0380 -11.6340 C 19 C 6.6340 16.6658 -10.6172 C 20 C 5.9819 18.9213 -10.1966 C 21 C 5.5966 18.5657 -11.6462 C 22 N 6.7544 17.7905 -9.7273 N 23 C 4.7695 19.1941 -9.3894 C 24 O 4.1713 20.4082 -9.4908 O 25 O 4.2653 18.2184 -8.5708 O 26 C 15.2078 20.6565 -4.8017 C 27 C 16.4707 21.3984 -4.3059 C 28 C 3.1191 18.3209 -7.7225 C 29 C 3.5861 18.6358 -6.3544 C 30 C 4.5780 19.2091 -3.7703 C 31 C 5.0223 19.9611 -4.8681 C 32 C 4.5303 19.6780 -6.1602 C 33 C 3.1348 17.8952 -5.2385 C 34 C 3.6323 18.1765 -3.9545 C 35 H 15.1333 19.0827 -3.3186 H 36 H 16.1263 18.6648 -4.7156 H 37 H 12.8169 16.5323 -7.3269 H 38 H 11.4546 19.1264 -6.1650 H 39 H 9.3183 16.7533 -6.2842 H 40 H 8.7337 16.1655 -8.9016 H 41 H 6.6262 15.2622 -8.1088 H 42 H 8.6119 13.9030 -7.7682 H 43 H 7.4137 13.6069 -6.4967 H 44 H 8.8527 14.5985 -6.1535 H 45 H 13.3332 18.2993 -4.3422 H 46 H 6.2405 17.2551 -6.3501 H 47 H 5.3972 15.7198 -6.3384 H 48 H 6.7429 14.8795 -4.4934 H 49 H 6.0884 16.4670 -4.0818 H 50 H 7.8052 16.3185 -4.5208 H 51 H 5.7468 16.6000 -12.6098 H 52 H 4.5656 16.7019 -11.2751 H 53 H 6.3316 15.7482 -10.1068 H 54 H 7.5848 16.4945 -11.1304 H 55 H 6.6016 19.8251 -10.2022 H 56 H 6.3852 18.9048 -12.3196 H 57 H 4.6466 19.0054 -11.9685 H 58 H 15.1593 20.7580 -5.8904 H 59 H 14.3239 21.1484 -4.3781 H 60 H 16.5543 21.3375 -3.2120 H 61 H 16.4164 22.4523 -4.5952 H 62 H 17.3712 20.9573 -4.7576 H 63 H 2.4287 19.0954 -8.0652 H 64 H 2.5927 17.3633 -7.7678 H 65 H 4.9526 19.4115 -2.8403 H 66 H 5.7111 20.7081 -4.7388 H 67 H 4.8853 20.2171 -6.9523 H 68 H 2.4649 17.1259 -5.3500 H 69 H 3.3065 17.6350 -3.1498 H @BOND 1 1 15 1 2 1 26 1 3 2 3 2 4 4 2 1 5 2 15 am 6 4 5 1 7 4 14 1 8 5 6 1 9 5 14 1 10 6 7 2 11 6 8 am 12 8 9 1 13 9 10 1 14 9 12 1 15 10 11 2 16 10 22 am 17 12 13 1 18 12 16 1 19 16 17 1 20 18 19 1 21 18 21 1 22 19 22 1 23 20 21 1 24 20 22 1 25 20 23 1 26 23 24 2 27 23 25 1 28 25 28 1 29 26 27 1 30 28 29 1 31 29 32 2 32 29 33 1 33 30 31 2 34 30 34 1 35 31 32 1 36 33 34 2 37 1 35 1 38 1 36 1 39 4 37 1 40 5 38 1 41 8 39 1 42 9 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 13 44 1 47 15 45 1 48 16 46 1 49 16 47 1 50 17 48 1 51 17 49 1 52 17 50 1 53 18 51 1 54 18 52 1 55 19 53 1 56 19 54 1 57 20 55 1 58 21 56 1 59 21 57 1 60 26 58 1 61 26 59 1 62 27 60 1 63 27 61 1 64 27 62 1 65 28 63 1 66 28 64 1 67 30 65 1 68 31 66 1 69 32 67 1 70 33 68 1 71 34 69 1 @PROPERTY_DATA Total_Score | 6.4625 Crash | -2.1540 Polar | 2.2103 FragIndex | 1 FragRMSD | 0.558 @MOLECULE BindingDB_16505 73 76 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.7775 17.7925 -4.1329 C 2 C 13.6321 17.8520 -6.3146 C 3 O 14.6636 17.7576 -6.9746 O 4 C 12.3786 18.2005 -6.9532 C 5 C 11.7147 17.3246 -8.0013 C 6 C 10.2831 17.4296 -8.1540 C 7 O 9.7597 18.5225 -8.3906 O 8 N 9.5654 16.3113 -8.0415 N 9 C 8.1376 16.0731 -8.1692 C 10 C 7.3681 17.2644 -8.5537 C 11 O 7.4789 18.2253 -7.8044 O 12 C 7.5479 15.2406 -6.9459 C 13 C 8.3774 13.9699 -6.5859 C 14 O 12.4720 18.4948 -8.3544 O 15 N 13.6400 17.8325 -4.9898 N 16 C 7.2198 16.0698 -5.6510 C 17 C 6.1665 15.4540 -4.6846 C 18 C 5.4904 16.9260 -11.7251 C 19 C 6.4308 16.3490 -10.6523 C 20 C 6.0591 18.6485 -10.1298 C 21 C 5.7468 18.4315 -11.6306 C 22 N 6.6427 17.4026 -9.6922 N 23 C 4.8426 19.0546 -9.3773 C 24 O 4.3594 20.3041 -9.5682 O 25 O 4.2487 18.2084 -8.4990 O 26 C 3.1070 18.4745 -7.6726 C 27 C 3.5952 18.7782 -6.3130 C 28 C 4.7011 19.2573 -3.7485 C 29 C 5.1481 20.0011 -4.8550 C 30 C 4.5868 19.7705 -6.1245 C 31 C 3.1209 18.0725 -5.1805 C 32 C 3.6762 18.3053 -3.9097 C 33 C 15.5665 19.0550 -4.1495 C 34 C 14.9031 20.3061 -4.2127 C 35 C 15.6284 21.5120 -4.2072 C 36 C 17.0333 21.4849 -4.1099 C 37 C 17.7092 20.2510 -4.0510 C 38 C 16.9780 19.0466 -4.0826 C 39 H 14.4229 17.6422 -3.1185 H 40 H 15.3989 16.9294 -4.3963 H 41 H 11.7442 18.9352 -6.4554 H 42 H 12.2218 16.4115 -8.3288 H 43 H 10.1017 15.5135 -7.9146 H 44 H 8.1290 15.3683 -9.0028 H 45 H 6.5744 14.8549 -7.2752 H 46 H 8.4548 13.3121 -7.4531 H 47 H 7.8964 13.3817 -5.7991 H 48 H 9.3776 14.2488 -6.2508 H 49 H 12.7854 17.9517 -4.5423 H 50 H 8.1364 16.2354 -5.0746 H 51 H 6.8314 17.0455 -5.9463 H 52 H 5.2510 15.1885 -5.2209 H 53 H 5.9122 16.1737 -3.8909 H 54 H 6.5552 14.5535 -4.2035 H 55 H 5.7085 16.5336 -12.7202 H 56 H 4.4463 16.7123 -11.4760 H 57 H 5.9648 15.4737 -10.1890 H 58 H 7.3805 16.0561 -11.1162 H 59 H 6.7949 19.4522 -10.0406 H 60 H 6.6232 18.6952 -12.2275 H 61 H 4.8933 19.0071 -11.9982 H 62 H 2.5275 19.3205 -8.0442 H 63 H 2.4620 17.5963 -7.6824 H 64 H 5.1173 19.4223 -2.8277 H 65 H 5.8819 20.7074 -4.7379 H 66 H 4.9312 20.3064 -6.9215 H 67 H 2.3881 17.3674 -5.2724 H 68 H 3.3316 17.7865 -3.0969 H 69 H 13.8872 20.3525 -4.2747 H 70 H 15.1372 22.4077 -4.2696 H 71 H 17.5569 22.3617 -4.0702 H 72 H 18.7332 20.2344 -3.9844 H 73 H 17.4945 18.1640 -4.0307 H @BOND 1 1 15 1 2 1 33 1 3 2 3 2 4 4 2 1 5 2 15 am 6 4 5 1 7 4 14 1 8 5 6 1 9 5 14 1 10 6 7 2 11 6 8 am 12 8 9 1 13 9 10 1 14 9 12 1 15 10 11 2 16 10 22 am 17 12 13 1 18 12 16 1 19 16 17 1 20 18 19 1 21 18 21 1 22 19 22 1 23 20 21 1 24 20 22 1 25 20 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 1 30 27 30 2 31 27 31 1 32 28 29 2 33 28 32 1 34 29 30 1 35 31 32 2 36 33 34 2 37 33 38 1 38 34 35 1 39 35 36 2 40 36 37 1 41 37 38 2 42 1 39 1 43 1 40 1 44 4 41 1 45 5 42 1 46 8 43 1 47 9 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 13 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 17 52 1 56 17 53 1 57 17 54 1 58 18 55 1 59 18 56 1 60 19 57 1 61 19 58 1 62 20 59 1 63 21 60 1 64 21 61 1 65 26 62 1 66 26 63 1 67 28 64 1 68 29 65 1 69 30 66 1 70 31 67 1 71 32 68 1 72 34 69 1 73 35 70 1 74 36 71 1 75 37 72 1 76 38 73 1 @PROPERTY_DATA Total_Score | 6.8594 Crash | -3.3948 Polar | 2.4872 FragIndex | 1 FragRMSD | 1.012 @MOLECULE BindingDB_16506 39 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.9753 19.2821 -4.6516 C 2 C 13.8243 18.0928 -6.5394 C 3 O 14.8502 18.2645 -7.4026 O 4 C 12.6346 17.3694 -7.0045 C 5 C 11.3993 17.2297 -6.1279 C 6 C 10.1409 16.7838 -6.6609 C 7 O 9.5184 15.9353 -6.0384 O 8 N 9.6921 17.3025 -7.7898 N 9 C 8.4699 16.9650 -8.4539 C 10 C 7.6473 18.1290 -8.7750 C 11 O 7.7813 19.1209 -8.0668 O 12 O 12.3942 16.1998 -6.2133 O 13 C 5.2622 17.4252 -11.4809 C 14 C 6.4815 17.0385 -10.6326 C 15 C 5.8483 19.2642 -10.0138 C 16 C 5.2673 18.9566 -11.4149 C 17 N 6.7059 18.1347 -9.7341 N 18 C 4.7901 19.4695 -8.9954 C 19 O 3.9492 20.5244 -9.1007 O 20 O 4.6726 18.6687 -7.9128 O 21 C 15.0804 20.7260 -5.1810 C 22 O 13.9026 18.5535 -5.2630 O 23 H 15.9254 18.7612 -4.8060 H 24 H 14.7779 19.3155 -3.5786 H 25 H 12.5380 17.1437 -8.0695 H 26 H 11.4029 17.6954 -5.1424 H 27 H 10.2571 17.9603 -8.2294 H 28 H 8.7696 16.4490 -9.3675 H 29 H 7.8562 16.2686 -7.8749 H 30 H 5.3503 17.0553 -12.5041 H 31 H 4.3465 17.0313 -11.0295 H 32 H 6.2806 16.1073 -10.0949 H 33 H 7.3549 16.9074 -11.2780 H 34 H 6.4400 20.1826 -10.0807 H 35 H 5.9396 19.3495 -12.1839 H 36 H 4.2684 19.3722 -11.5811 H 37 H 15.3335 20.7245 -6.2431 H 38 H 15.8570 21.2681 -4.6369 H 39 H 14.1297 21.2403 -5.0408 H @BOND 1 1 21 1 2 1 22 1 3 2 3 2 4 4 2 1 5 2 22 1 6 4 5 1 7 4 12 1 8 5 6 1 9 5 12 1 10 6 7 2 11 6 8 am 12 8 9 1 13 9 10 1 14 10 11 2 15 10 17 am 16 13 14 1 17 13 16 1 18 14 17 1 19 15 16 1 20 15 17 1 21 15 18 1 22 18 19 2 23 18 20 1 24 1 23 1 25 1 24 1 26 4 25 1 27 5 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 21 37 1 39 21 38 1 40 21 39 1 @PROPERTY_DATA Total_Score | 4.1832 Crash | -0.9754 Polar | 2.4413 FragIndex | 1 FragRMSD | 1.097 @MOLECULE BindingDB_16508 51 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.6484 20.3244 -4.7972 C 2 C 16.0084 20.5405 -5.5017 C 3 O 13.7474 19.3858 -5.4189 O 4 C 13.8640 18.5102 -6.4546 C 5 O 15.0240 18.3464 -7.1324 O 6 C 12.7083 17.6909 -6.8543 C 7 C 11.3212 18.2580 -6.6026 C 8 C 10.2909 17.9454 -7.5539 C 9 O 10.2530 18.5964 -8.5900 O 10 N 9.3561 17.0630 -7.2332 N 11 C 8.2123 16.7049 -8.0331 C 12 C 7.4388 17.8681 -8.4883 C 13 O 7.4666 18.8681 -7.7767 O 14 C 7.3084 15.6714 -7.2660 C 15 C 8.0145 14.2815 -7.1764 C 16 C 6.8414 16.1643 -5.8542 C 17 C 5.3428 15.9002 -5.5372 C 18 O 11.8576 17.1828 -5.8184 O 19 C 5.4599 17.2224 -11.5260 C 20 C 6.6032 16.8440 -10.5698 C 21 C 5.8097 19.0118 -9.9396 C 22 C 5.4076 18.7527 -11.4162 C 23 N 6.6608 17.8908 -9.5847 N 24 C 4.6170 19.1420 -9.0571 C 25 O 4.4194 18.3069 -8.0057 O 26 O 3.7048 20.1154 -9.2754 O 27 H 14.8330 19.9799 -3.7736 H 28 H 14.1338 21.2872 -4.7386 H 29 H 16.5355 19.5839 -5.5756 H 30 H 16.6224 21.2475 -4.9263 H 31 H 15.8499 20.9455 -6.5030 H 32 H 12.8123 17.0226 -7.7098 H 33 H 11.2730 19.2169 -6.0767 H 34 H 9.4659 16.6017 -6.3909 H 35 H 8.6059 16.2027 -8.9194 H 36 H 6.4003 15.5078 -7.8577 H 37 H 8.3034 13.9386 -8.1744 H 38 H 7.3439 13.5266 -6.7506 H 39 H 8.9124 14.3425 -6.5543 H 40 H 7.4440 15.7044 -5.0600 H 41 H 6.9780 17.2474 -5.7767 H 42 H 4.7072 16.3610 -6.3086 H 43 H 5.0837 16.3423 -4.5663 H 44 H 5.1329 14.8255 -5.4972 H 45 H 5.6553 16.8875 -12.5451 H 46 H 4.5139 16.7967 -11.1743 H 47 H 6.3907 15.8651 -10.1310 H 48 H 7.5505 16.8000 -11.1132 H 49 H 6.3767 19.9551 -9.8988 H 50 H 6.1557 19.1963 -12.0850 H 51 H 4.4172 19.1474 -11.6818 H @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 2 5 6 4 1 6 6 7 1 7 6 18 1 8 7 8 1 9 7 18 1 10 8 9 2 11 8 10 am 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 2 16 12 23 am 17 14 15 1 18 14 16 1 19 16 17 1 20 19 20 1 21 19 22 1 22 20 23 1 23 21 22 1 24 21 23 1 25 21 24 1 26 24 25 2 27 24 26 1 28 1 27 1 29 1 28 1 30 2 29 1 31 2 30 1 32 2 31 1 33 6 32 1 34 7 33 1 35 10 34 1 36 11 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 16 41 1 43 17 42 1 44 17 43 1 45 17 44 1 46 19 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 21 49 1 51 22 50 1 52 22 51 1 @PROPERTY_DATA Total_Score | 3.6706 Crash | -0.8665 Polar | 2.6543 FragIndex | 1 FragRMSD | 0.766 @MOLECULE BindingDB_16509 55 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 15.2421 19.0124 -4.3214 C 2 C 13.9847 17.9847 -6.1667 C 3 O 14.9026 18.1342 -6.9722 O 4 C 12.7931 17.3434 -6.6593 C 5 C 11.4625 18.0833 -6.5760 C 6 C 10.4641 17.7958 -7.5665 C 7 O 10.5973 18.3076 -8.6749 O 8 N 9.3915 17.0870 -7.2370 N 9 C 8.2903 16.7276 -8.0944 C 10 C 7.5109 17.9125 -8.5234 C 11 O 7.5879 18.9066 -7.8032 O 12 C 7.4189 15.6018 -7.4117 C 13 C 8.2906 14.3567 -7.0415 C 14 C 6.4718 16.0749 -6.2414 C 15 C 6.9212 15.7929 -4.7807 C 16 O 11.8013 17.0077 -5.6835 O 17 C 5.3824 17.3820 -11.4780 C 18 C 6.5800 16.9590 -10.6102 C 19 C 5.9003 19.1476 -9.9214 C 20 C 5.3927 18.9115 -11.3691 C 21 N 6.6998 17.9793 -9.6039 N 22 C 4.7678 19.3690 -8.9785 C 23 O 3.8824 20.3607 -9.2192 O 24 O 4.6641 18.6633 -7.8223 O 25 N 14.1057 18.3635 -4.8971 N 26 C 15.0448 20.5539 -4.2578 C 27 C 16.3347 21.3466 -4.5704 C 28 H 15.3770 18.6253 -3.3084 H 29 H 16.1508 18.7506 -4.8734 H 30 H 12.8952 16.5516 -7.4071 H 31 H 11.4753 19.0694 -6.1032 H 32 H 9.3675 16.7467 -6.3319 H 33 H 8.7272 16.2791 -8.9960 H 34 H 6.7442 15.2325 -8.1817 H 35 H 8.8407 13.9945 -7.9234 H 36 H 7.6485 13.5473 -6.6637 H 37 H 9.0243 14.6295 -6.2665 H 38 H 6.2930 17.1566 -6.3200 H 39 H 5.4833 15.6017 -6.3699 H 40 H 6.8598 14.7160 -4.5942 H 41 H 6.2384 16.3083 -4.0909 H 42 H 7.9461 16.1471 -4.6107 H 43 H 5.4947 17.0407 -12.5124 H 44 H 4.4462 16.9822 -11.0645 H 45 H 6.3733 15.9776 -10.1829 H 46 H 7.4984 16.9316 -11.2065 H 47 H 6.5166 20.0576 -9.9249 H 48 H 6.1109 19.3230 -12.0956 H 49 H 4.4003 19.3346 -11.5721 H 50 H 13.3325 18.2448 -4.3224 H 51 H 14.2810 20.8725 -4.9746 H 52 H 14.6932 20.8302 -3.2596 H 53 H 17.1365 21.0642 -3.8864 H 54 H 16.1449 22.4149 -4.4690 H 55 H 16.6535 21.1534 -5.5961 H @BOND 1 1 25 1 2 1 26 1 3 2 3 2 4 4 2 1 5 2 25 am 6 4 5 1 7 4 16 1 8 5 6 1 9 5 16 1 10 6 7 2 11 6 8 am 12 8 9 1 13 9 10 1 14 9 12 1 15 10 11 2 16 10 21 am 17 12 13 1 18 12 14 1 19 14 15 1 20 17 18 1 21 17 20 1 22 18 21 1 23 19 20 1 24 19 21 1 25 19 22 1 26 22 23 2 27 22 24 1 28 26 27 1 29 1 28 1 30 1 29 1 31 4 30 1 32 5 31 1 33 8 32 1 34 9 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 13 37 1 39 14 38 1 40 14 39 1 41 15 40 1 42 15 41 1 43 15 42 1 44 17 43 1 45 17 44 1 46 18 45 1 47 18 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 25 50 1 52 26 51 1 53 26 52 1 54 27 53 1 55 27 54 1 56 27 55 1 @PROPERTY_DATA Total_Score | 4.5755 Crash | -1.0770 Polar | 2.6743 FragIndex | 1 FragRMSD | 0.575 @MOLECULE BindingDB_16510 47 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.9889 18.4098 -6.1273 C 2 O 14.9787 18.0888 -6.9886 O 3 C 12.6504 17.8396 -6.3061 C 4 C 11.9402 17.9924 -7.6385 C 5 C 10.9431 17.0179 -7.9648 C 6 O 11.3286 15.9389 -8.4044 O 7 N 9.6643 17.3136 -7.8081 N 8 C 8.5460 16.4655 -8.0783 C 9 O 6.8825 18.0730 -8.0160 O 10 O 11.6628 18.8565 -6.5333 O 11 C 8.1403 15.7115 -6.7709 C 12 C 7.6130 16.5820 -5.5674 C 13 C 6.1965 16.1341 -5.1116 C 14 C 8.5897 16.6216 -4.3590 C 15 C 7.5117 17.2775 -8.7084 C 16 N 7.3365 17.2389 -10.0259 N 17 C 6.4052 18.0234 -10.7812 C 18 C 5.1809 17.1582 -11.1906 C 19 C 3.7952 17.7974 -10.8793 C 20 C 3.5429 19.1328 -11.6332 C 21 C 2.6517 16.7832 -11.1576 C 22 O 14.2718 19.1802 -5.0569 O 23 H 12.2970 17.0835 -5.6020 H 24 H 12.5398 18.4164 -8.4477 H 25 H 9.4607 18.1845 -7.4242 H 26 H 8.8455 15.6874 -8.7911 H 27 H 7.4058 14.9541 -7.0512 H 28 H 9.0091 15.1366 -6.4407 H 29 H 7.5185 17.6272 -5.8808 H 30 H 5.5143 16.1124 -5.9633 H 31 H 5.7941 16.8316 -4.3726 H 32 H 6.2330 15.1370 -4.6674 H 33 H 8.7349 15.6232 -3.9411 H 34 H 8.1982 17.2760 -3.5724 H 35 H 9.5606 17.0181 -4.6668 H 36 H 7.8572 16.5837 -10.5268 H 37 H 6.0948 18.9162 -10.2317 H 38 H 6.9152 18.3761 -11.6750 H 39 H 5.2464 16.9242 -12.2566 H 40 H 5.2230 16.2049 -10.6589 H 41 H 3.7638 18.0259 -9.8091 H 42 H 4.2993 19.8722 -11.3680 H 43 H 2.5686 19.5421 -11.3489 H 44 H 3.5641 18.9922 -12.7157 H 45 H 2.6640 16.4659 -12.2034 H 46 H 1.6777 17.2261 -10.9338 H 47 H 2.7723 15.9045 -10.5212 H @BOND 1 1 2 2 2 3 1 1 3 1 22 1 4 3 4 1 5 3 10 1 6 4 5 1 7 4 10 1 8 5 6 2 9 5 7 am 10 7 8 1 11 8 11 1 12 8 15 1 13 9 15 2 14 11 12 1 15 12 13 1 16 12 14 1 17 15 16 am 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 19 21 1 23 3 23 1 24 4 24 1 25 7 25 1 26 8 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 13 32 1 33 14 33 1 34 14 34 1 35 14 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @PROPERTY_DATA Total_Score | 2.9694 Crash | -1.6622 Polar | 1.4742 FragIndex | 1 FragRMSD | 1.213 @MOLECULE BindingDB_50042436 65 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.0867 19.7544 -9.6363 C 2 C 7.0635 17.6914 -8.2306 C 3 C 9.9099 17.0122 -7.4012 C 4 N 8.7917 16.7662 -6.7091 N 5 N 5.8331 17.6267 -8.7544 N 6 C 4.3215 20.2029 -8.5557 C 7 C 7.4097 16.8018 -7.1201 C 8 C 5.3176 18.3301 -9.8971 C 9 C 11.1404 17.2593 -6.6269 C 10 O 11.0675 18.5200 -5.8911 O 11 O 5.4459 20.5917 -10.4599 O 12 O 7.8514 18.5468 -8.6117 O 13 O 9.8563 17.1785 -8.6172 O 14 O 3.5015 21.2800 -8.7089 O 15 C 6.8937 15.3141 -7.2489 C 16 O 4.4565 19.5933 -7.3382 O 17 C 9.9221 18.8566 -5.2064 C 18 C 6.1275 18.0066 -11.1834 C 19 C 5.8633 14.8896 -6.1729 C 20 C 12.4526 17.3090 -7.4672 C 21 C 3.8351 19.8827 -6.0849 C 22 C 9.2361 20.0150 -5.6283 C 23 C 9.4931 18.1701 -4.0440 C 24 C 6.1788 15.4736 -4.7467 C 25 C 4.3684 15.1610 -6.5572 C 26 C 5.9015 16.5742 -11.7306 C 27 C 13.6859 17.7826 -6.6487 C 28 C 4.8741 19.7942 -4.9540 C 29 C 8.3430 18.6083 -3.3629 C 30 C 8.1108 20.4648 -4.9187 C 31 C 7.6761 19.7731 -3.7795 C 32 H 8.9185 16.5731 -5.7586 H 33 H 5.2242 16.9770 -8.3644 H 34 H 6.9043 17.2454 -6.2689 H 35 H 4.3128 17.9111 -10.0780 H 36 H 11.2333 16.4050 -5.9300 H 37 H 6.4070 15.1607 -8.2136 H 38 H 7.7363 14.6095 -7.2285 H 39 H 5.8696 18.7064 -11.9865 H 40 H 7.1928 18.1186 -10.9757 H 41 H 5.9422 13.7936 -6.0649 H 42 H 12.6663 16.3175 -7.8761 H 43 H 12.3052 17.9942 -8.3102 H 44 H 3.3593 20.8638 -6.0870 H 45 H 3.0741 19.1268 -5.8995 H 46 H 9.5537 20.5095 -6.4700 H 47 H 10.0033 17.3477 -3.7198 H 48 H 7.1957 15.1718 -4.4472 H 49 H 5.4762 15.0880 -4.0091 H 50 H 6.1288 16.5694 -4.7352 H 51 H 4.1558 16.2303 -6.6004 H 52 H 3.7187 14.7334 -5.8035 H 53 H 4.1446 14.7228 -7.5432 H 54 H 6.1130 15.8294 -10.9498 H 55 H 6.5728 16.3803 -12.5625 H 56 H 4.8705 16.4454 -12.0721 H 57 H 13.4810 18.7426 -6.1605 H 58 H 14.5432 17.9058 -7.3048 H 59 H 13.9237 17.0431 -5.8832 H 60 H 5.4229 18.8504 -5.0062 H 61 H 4.3841 19.8604 -3.9801 H 62 H 5.5773 20.6263 -5.0187 H 63 H 8.0205 18.1040 -2.5447 H 64 H 7.6557 21.3248 -5.2064 H 65 H 6.8570 20.0932 -3.2819 H @BOND 1 1 6 1 2 1 8 1 3 1 11 2 4 2 5 am 5 2 7 1 6 2 12 2 7 3 4 am 8 3 9 1 9 3 13 2 10 4 7 1 11 5 8 1 12 6 14 2 13 6 16 1 14 7 15 1 15 8 18 1 16 9 10 1 17 9 20 1 18 10 17 1 19 15 19 1 20 16 21 1 21 17 22 2 22 17 23 1 23 18 26 1 24 19 24 1 25 19 25 1 26 20 27 1 27 21 28 1 28 22 30 1 29 23 29 2 30 29 31 1 31 30 31 2 32 4 32 1 33 5 33 1 34 7 34 1 35 8 35 1 36 9 36 1 37 15 37 1 38 15 38 1 39 18 39 1 40 18 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 21 44 1 45 21 45 1 46 22 46 1 47 23 47 1 48 24 48 1 49 24 49 1 50 24 50 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 54 1 55 26 55 1 56 26 56 1 57 27 57 1 58 27 58 1 59 27 59 1 60 28 60 1 61 28 61 1 62 28 62 1 63 29 63 1 64 30 64 1 65 31 65 1 @PROPERTY_DATA Total_Score | 1.9959 Crash | -4.1657 Polar | 1.1445 FragIndex | 1 FragRMSD | 1.085 @MOLECULE BindingDB_50286441 69 68 0 0 0 SMALL NO_CHARGES @ATOM 1 C 10.6623 17.8307 -7.5983 C 2 C 7.7272 18.4305 -8.2753 C 3 N 9.5960 17.5940 -6.8337 N 4 N 6.5668 17.9869 -8.7470 N 5 C 8.2178 18.0208 -6.9568 C 6 C 11.9724 17.2724 -7.2609 C 7 C 7.7136 13.7440 -9.8023 C 8 N 12.5996 18.1145 -6.2698 N 9 C 4.8166 19.4751 -9.4795 C 10 C 13.8644 18.5327 -6.2574 C 11 C 5.8394 18.4735 -9.8947 C 12 N 9.0116 13.6184 -10.1479 N 13 O 10.5996 18.6426 -8.5265 O 14 O 8.3570 19.2963 -8.8783 O 15 O 5.0472 20.3731 -8.4850 O 16 C 7.9045 19.1718 -5.9302 C 17 C 11.9223 15.7399 -6.9091 C 18 O 14.6810 18.1621 -7.0886 O 19 N 6.8955 14.7083 -10.2796 N 20 N 7.1956 12.8485 -8.9539 N 21 O 3.7872 19.7571 -10.3083 O 22 C 12.3619 15.2627 -5.4875 C 23 C 7.3011 18.7453 -4.5542 C 24 C 14.2681 19.4698 -5.2334 C 25 C 5.1859 17.2739 -10.6550 C 26 C 7.2952 15.7500 -11.1644 C 27 C 6.1035 16.5826 -11.6987 C 28 C 8.3748 18.5203 -3.4559 C 29 C 6.2424 19.7756 -4.0406 C 30 C 11.3945 15.6920 -4.3475 C 31 C 12.5187 13.7120 -5.4533 C 32 H 9.7524 16.9913 -6.0933 H 33 H 6.1131 17.3306 -8.2073 H 34 H 7.6308 17.1465 -6.6606 H 35 H 12.5747 17.3400 -8.1772 H 36 H 12.0312 18.4574 -5.5610 H 37 H 6.5065 19.0084 -10.5784 H 38 H 9.5420 12.9006 -9.7712 H 39 H 9.4107 14.2056 -10.8088 H 40 H 8.8117 19.7612 -5.7598 H 41 H 7.1799 19.8671 -6.3707 H 42 H 10.9250 15.3353 -7.1101 H 43 H 12.5892 15.2367 -7.6166 H 44 H 6.2634 12.8973 -8.7028 H 45 H 7.7478 12.1406 -8.5962 H 46 H 13.3501 15.6876 -5.2584 H 47 H 6.7579 17.8017 -4.6754 H 48 H 13.6419 20.3649 -5.2738 H 49 H 15.3070 19.7802 -5.3690 H 50 H 14.1660 19.0118 -4.2456 H 51 H 4.8223 16.5349 -9.9363 H 52 H 4.3076 17.6219 -11.2075 H 53 H 8.0012 16.4082 -10.6641 H 54 H 7.7944 15.3001 -12.0236 H 55 H 5.4813 15.9275 -12.3208 H 56 H 6.4978 17.3606 -12.3642 H 57 H 9.0366 17.7043 -3.7467 H 58 H 7.9034 18.2457 -2.5060 H 59 H 8.9658 19.4323 -3.3023 H 60 H 6.7043 20.7518 -3.8585 H 61 H 5.7854 19.4192 -3.1134 H 62 H 5.4485 19.8960 -4.7822 H 63 H 11.3884 16.7732 -4.2335 H 64 H 11.7034 15.2640 -3.3906 H 65 H 10.3784 15.3520 -4.5601 H 66 H 11.5604 13.2256 -5.6441 H 67 H 12.8857 13.3752 -4.4812 H 68 H 13.2270 13.3815 -6.2134 H 69 H 5.9673 14.6873 -9.9955 H @BOND 1 1 3 am 2 1 6 1 3 1 13 2 4 2 4 am 5 2 5 1 6 2 14 2 7 3 5 1 8 4 11 1 9 5 16 1 10 6 8 1 11 6 17 1 12 7 12 1 13 7 19 2 14 7 20 1 15 8 10 am 16 9 11 1 17 9 15 2 18 9 21 1 19 10 18 2 20 10 24 1 21 11 25 1 22 16 23 1 23 17 22 1 24 19 26 1 25 22 30 1 26 22 31 1 27 23 28 1 28 23 29 1 29 25 27 1 30 26 27 1 31 3 32 1 32 4 33 1 33 5 34 1 34 6 35 1 35 8 36 1 36 11 37 1 37 12 38 1 38 12 39 1 39 16 40 1 40 16 41 1 41 17 42 1 42 17 43 1 43 20 44 1 44 20 45 1 45 22 46 1 46 23 47 1 47 24 48 1 48 24 49 1 49 24 50 1 50 25 51 1 51 25 52 1 52 26 53 1 53 26 54 1 54 27 55 1 55 27 56 1 56 28 57 1 57 28 58 1 58 28 59 1 59 29 60 1 60 29 61 1 61 29 62 1 62 30 63 1 63 30 64 1 64 30 65 1 65 31 66 1 66 31 67 1 67 31 68 1 68 19 69 1 @PROPERTY_DATA Total_Score | 7.3293 Crash | -1.8119 Polar | 4.1636 FragIndex | 1 FragRMSD | 1.204