@MOLECULE BindingDB_13166 71 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -9.0903 -10.0649 -1.8925 C 2 N -7.6430 -10.0074 -2.1997 N 3 C -6.6862 -9.9434 -1.0608 C 4 C -7.2515 -9.8223 0.2880 C 5 C -5.6367 -8.8340 -1.3315 C 6 O -7.8253 -8.7922 0.6244 O 7 N -7.0813 -10.8217 1.1325 N 8 C -7.5130 -10.9966 2.5091 C 9 C -9.2657 -12.5375 3.8152 C 10 C -8.3473 -12.3774 2.5519 C 11 C -9.3902 -12.4755 1.3685 C 12 C -7.4066 -13.6278 2.3723 C 13 C -6.2803 -10.8612 3.3542 C 14 O -5.2164 -10.9894 2.7526 O 15 C -4.8505 -10.4225 5.3243 C 16 C -7.1958 -10.1336 5.5381 C 17 C -6.5762 -9.9456 6.9368 C 18 C -5.1304 -9.6123 6.6182 C 19 N -6.1391 -10.5538 4.6632 N 20 C -4.1185 -11.6920 5.4614 C 21 O -4.6778 -12.6999 5.0374 O 22 N -2.8441 -11.8271 5.8466 N 23 C -2.0537 -13.0250 5.7598 C 24 C -0.1056 -13.7499 7.9501 C 25 C -1.6258 -13.6345 8.2171 C 26 C -2.4213 -13.9771 6.9376 C 27 C 0.3432 -13.1449 6.6681 C 28 C -0.5772 -12.7307 5.6624 C 29 C 1.7359 -12.9961 6.4347 C 30 C -0.0658 -12.0814 4.5037 C 31 C 1.3212 -11.9314 4.2908 C 32 C 2.2198 -12.4126 5.2491 C 33 H -9.2998 -10.8264 -1.1317 H 34 H -9.6349 -10.3152 -2.8049 H 35 H -9.4508 -9.0923 -1.5415 H 36 H -7.4302 -10.8639 -2.7118 H 37 H -7.4989 -9.2366 -2.8559 H 38 H -6.1298 -10.8852 -1.1223 H 39 H -5.2151 -8.9546 -2.3326 H 40 H -4.8199 -8.8976 -0.6052 H 41 H -6.0857 -7.8406 -1.2707 H 42 H -6.5005 -11.5287 0.8030 H 43 H -8.1764 -10.1671 2.7704 H 44 H -8.7148 -12.5125 4.7536 H 45 H -9.7791 -13.5010 3.8174 H 46 H -10.0143 -11.7345 3.8461 H 47 H -10.0196 -11.5859 1.3302 H 48 H -10.0478 -13.3429 1.4631 H 49 H -8.8981 -12.5749 0.3953 H 50 H -6.7699 -13.5064 1.4939 H 51 H -7.9850 -14.5467 2.2564 H 52 H -6.7355 -13.7931 3.2086 H 53 H -4.2291 -9.7736 4.7090 H 54 H -7.9845 -10.8689 5.6408 H 55 H -7.6386 -9.2049 5.1790 H 56 H -7.0828 -9.1518 7.4899 H 57 H -6.6375 -10.8708 7.5172 H 58 H -4.4709 -9.8188 7.4540 H 59 H -5.0593 -8.5463 6.3878 H 60 H -2.3872 -11.0388 6.1727 H 61 H -2.3231 -13.5930 4.8574 H 62 H 0.4102 -13.2613 8.7802 H 63 H 0.1775 -14.8041 7.9498 H 64 H -1.9190 -14.3200 9.0148 H 65 H -1.8856 -12.6171 8.5292 H 66 H -3.5028 -13.9263 7.1379 H 67 H -2.1994 -15.0129 6.6568 H 68 H 2.4085 -13.3147 7.1327 H 69 H -0.7166 -11.6785 3.8088 H 70 H 1.6637 -11.4909 3.4377 H 71 H 3.2228 -12.3226 5.0921 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 am 7 7 8 1 8 8 10 1 9 8 13 1 10 9 10 1 11 10 11 1 12 10 12 1 13 13 14 2 14 13 19 am 15 15 18 1 16 15 19 1 17 15 20 1 18 16 17 1 19 16 19 1 20 17 18 1 21 20 21 2 22 20 22 am 23 23 22 1 24 23 26 1 25 23 28 1 26 24 25 1 27 24 27 1 28 25 26 1 29 27 28 2 30 27 29 1 31 28 30 1 32 29 32 2 33 30 31 2 34 31 32 1 35 1 33 1 36 1 34 1 37 1 35 1 38 2 36 1 39 2 37 1 40 3 38 1 41 5 39 1 42 5 40 1 43 5 41 1 44 7 42 1 45 8 43 1 46 9 44 1 47 9 45 1 48 9 46 1 49 11 47 1 50 11 48 1 51 11 49 1 52 12 50 1 53 12 51 1 54 12 52 1 55 15 53 1 56 16 54 1 57 16 55 1 58 17 56 1 59 17 57 1 60 18 58 1 61 18 59 1 62 22 60 1 63 23 61 1 64 24 62 1 65 24 63 1 66 25 64 1 67 25 65 1 68 26 66 1 69 26 67 1 70 29 68 1 71 30 69 1 72 31 70 1 73 32 71 1 @PROPERTY_DATA Total_Score | 8.6246 Crash | -2.5225 Polar | 6.1142 FragIndex | 1 FragRMSD | 0.523 @MOLECULE BindingDB_13167 71 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -9.1592 -10.0774 -1.7689 C 2 N -7.7194 -10.0029 -2.1697 N 3 C -6.6628 -9.9207 -1.1078 C 4 C -7.0972 -9.8038 0.2929 C 5 C -5.6500 -8.7805 -1.4180 C 6 O -7.7284 -8.8187 0.6514 O 7 N -6.8362 -10.8006 1.1390 N 8 C -7.2935 -10.9599 2.4987 C 9 C -7.3913 -13.6113 2.5128 C 10 C -8.1960 -12.2542 2.6361 C 11 C -8.9156 -12.2545 4.0477 C 12 C -9.3400 -12.2552 1.5392 C 13 C -6.1029 -10.9131 3.3797 C 14 O -5.1459 -11.5697 2.9806 O 15 C -4.7810 -10.2684 5.3505 C 16 C -6.9147 -9.2523 5.0128 C 17 C -6.1784 -8.4376 6.0972 C 18 C -5.1099 -9.4050 6.5905 C 19 N -5.9701 -10.2251 4.5322 N 20 C -4.2739 -11.5847 5.7414 C 21 O -5.0418 -12.5442 5.7744 O 22 N -3.0057 -11.7173 6.1203 N 23 C -2.3711 -12.8917 6.6637 C 24 C 0.2010 -13.7357 5.3063 C 25 C -1.1833 -13.8549 4.6091 C 26 C -2.3122 -14.0656 5.6440 C 27 C 0.1944 -12.9258 6.5568 C 28 C -1.0201 -12.5189 7.1887 C 29 C 1.4320 -12.5935 7.1386 C 30 C -0.9361 -11.7275 8.3611 C 31 C 0.3022 -11.3870 8.9153 C 32 C 1.4918 -11.8277 8.3141 C 33 H -9.3145 -10.8928 -1.0280 H 34 H -9.7192 -10.3023 -2.6990 H 35 H -9.4656 -9.0763 -1.3614 H 36 H -7.5236 -10.8803 -2.6895 H 37 H -7.6250 -9.1935 -2.8106 H 38 H -6.1044 -10.8666 -1.2150 H 39 H -5.2854 -8.8808 -2.4376 H 40 H -4.8036 -8.8524 -0.7283 H 41 H -6.1182 -7.8001 -1.3083 H 42 H -6.3230 -11.5412 0.7802 H 43 H -7.9412 -10.1051 2.7357 H 44 H -6.7991 -13.6284 1.5782 H 45 H -8.0777 -14.4662 2.5018 H 46 H -6.7019 -13.7274 3.3627 H 47 H -8.1772 -12.2270 4.8648 H 48 H -9.5253 -13.1521 4.1682 H 49 H -9.5665 -11.3728 4.1410 H 50 H -9.8239 -11.2726 1.4908 H 51 H -10.0924 -13.0226 1.7640 H 52 H -8.8966 -12.4756 0.5638 H 53 H -4.0055 -9.7550 4.7727 H 54 H -7.7932 -9.7459 5.4371 H 55 H -7.2350 -8.5565 4.2355 H 56 H -5.7167 -7.5546 5.6554 H 57 H -6.8535 -8.1248 6.8882 H 58 H -5.5227 -10.0145 7.4001 H 59 H -4.2275 -8.8770 6.9584 H 60 H -2.4663 -10.9119 6.1040 H 61 H -2.9641 -13.2476 7.5135 H 62 H 0.5746 -14.7368 5.5478 H 63 H 0.9015 -13.2832 4.5908 H 64 H -1.3797 -12.9376 4.0371 H 65 H -1.1510 -14.6907 3.9004 H 66 H -2.1217 -14.9974 6.1784 H 67 H -3.2763 -14.1744 5.1451 H 68 H 2.3118 -12.8976 6.7037 H 69 H -1.7931 -11.4147 8.8249 H 70 H 0.3410 -10.8241 9.7653 H 71 H 2.3895 -11.5871 8.7235 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 am 7 7 8 1 8 8 10 1 9 8 13 1 10 9 10 1 11 10 11 1 12 10 12 1 13 13 14 2 14 13 19 am 15 15 18 1 16 15 19 1 17 15 20 1 18 16 17 1 19 16 19 1 20 17 18 1 21 20 21 2 22 20 22 am 23 23 22 1 24 23 26 1 25 23 28 1 26 24 25 1 27 24 27 1 28 25 26 1 29 27 28 2 30 27 29 1 31 28 30 1 32 29 32 2 33 30 31 2 34 31 32 1 35 1 33 1 36 1 34 1 37 1 35 1 38 2 36 1 39 2 37 1 40 3 38 1 41 5 39 1 42 5 40 1 43 5 41 1 44 7 42 1 45 8 43 1 46 9 44 1 47 9 45 1 48 9 46 1 49 11 47 1 50 11 48 1 51 11 49 1 52 12 50 1 53 12 51 1 54 12 52 1 55 15 53 1 56 16 54 1 57 16 55 1 58 17 56 1 59 17 57 1 60 18 58 1 61 18 59 1 62 22 60 1 63 23 61 1 64 24 62 1 65 24 63 1 66 25 64 1 67 25 65 1 68 26 66 1 69 26 67 1 70 29 68 1 71 30 69 1 72 31 70 1 73 32 71 1 @PROPERTY_DATA Total_Score | 7.3020 Crash | -3.3180 Polar | 6.0831 FragIndex | 1 FragRMSD | 1.490 @MOLECULE BindingDB_13174 82 85 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.8632 -10.6826 -2.5867 C 2 N -8.2594 -9.5193 -1.8876 N 3 C -7.0008 -9.7478 -1.1164 C 4 C -7.2460 -9.6111 0.3081 C 5 C -5.8703 -8.7875 -1.5925 C 6 O -7.8033 -8.5961 0.7232 O 7 N -6.9156 -10.5970 1.1501 N 8 C -7.2748 -10.7796 2.5347 C 9 C -7.3161 -13.4023 2.3887 C 10 C -8.1569 -12.1046 2.6389 C 11 C -8.8236 -12.2377 4.0455 C 12 C -9.3175 -12.0707 1.5837 C 13 C -6.0658 -10.7689 3.3911 C 14 O -5.0493 -11.2124 2.8716 O 15 C -4.8385 -10.6764 5.5340 C 16 C -6.9800 -9.6201 5.4070 C 17 C -6.3455 -9.2445 6.7657 C 18 C -5.3204 -10.3630 6.9602 C 19 N -5.9934 -10.4076 4.6940 N 20 C -4.2309 -12.0068 5.5074 C 21 O -4.9359 -12.9793 5.2838 O 22 N -2.9454 -12.1245 5.8156 N 23 C -2.1394 -13.3129 5.9027 C 24 C 0.1568 -14.1897 7.6598 C 25 C -1.1960 -14.9441 7.6648 C 26 C -2.3470 -13.9747 7.3048 C 27 C 0.3722 -13.3425 6.4545 C 28 C -0.7083 -12.9649 5.6021 C 29 C 1.6813 -12.8934 6.1647 C 30 C -0.4144 -12.2232 4.4294 C 31 C 0.8872 -11.7881 4.1507 C 32 C 1.9354 -12.1048 5.0292 C 33 O -7.2397 -9.2523 7.8952 O 34 C -8.0388 -8.1795 8.1904 C 35 C -9.7228 -6.0836 9.0983 C 36 C -10.1838 -7.4156 9.1131 C 37 C -9.3501 -8.4495 8.6379 C 38 C -7.5835 -6.8383 8.1951 C 39 C -8.4131 -5.8016 8.6634 C 40 H -8.1697 -11.0691 -3.3292 H 41 H -9.7767 -10.3616 -3.0954 H 42 H -9.1165 -11.4786 -1.8798 H 43 H -8.1030 -8.7988 -2.6028 H 44 H -8.9743 -9.1616 -1.2459 H 45 H -6.6237 -10.7634 -1.3097 H 46 H -5.7037 -8.9080 -2.6653 H 47 H -4.9339 -9.0130 -1.0727 H 48 H -6.1316 -7.7451 -1.4061 H 49 H -6.4017 -11.3194 0.7525 H 50 H -7.9062 -9.9440 2.8466 H 51 H -6.8183 -13.3699 1.4213 H 52 H -7.9496 -14.2868 2.4061 H 53 H -6.5555 -13.5325 3.1571 H 54 H -8.0754 -12.3466 4.8289 H 55 H -9.4607 -13.1191 4.1024 H 56 H -9.4475 -11.3654 4.2601 H 57 H -9.9120 -11.1608 1.6898 H 58 H -9.9872 -12.9251 1.7026 H 59 H -8.9286 -12.1020 0.5666 H 60 H -4.0856 -9.9405 5.2354 H 61 H -7.9002 -10.1786 5.5881 H 62 H -7.2222 -8.6979 4.8677 H 63 H -5.7942 -8.2984 6.7033 H 64 H -5.8073 -11.2308 7.4219 H 65 H -4.4968 -10.0406 7.6067 H 66 H -2.4703 -11.2901 5.9805 H 67 H -2.4654 -14.0224 5.1393 H 68 H 0.2213 -13.5462 8.5418 H 69 H 0.9526 -14.9396 7.7296 H 70 H -1.1628 -15.7550 6.9328 H 71 H -1.3727 -15.3824 8.6532 H 72 H -2.4042 -13.1998 8.0803 H 73 H -3.2811 -14.5415 7.3257 H 74 H 2.4564 -13.1387 6.7856 H 75 H -1.1622 -11.9752 3.7764 H 76 H 1.0758 -11.2285 3.3193 H 77 H 2.8868 -11.7905 4.8357 H 78 H -10.3223 -5.3216 9.4302 H 79 H -11.1174 -7.6253 9.4581 H 80 H -9.6982 -9.4111 8.6538 H 81 H -6.6515 -6.6179 7.8538 H 82 H -8.0760 -4.8346 8.6455 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 am 7 7 8 1 8 8 10 1 9 8 13 1 10 9 10 1 11 10 11 1 12 10 12 1 13 13 14 2 14 13 19 am 15 15 18 1 16 15 19 1 17 15 20 1 18 16 17 1 19 16 19 1 20 17 18 1 21 17 33 1 22 20 21 2 23 20 22 am 24 23 22 1 25 23 26 1 26 23 28 1 27 24 25 1 28 24 27 1 29 25 26 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 32 2 34 30 31 2 35 31 32 1 36 33 34 1 37 34 37 1 38 34 38 2 39 35 36 1 40 35 39 2 41 36 37 2 42 38 39 1 43 1 40 1 44 1 41 1 45 1 42 1 46 2 43 1 47 2 44 1 48 3 45 1 49 5 46 1 50 5 47 1 51 5 48 1 52 7 49 1 53 8 50 1 54 9 51 1 55 9 52 1 56 9 53 1 57 11 54 1 58 11 55 1 59 11 56 1 60 12 57 1 61 12 58 1 62 12 59 1 63 15 60 1 64 16 61 1 65 16 62 1 66 17 63 1 67 18 64 1 68 18 65 1 69 22 66 1 70 23 67 1 71 24 68 1 72 24 69 1 73 25 70 1 74 25 71 1 75 26 72 1 76 26 73 1 77 29 74 1 78 30 75 1 79 31 76 1 80 32 77 1 81 35 78 1 82 36 79 1 83 37 80 1 84 38 81 1 85 39 82 1 @PROPERTY_DATA Total_Score | 10.3963 Crash | -2.6285 Polar | 5.9985 FragIndex | 1 FragRMSD | 0.270 @MOLECULE BindingDB_13176 86 90 0 0 0 SMALL NO_CHARGES @ATOM 1 C -9.3228 -9.8392 -1.7477 C 2 N -7.9390 -9.6240 -2.2180 N 3 C -6.8485 -9.8173 -1.2131 C 4 C -7.3234 -9.7639 0.1709 C 5 C -5.7527 -8.7514 -1.4527 C 6 O -7.9149 -8.7507 0.5368 O 7 N -7.0607 -10.7675 1.0026 N 8 C -7.4420 -10.9222 2.3924 C 9 C -6.2374 -10.7904 3.2391 C 10 O -5.2940 -11.4934 2.8992 O 11 C -4.8762 -9.8765 5.0683 C 12 C -7.1055 -9.0627 4.7665 C 13 C -6.5844 -8.4217 6.0699 C 14 C -5.0659 -8.6618 6.0163 C 15 N -6.1021 -9.9938 4.3205 N 16 C -4.4659 -11.1059 5.7563 C 17 O -5.1081 -11.5311 6.7167 O 18 N -3.3315 -11.6903 5.3597 N 19 C -2.6027 -12.8094 5.8906 C 20 C -0.5088 -13.3528 8.0147 C 21 C -1.8749 -14.0838 8.0229 C 22 C -2.9444 -13.1713 7.3728 C 23 C -0.1532 -12.8204 6.6720 C 24 C -1.1331 -12.6096 5.6472 C 25 C 1.2108 -12.5676 6.3955 C 26 C -0.6792 -12.2513 4.3529 C 27 C 0.6779 -12.0089 4.0877 C 28 C 1.6259 -12.1431 5.1217 C 29 C -8.2573 -12.2584 2.5809 C 30 C -7.8014 -13.4556 1.6653 C 31 C -8.6744 -14.7260 1.8924 C 32 C -8.6823 -15.1583 3.3866 C 33 C -9.1552 -13.9940 4.3032 C 34 C -8.3172 -12.7102 4.0822 C 35 O -7.1491 -9.0966 7.2214 O 36 C -8.0254 -8.4097 8.0382 C 37 C -7.8065 -7.0900 8.4939 C 38 C -9.2570 -9.0261 8.3388 C 39 C -10.2354 -8.3659 9.1132 C 40 C -9.9931 -7.0614 9.5813 C 41 C -8.7829 -6.4150 9.2687 C 42 H -9.4657 -10.8812 -1.4453 H 43 H -10.0148 -9.6182 -2.5680 H 44 H -9.5605 -9.1768 -0.9094 H 45 H -7.7943 -10.2675 -3.0042 H 46 H -7.8870 -8.6727 -2.5801 H 47 H -6.3763 -10.7845 -1.4262 H 48 H -5.4074 -8.8010 -2.4861 H 49 H -4.8988 -8.9353 -0.7953 H 50 H -6.1370 -7.7483 -1.2612 H 51 H -6.4980 -11.4722 0.6236 H 52 H -8.1474 -10.1237 2.6378 H 53 H -4.1231 -9.5748 4.3409 H 54 H -8.0660 -9.5574 4.9692 H 55 H -7.2376 -8.2793 4.0042 H 56 H -6.7863 -7.3382 6.0854 H 57 H -4.6408 -8.8188 7.0136 H 58 H -4.6001 -7.7662 5.5897 H 59 H -2.9400 -11.2843 4.5705 H 60 H -2.8947 -13.6672 5.2871 H 61 H -0.5245 -12.5216 8.7250 H 62 H 0.2482 -14.0691 8.3583 H 63 H -1.7886 -15.0242 7.4621 H 64 H -2.1730 -14.3279 9.0495 H 65 H -3.0896 -12.2184 7.9230 H 66 H -3.8965 -13.7079 7.4185 H 67 H 1.9249 -12.6876 7.1236 H 68 H -1.3418 -12.1620 3.5770 H 69 H 0.9788 -11.7000 3.1587 H 70 H 2.6158 -11.9603 4.9299 H 71 H -9.2947 -12.0369 2.2796 H 72 H -7.9213 -13.1897 0.6049 H 73 H -6.7426 -13.6917 1.8499 H 74 H -9.7103 -14.5149 1.5795 H 75 H -8.2923 -15.5525 1.2723 H 76 H -9.3639 -16.0068 3.5253 H 77 H -7.6691 -15.4804 3.6710 H 78 H -10.2126 -13.7648 4.1091 H 79 H -9.0475 -14.3042 5.3505 H 80 H -7.3009 -12.8968 4.4544 H 81 H -8.7584 -11.9071 4.6822 H 82 H -6.9351 -6.6094 8.2614 H 83 H -9.4475 -9.9667 7.9956 H 84 H -11.1244 -8.8374 9.3188 H 85 H -10.7056 -6.5719 10.1317 H 86 H -8.6200 -5.4560 9.5938 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 am 7 7 8 1 8 8 9 1 9 8 29 1 10 9 10 2 11 9 15 am 12 11 14 1 13 11 15 1 14 11 16 1 15 12 13 1 16 12 15 1 17 13 14 1 18 13 35 1 19 16 17 2 20 16 18 am 21 19 18 1 22 19 22 1 23 19 24 1 24 20 21 1 25 20 23 1 26 21 22 1 27 23 24 2 28 23 25 1 29 24 26 1 30 25 28 2 31 26 27 2 32 27 28 1 33 29 30 1 34 29 34 1 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 35 36 1 40 36 37 1 41 36 38 2 42 37 41 2 43 38 39 1 44 39 40 2 45 40 41 1 46 1 42 1 47 1 43 1 48 1 44 1 49 2 45 1 50 2 46 1 51 3 47 1 52 5 48 1 53 5 49 1 54 5 50 1 55 7 51 1 56 8 52 1 57 11 53 1 58 12 54 1 59 12 55 1 60 13 56 1 61 14 57 1 62 14 58 1 63 18 59 1 64 19 60 1 65 20 61 1 66 20 62 1 67 21 63 1 68 21 64 1 69 22 65 1 70 22 66 1 71 25 67 1 72 26 68 1 73 27 69 1 74 28 70 1 75 29 71 1 76 30 72 1 77 30 73 1 78 31 74 1 79 31 75 1 80 32 76 1 81 32 77 1 82 33 78 1 83 33 79 1 84 34 80 1 85 34 81 1 86 37 82 1 87 38 83 1 88 39 84 1 89 40 85 1 90 41 86 1 @PROPERTY_DATA Total_Score | 9.6505 Crash | -3.6690 Polar | 5.7010 FragIndex | 1 FragRMSD | 0.931 @MOLECULE BindingDB_13177 74 76 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.6777 -10.8553 -2.8566 C 2 N -8.4634 -9.6964 -1.9281 N 3 C -7.1670 -9.8453 -1.1335 C 4 C -7.2775 -9.7144 0.3247 C 5 C -6.0977 -8.8626 -1.6694 C 6 O -7.6977 -8.6641 0.8082 O 7 N -7.0446 -10.7684 1.1025 N 8 C -7.4119 -10.9211 2.4822 C 9 C -6.1881 -10.9951 3.3074 C 10 O -5.2243 -11.5546 2.7762 O 11 C -4.8148 -10.6569 5.3038 C 12 C -6.9772 -9.6647 5.1950 C 13 C -6.2506 -9.0322 6.3723 C 14 C -5.1725 -10.0688 6.6833 C 15 N -6.0243 -10.4915 4.5350 N 16 C -4.2012 -11.9788 5.4599 C 17 O -4.8965 -12.9657 5.6640 O 18 N -2.8792 -12.0274 5.5284 N 19 C -2.0313 -13.1499 5.7507 C 20 C 0.1191 -13.7375 7.7901 C 21 C -1.2376 -14.5006 7.8099 C 22 C -2.3552 -13.6465 7.1996 C 23 C 0.4379 -13.0598 6.5051 C 24 C -0.5758 -12.8061 5.5380 C 25 C 1.7907 -12.6953 6.2274 C 26 C -0.1961 -12.2004 4.2985 C 27 C 1.1518 -11.8490 4.0322 C 28 C 2.1300 -12.0790 5.0014 C 29 C -8.4274 -12.1139 2.7005 C 30 C -7.7628 -13.5228 2.4408 C 31 C -8.9732 -12.1136 4.1725 C 32 C -9.6728 -11.9674 1.7478 C 33 C -9.7468 -9.4468 -1.1942 C 34 H -7.8286 -10.9692 -3.5311 H 35 H -9.5712 -10.7153 -3.4737 H 36 H -8.7899 -11.7783 -2.2748 H 37 H -8.3560 -8.8717 -2.5339 H 38 H -6.7327 -10.8468 -1.3140 H 39 H -6.0588 -8.9067 -2.7578 H 40 H -5.1170 -9.1232 -1.2767 H 41 H -6.3311 -7.8381 -1.3808 H 42 H -6.5976 -11.5384 0.6982 H 43 H -8.0001 -10.0377 2.7659 H 44 H -4.0717 -9.9940 4.8418 H 45 H -7.8127 -10.2759 5.5308 H 46 H -7.3432 -8.8639 4.5464 H 47 H -5.7922 -8.0947 6.0849 H 48 H -6.9135 -8.8547 7.1923 H 49 H -5.5947 -10.8176 7.3566 H 50 H -4.2988 -9.6111 7.1723 H 51 H -2.4118 -11.1942 5.4053 H 52 H -2.2387 -13.9905 5.0726 H 53 H 0.0960 -12.9599 8.5673 H 54 H 0.9075 -14.4460 8.0443 H 55 H -1.1528 -15.4462 7.2444 H 56 H -1.4706 -14.7665 8.8579 H 57 H -2.5090 -12.7858 7.8711 H 58 H -3.2839 -14.2262 7.2161 H 59 H 2.5093 -12.8518 6.9244 H 60 H -0.8689 -12.0343 3.5609 H 61 H 1.4112 -11.4041 3.1394 H 62 H 3.1099 -11.8265 4.8266 H 63 H -7.4475 -13.6030 1.4131 H 64 H -8.4517 -14.3396 2.6401 H 65 H -6.8869 -13.6594 3.0689 H 66 H -8.1552 -12.2189 4.8957 H 67 H -9.6828 -12.9342 4.3359 H 68 H -9.4969 -11.1667 4.3828 H 69 H -10.1871 -11.0069 1.9225 H 70 H -10.3994 -12.7747 1.9313 H 71 H -9.3758 -12.0041 0.6961 H 72 H -10.5697 -9.3070 -1.9059 H 73 H -9.6973 -8.5313 -0.6037 H 74 H -9.9922 -10.2866 -0.5322 H @BOND 1 1 2 1 2 2 3 1 3 2 33 1 4 3 4 1 5 3 5 1 6 4 6 2 7 4 7 am 8 7 8 1 9 8 9 1 10 8 29 1 11 9 10 2 12 9 15 am 13 11 14 1 14 11 15 1 15 11 16 1 16 12 13 1 17 12 15 1 18 13 14 1 19 16 17 2 20 16 18 am 21 19 18 1 22 19 22 1 23 19 24 1 24 20 21 1 25 20 23 1 26 21 22 1 27 23 24 2 28 23 25 1 29 24 26 1 30 25 28 2 31 26 27 2 32 27 28 1 33 29 30 1 34 29 31 1 35 29 32 1 36 1 34 1 37 1 35 1 38 1 36 1 39 2 37 1 40 3 38 1 41 5 39 1 42 5 40 1 43 5 41 1 44 7 42 1 45 8 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 13 47 1 50 13 48 1 51 14 49 1 52 14 50 1 53 18 51 1 54 19 52 1 55 20 53 1 56 20 54 1 57 21 55 1 58 21 56 1 59 22 57 1 60 22 58 1 61 25 59 1 62 26 60 1 63 27 61 1 64 28 62 1 65 30 63 1 66 30 64 1 67 30 65 1 68 31 66 1 69 31 67 1 70 31 68 1 71 32 69 1 72 32 70 1 73 32 71 1 74 33 72 1 75 33 73 1 76 33 74 1 @PROPERTY_DATA Total_Score | 8.2591 Crash | -3.4197 Polar | 6.0812 FragIndex | 1 FragRMSD | 0.278 @MOLECULE BindingDB_13178 85 88 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.6682 -10.7448 -2.8380 C 2 N -8.5036 -9.6694 -1.8113 N 3 C -7.2277 -9.8530 -0.9882 C 4 C -7.3464 -9.7153 0.4718 C 5 C -6.1264 -8.8909 -1.5137 C 6 O -7.6893 -8.6367 0.9308 O 7 N -7.0756 -10.7493 1.2752 N 8 C -7.3491 -10.8967 2.6949 C 9 C -6.0854 -10.9768 3.4586 C 10 O -5.1383 -11.4655 2.8492 O 11 C -4.5819 -10.7327 5.3936 C 12 C -6.8037 -9.8822 5.5758 C 13 C -5.9740 -9.2400 6.7096 C 14 C -4.7791 -10.1945 6.8304 C 15 N -5.8712 -10.5957 4.7396 N 16 C -3.9580 -12.0572 5.4401 C 17 O -4.6246 -13.0533 5.1899 O 18 N -2.6697 -12.1467 5.7598 N 19 C -1.8625 -13.3367 5.7330 C 20 C 0.1393 -13.6824 7.9604 C 21 C -1.3891 -13.7455 8.2159 C 22 C -2.1270 -14.2588 6.9591 C 23 C 0.5162 -13.0979 6.6439 C 24 C -0.4287 -12.9309 5.5911 C 25 C 1.8666 -12.7309 6.4275 C 26 C -0.0050 -12.3528 4.3701 C 27 C 1.3318 -11.9658 4.1813 C 28 C 2.2679 -12.1560 5.2105 C 29 C -8.3222 -12.1382 2.9071 C 30 C -8.7767 -12.2449 4.3991 C 31 C -9.6222 -11.9603 2.0464 C 32 C -7.6519 -13.4974 2.5057 C 33 C -9.8010 -9.4795 -1.0864 C 34 O -6.6283 -9.1730 7.9927 O 35 C -7.5679 -8.1966 8.1870 C 36 C -8.8577 -8.5742 8.6207 C 37 C -7.2348 -6.8253 8.1275 C 38 C -8.1829 -5.8454 8.4835 C 39 C -9.4633 -6.2308 8.9243 C 40 C -9.8012 -7.5956 8.9929 C 41 H -7.7918 -10.7733 -3.4858 H 42 H -9.5391 -10.5624 -3.4737 H 43 H -8.7864 -11.7234 -2.3632 H 44 H -8.3739 -8.8097 -2.3602 H 45 H -6.8256 -10.8577 -1.1672 H 46 H -5.9723 -9.0417 -2.5829 H 47 H -5.1746 -9.0709 -1.0048 H 48 H -6.4120 -7.8508 -1.3608 H 49 H -6.6732 -11.5238 0.8420 H 50 H -7.8855 -10.0075 3.0269 H 51 H -3.9067 -10.0659 4.8469 H 52 H -7.5407 -10.5822 5.9968 H 53 H -7.3157 -9.0746 5.0453 H 54 H -5.5884 -8.2570 6.4021 H 55 H -5.0288 -11.0115 7.5239 H 56 H -3.8854 -9.6752 7.2003 H 57 H -2.2113 -11.3109 5.9560 H 58 H -2.1244 -13.9161 4.8423 H 59 H 0.5859 -13.0918 8.7666 H 60 H 0.5545 -14.6928 8.0168 H 61 H -1.5932 -14.4088 9.0609 H 62 H -1.7581 -12.7481 8.4714 H 63 H -3.1964 -14.3292 7.1695 H 64 H -1.7713 -15.2673 6.7315 H 65 H 2.5643 -12.8680 7.1641 H 66 H -0.6686 -12.2174 3.6041 H 67 H 1.6261 -11.5522 3.2926 H 68 H 3.2420 -11.8797 5.0743 H 69 H -7.9283 -12.4482 5.0503 H 70 H -9.5033 -13.0546 4.5351 H 71 H -9.2387 -11.3124 4.7253 H 72 H -10.0550 -10.9680 2.2014 H 73 H -10.3803 -12.7047 2.3075 H 74 H -9.4037 -12.0792 0.9830 H 75 H -7.3318 -13.4880 1.4616 H 76 H -8.3522 -14.3277 2.6342 H 77 H -6.7779 -13.6981 3.1287 H 78 H -10.6148 -9.2912 -1.7972 H 79 H -9.7646 -8.6181 -0.4204 H 80 H -10.0605 -10.3627 -0.5019 H 81 H -9.1042 -9.5641 8.6956 H 82 H -6.2948 -6.5361 7.8525 H 83 H -7.9365 -4.8561 8.4259 H 84 H -10.1470 -5.5198 9.1911 H 85 H -10.7306 -7.8752 9.3211 H @BOND 1 1 2 1 2 2 3 1 3 2 33 1 4 3 4 1 5 3 5 1 6 4 6 2 7 4 7 am 8 7 8 1 9 8 9 1 10 8 29 1 11 9 10 2 12 9 15 am 13 11 14 1 14 11 15 1 15 11 16 1 16 12 13 1 17 12 15 1 18 13 14 1 19 13 34 1 20 16 17 2 21 16 18 am 22 19 18 1 23 19 22 1 24 19 24 1 25 20 21 1 26 20 23 1 27 21 22 1 28 23 24 2 29 23 25 1 30 24 26 1 31 25 28 2 32 26 27 2 33 27 28 1 34 29 30 1 35 29 31 1 36 29 32 1 37 34 35 1 38 35 36 1 39 35 37 2 40 36 40 2 41 37 38 1 42 38 39 2 43 39 40 1 44 1 41 1 45 1 42 1 46 1 43 1 47 2 44 1 48 3 45 1 49 5 46 1 50 5 47 1 51 5 48 1 52 7 49 1 53 8 50 1 54 11 51 1 55 12 52 1 56 12 53 1 57 13 54 1 58 14 55 1 59 14 56 1 60 18 57 1 61 19 58 1 62 20 59 1 63 20 60 1 64 21 61 1 65 21 62 1 66 22 63 1 67 22 64 1 68 25 65 1 69 26 66 1 70 27 67 1 71 28 68 1 72 30 69 1 73 30 70 1 74 30 71 1 75 31 72 1 76 31 73 1 77 31 74 1 78 32 75 1 79 32 76 1 80 32 77 1 81 33 78 1 82 33 79 1 83 33 80 1 84 36 81 1 85 37 82 1 86 38 83 1 87 39 84 1 88 40 85 1 @PROPERTY_DATA Total_Score | 9.1985 Crash | -3.7434 Polar | 5.4869 FragIndex | 1 FragRMSD | 0.243