@MOLECULE BindingDB_12112 57 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.0710 -2.1173 9.7136 C 2 C 18.3435 -1.0095 9.2572 C 3 N 19.1373 -0.3538 8.3785 N 4 C 20.2896 -1.0232 8.2020 C 5 C 20.2791 -2.1429 9.0275 C 6 C 21.3734 -0.7804 7.3469 C 7 C 22.4398 -1.7092 7.3141 C 8 C 21.3319 -3.0791 9.0027 C 9 C 17.0427 -0.6108 9.5572 C 10 C 16.0706 -1.2222 10.3201 C 11 C 13.7579 -0.6433 10.8963 C 12 C 14.9665 -0.3763 10.2398 C 13 C 15.9554 -2.4304 11.0428 C 14 C 14.7614 -2.7124 11.7385 C 15 C 13.6680 -1.8139 11.6902 C 16 N 16.5352 0.4732 9.0753 N 17 N 15.3329 0.6399 9.4509 N 18 C 12.5047 -2.1125 12.4159 C 19 N 11.3895 -2.7040 11.9723 N 20 N 10.6316 -2.8403 12.9866 N 21 N 11.1673 -2.3956 13.9998 N 22 N 12.3125 -1.9490 13.7239 N 23 C 22.4222 -2.8811 8.1143 C 24 C 23.5453 -3.8616 8.0289 C 25 C 25.0509 -6.0596 5.2166 C 26 C 22.6348 -5.9507 4.9071 C 27 C 22.4496 -5.3434 6.3216 C 28 C 24.9049 -5.3812 6.6056 C 29 N 23.6619 -4.5499 6.7026 N 30 N 23.8290 -6.7809 4.8784 N 31 C 23.8173 -8.0999 4.6023 C 32 C 22.6259 -8.8750 4.3044 C 33 O 24.8618 -8.7378 4.5932 O 34 H 18.7899 -2.8151 10.3961 H 35 H 18.8852 0.4472 7.8918 H 36 H 21.3828 0.0506 6.7446 H 37 H 23.2151 -1.5369 6.6677 H 38 H 21.2866 -3.9087 9.5987 H 39 H 12.9744 0.0136 10.8337 H 40 H 16.7126 -3.1065 11.0771 H 41 H 14.6926 -3.5894 12.2683 H 42 H 14.7590 1.3898 9.2146 H 43 H 12.9171 -1.5074 14.3446 H 44 H 24.4689 -3.3078 8.2317 H 45 H 23.4417 -4.6152 8.8162 H 46 H 25.2387 -5.2891 4.4575 H 47 H 25.9412 -6.6954 5.2577 H 48 H 21.7139 -6.4562 4.6219 H 49 H 22.7629 -5.1288 4.2063 H 50 H 21.5590 -4.7061 6.2914 H 51 H 22.2638 -6.1495 7.0385 H 52 H 24.9065 -6.1526 7.3807 H 53 H 25.7780 -4.7469 6.7665 H 54 H 23.7505 -3.8154 5.9941 H 55 H 21.9319 -8.8096 5.1387 H 56 H 22.8470 -9.9285 4.1419 H 57 H 22.1547 -8.4935 3.4002 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 23 1 11 8 23 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 18 1 22 16 17 1 23 18 19 2 24 18 22 1 25 19 20 1 26 20 21 2 27 21 22 1 28 23 24 1 29 24 29 1 30 25 28 1 31 25 30 1 32 26 27 1 33 26 30 1 34 27 29 1 35 28 29 1 36 30 31 am 37 31 32 1 38 31 33 2 39 1 34 1 40 3 35 1 41 6 36 1 42 7 37 1 43 8 38 1 44 11 39 1 45 13 40 1 46 14 41 1 47 17 42 1 48 22 43 1 49 24 44 1 50 24 45 1 51 25 46 1 52 25 47 1 53 26 48 1 54 26 49 1 55 27 50 1 56 27 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 32 55 1 61 32 56 1 62 32 57 1 @PROPERTY_DATA Total_Score | 6.7167 Crash | -0.5578 Polar | 3.2590 FragIndex | 1 FragRMSD | 0.758 @MOLECULE BindingDB_12121 53 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.4530 -1.9778 9.2811 C 2 C 18.7331 -0.7929 9.0388 C 3 N 19.5068 -0.0280 8.2337 N 4 C 20.6472 -0.6733 7.9239 C 5 C 20.6435 -1.9018 8.5831 C 6 C 21.6971 -0.3332 7.0602 C 7 C 22.7702 -1.2434 6.8923 C 8 C 21.7123 -2.8140 8.4336 C 9 C 17.4323 -0.4896 9.4002 C 10 C 16.5460 -1.1521 10.2190 C 11 C 14.1305 -1.0044 10.5931 C 12 C 15.3104 -0.5473 9.9984 C 13 C 16.6352 -2.2038 11.1586 C 14 C 15.4668 -2.6661 11.7913 C 15 C 14.1944 -2.0948 11.5061 C 16 N 16.7764 0.4649 8.8255 N 17 N 15.5515 0.4639 9.1586 N 18 C 22.7866 -2.5028 7.5658 C 19 C 23.9186 -3.4527 7.3891 C 20 C 22.2338 -6.1902 5.2010 C 21 C 24.5987 -6.6537 5.3299 C 22 C 24.8623 -5.2371 5.9103 C 23 C 22.4454 -4.7556 5.7465 C 24 N 23.6550 -4.7271 6.6359 N 25 O 23.4128 -6.6568 4.5061 O 26 C 13.0422 -2.5674 12.1615 C 27 C 12.8140 -2.5794 13.5451 C 28 C 11.8622 -3.0687 11.6265 C 29 N 11.6008 -3.0877 13.7523 N 30 N 11.0249 -3.3904 12.6273 N 31 H 19.1471 -2.7953 9.8092 H 32 H 19.2442 0.8256 7.8639 H 33 H 21.6832 0.5499 6.5484 H 34 H 23.5348 -0.9920 6.2599 H 35 H 21.6927 -3.6948 8.9551 H 36 H 13.2437 -0.5407 10.3834 H 37 H 17.5305 -2.6343 11.3924 H 38 H 15.5401 -3.4532 12.4449 H 39 H 14.8806 1.0853 8.8254 H 40 H 24.7469 -2.8960 6.9426 H 41 H 24.2704 -3.7411 8.3799 H 42 H 21.9850 -6.8788 6.0184 H 43 H 21.3993 -6.1985 4.4960 H 44 H 25.4470 -6.9545 4.7077 H 45 H 24.5054 -7.3816 6.1453 H 46 H 25.7135 -5.3018 6.5923 H 47 H 25.1268 -4.5647 5.0876 H 48 H 22.5521 -4.0501 4.9125 H 49 H 21.5508 -4.4791 6.3151 H 50 H 23.4548 -5.4202 7.3560 H 51 H 13.4604 -2.2570 14.2668 H 52 H 11.6604 -3.2083 10.6321 H 53 H 11.1919 -3.2116 14.6276 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 2 32 26 28 1 33 27 29 1 34 28 30 2 35 29 30 1 36 1 31 1 37 3 32 1 38 6 33 1 39 7 34 1 40 8 35 1 41 11 36 1 42 13 37 1 43 14 38 1 44 17 39 1 45 19 40 1 46 19 41 1 47 20 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 27 51 1 57 28 52 1 58 29 53 1 @PROPERTY_DATA Total_Score | 5.6937 Crash | -0.4701 Polar | 1.8051 FragIndex | 1 FragRMSD | 0.686 @MOLECULE BindingDB_12122 56 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.0111 -5.0793 15.7422 C 2 C 13.4015 -5.4261 14.5324 C 3 N 13.0079 -6.7150 14.6183 N 4 C 13.3295 -7.2059 15.8244 C 5 C 13.9330 -6.1901 16.5662 C 6 C 13.1206 -8.4800 16.3714 C 7 C 13.5288 -8.7099 17.7163 C 8 C 14.2760 -6.3855 17.9173 C 9 C 13.1570 -4.6017 13.4590 C 10 C 14.0119 -3.7085 12.8759 C 11 C 13.8958 -2.2405 10.9383 C 12 C 13.3022 -3.1584 11.8222 C 13 C 15.3617 -3.3665 13.0847 C 14 C 15.9814 -2.4711 12.1918 C 15 C 15.2705 -1.9122 11.0945 C 16 N 12.0518 -4.5890 12.8030 N 17 N 12.0921 -3.7344 11.8641 N 18 C 14.0423 -7.6631 18.5127 C 19 C 14.2351 -7.8592 19.9800 C 20 C 10.5624 -8.0243 21.3123 C 21 C 12.0439 -8.9818 22.9767 C 22 C 13.1851 -9.0869 21.9285 C 23 C 11.6784 -8.1311 20.2341 C 24 N 13.0178 -8.0301 20.8828 N 25 O 10.7492 -9.0221 22.3351 O 26 C 15.9491 -1.1045 10.1406 C 27 C 17.3136 -1.0798 9.8729 C 28 C 15.4179 -0.1974 9.2241 C 29 N 17.5375 -0.2162 8.8679 N 30 N 16.4163 0.3204 8.4900 N 31 C 18.8107 0.0315 8.2880 C 32 H 14.3547 -4.1494 16.0046 H 33 H 12.5653 -7.2065 13.9068 H 34 H 12.6818 -9.2218 15.8312 H 35 H 13.3347 -9.6223 18.1253 H 36 H 14.6521 -5.6137 18.4625 H 37 H 13.3491 -1.8866 10.1522 H 38 H 15.9006 -3.7903 13.8425 H 39 H 16.9656 -2.2445 12.3462 H 40 H 11.3617 -3.5609 11.2491 H 41 H 14.9332 -8.6915 20.0905 H 42 H 14.7607 -6.9944 20.3934 H 43 H 10.5922 -7.0181 21.7337 H 44 H 9.5949 -8.1759 20.8351 H 45 H 12.1170 -9.8243 23.6647 H 46 H 12.1480 -8.0608 23.5606 H 47 H 14.1398 -8.9680 22.4501 H 48 H 13.1643 -10.0849 21.4734 H 49 H 11.5352 -9.0904 19.7443 H 50 H 11.5239 -7.3382 19.5084 H 51 H 12.9676 -7.1556 21.4196 H 52 H 18.0296 -1.6487 10.3322 H 53 H 14.4334 0.0527 9.1156 H 54 H 19.5183 0.3518 9.0562 H 55 H 18.7454 0.8094 7.5262 H 56 H 19.1850 -0.8834 7.8242 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 2 32 26 28 1 33 27 29 1 34 28 30 2 35 29 30 1 36 29 31 1 37 1 32 1 38 3 33 1 39 6 34 1 40 7 35 1 41 8 36 1 42 11 37 1 43 13 38 1 44 14 39 1 45 17 40 1 46 19 41 1 47 19 42 1 48 20 43 1 49 20 44 1 50 21 45 1 51 21 46 1 52 22 47 1 53 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 27 52 1 58 28 53 1 59 31 54 1 60 31 55 1 61 31 56 1 @PROPERTY_DATA Total_Score | 5.7575 Crash | -1.3631 Polar | 3.1188 FragIndex | 1 FragRMSD | 1.326 @MOLECULE BindingDB_12123 53 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.5313 -2.2209 9.2681 C 2 C 18.9574 -0.9574 9.1186 C 3 N 19.8666 -0.1748 8.4992 N 4 C 20.9775 -0.8832 8.2234 C 5 C 20.7894 -2.1768 8.6938 C 6 C 22.1651 -0.5358 7.5574 C 7 C 23.1480 -1.5315 7.3570 C 8 C 21.7517 -3.1791 8.5043 C 9 C 17.6460 -0.6078 9.3948 C 10 C 16.7306 -1.2682 10.1803 C 11 C 14.3001 -1.1781 10.3873 C 12 C 15.5091 -0.7063 9.8510 C 13 C 16.7903 -2.2780 11.1573 C 14 C 15.5880 -2.7707 11.7072 C 15 C 14.3263 -2.2579 11.3054 C 16 N 17.0153 0.2913 8.7254 N 17 N 15.7737 0.2670 8.9800 N 18 C 22.9502 -2.8599 7.8178 C 19 C 23.9612 -3.9257 7.5624 C 20 C 24.7692 -6.7059 6.1153 C 21 C 22.5333 -5.9974 5.4997 C 22 C 23.0492 -4.5542 5.2610 C 23 C 25.3079 -5.2585 5.9218 C 24 N 24.2374 -4.2192 6.1144 N 25 O 23.6006 -6.9489 5.3084 O 26 C 13.1064 -2.8100 11.7833 C 27 C 12.9065 -3.9875 12.4977 C 28 C 11.5395 -4.0985 12.6805 C 29 N 11.8751 -2.2997 11.5834 N 30 N 10.9504 -3.0421 12.1057 N 31 H 19.0892 -3.0644 9.6288 H 32 H 19.7281 0.7525 8.2734 H 33 H 22.2989 0.4092 7.1994 H 34 H 24.0074 -1.2836 6.8611 H 35 H 21.5613 -4.1273 8.8399 H 36 H 13.4245 -0.7544 10.0839 H 37 H 17.6804 -2.6658 11.4650 H 38 H 15.6543 -3.5205 12.3961 H 39 H 15.1029 0.8333 8.5595 H 40 H 24.8922 -3.5972 8.0299 H 41 H 23.6695 -4.8474 8.0731 H 42 H 25.5354 -7.4208 5.8128 H 43 H 24.5386 -6.8946 7.1642 H 44 H 22.1091 -6.0917 6.5030 H 45 H 21.7424 -6.2223 4.7791 H 46 H 23.3504 -4.4698 4.2121 H 47 H 22.2369 -3.8386 5.4067 H 48 H 26.1535 -5.0843 6.5971 H 49 H 25.7003 -5.1737 4.9033 H 50 H 24.6216 -3.3463 5.7334 H 51 H 13.6107 -4.6577 12.8127 H 52 H 11.0592 -4.8559 13.1670 H 53 H 11.6909 -1.4781 11.0996 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 2 32 26 29 1 33 27 28 1 34 28 30 2 35 29 30 1 36 1 31 1 37 3 32 1 38 6 33 1 39 7 34 1 40 8 35 1 41 11 36 1 42 13 37 1 43 14 38 1 44 17 39 1 45 19 40 1 46 19 41 1 47 20 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 27 51 1 57 28 52 1 58 29 53 1 @PROPERTY_DATA Total_Score | 5.1284 Crash | -0.3423 Polar | 1.7246 FragIndex | 1 FragRMSD | 1.039 @MOLECULE BindingDB_12124 54 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.5667 -2.2084 9.2448 C 2 C 18.9645 -0.9431 9.1334 C 3 N 19.8534 -0.1413 8.5013 N 4 C 20.9759 -0.8253 8.2007 C 5 C 20.8200 -2.1334 8.6671 C 6 C 22.1590 -0.4478 7.5396 C 7 C 23.1838 -1.4108 7.3508 C 8 C 21.8146 -3.1101 8.4660 C 9 C 17.6532 -0.6239 9.4483 C 10 C 16.7659 -1.3355 10.2261 C 11 C 14.3385 -1.2988 10.5159 C 12 C 15.5241 -0.7808 9.9597 C 13 C 16.8777 -2.3575 11.1789 C 14 C 15.7028 -2.8712 11.7789 C 15 C 14.4072 -2.3887 11.4265 C 16 N 16.9907 0.3003 8.8423 N 17 N 15.7505 0.2304 9.1187 N 18 C 23.0167 -2.7565 7.8014 C 19 C 24.0822 -3.7797 7.5878 C 20 C 22.3314 -5.4921 5.4012 C 21 C 24.3529 -6.7647 6.3079 C 22 C 25.2093 -5.4667 6.1060 C 23 C 23.2624 -4.2681 5.1806 C 24 N 24.3893 -4.2007 6.1657 N 25 C 23.1398 -6.8131 5.3488 C 26 C 13.2383 -2.9948 11.9394 C 27 C 12.1311 -3.2830 11.2281 C 28 C 13.0632 -3.3976 13.2026 C 29 S 11.5267 -4.0466 13.5032 S 30 N 11.1920 -3.8104 11.9088 N 31 H 19.1485 -3.0708 9.5947 H 32 H 19.6970 0.7905 8.2828 H 33 H 22.2851 0.5126 7.1986 H 34 H 24.0493 -1.1360 6.8671 H 35 H 21.6646 -4.0655 8.8011 H 36 H 13.4463 -0.8610 10.2609 H 37 H 17.7831 -2.7348 11.4591 H 38 H 15.8088 -3.6330 12.4565 H 39 H 15.0671 0.8212 8.7662 H 40 H 25.0186 -3.3727 8.0108 H 41 H 23.8563 -4.6613 8.2131 H 42 H 21.8291 -5.4073 6.3692 H 43 H 21.5593 -5.5082 4.6326 H 44 H 24.9871 -7.6457 6.1417 H 45 H 23.9929 -6.8125 7.3412 H 46 H 26.0170 -5.4473 6.8458 H 47 H 25.6785 -5.5175 5.1120 H 48 H 23.6790 -4.3231 4.1675 H 49 H 22.6653 -3.3574 5.2042 H 50 H 25.0072 -3.4555 5.8177 H 51 H 22.4854 -7.6514 5.6206 H 52 H 23.4956 -6.9654 4.3223 H 53 H 12.0142 -3.1231 10.2532 H 54 H 13.7126 -3.2455 13.9393 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 1 32 26 28 2 33 27 30 2 34 28 29 1 35 29 30 1 36 1 31 1 37 3 32 1 38 6 33 1 39 7 34 1 40 8 35 1 41 11 36 1 42 13 37 1 43 14 38 1 44 17 39 1 45 19 40 1 46 19 41 1 47 20 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 27 53 1 59 28 54 1 @PROPERTY_DATA Total_Score | 5.7820 Crash | -0.4784 Polar | 1.7691 FragIndex | 1 FragRMSD | 0.829 @MOLECULE BindingDB_12127 57 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.8974 -2.0901 9.2856 C 2 C 18.2792 -0.8795 8.9558 C 3 N 19.1501 -0.1998 8.1680 N 4 C 20.2546 -0.9306 7.9436 C 5 C 20.1143 -2.1360 8.6233 C 6 C 21.4040 -0.6739 7.1767 C 7 C 22.3972 -1.6798 7.0810 C 8 C 21.0871 -3.1444 8.5332 C 9 C 17.0217 -0.4060 9.3193 C 10 C 15.9955 -0.9712 10.0552 C 11 C 13.8164 -0.1569 10.8267 C 12 C 15.0217 0.0160 10.1277 C 13 C 15.7234 -2.2194 10.6493 C 14 C 14.5022 -2.4212 11.3362 C 15 C 13.5231 -1.3935 11.4753 C 16 N 16.6313 0.7684 8.9665 N 17 N 15.4829 1.0484 9.4195 N 18 C 22.2436 -2.9303 7.7397 C 19 C 23.2969 -3.9836 7.6446 C 20 C 22.4534 -6.1770 5.3102 C 21 C 24.7365 -6.6491 6.3531 C 22 C 25.0553 -5.1314 6.2600 C 23 C 22.8413 -4.6774 5.2334 C 24 N 23.8409 -4.2461 6.2671 N 25 C 23.7143 -7.0742 5.2719 C 26 C 11.7626 -2.5590 12.8308 C 27 C 10.6311 -2.0684 13.3309 C 28 N 12.3453 -1.5402 12.1868 N 29 N 11.5376 -0.5590 12.3523 N 30 N 10.5482 -0.8485 13.0123 N 31 C 12.1414 -3.9449 12.9855 C 32 H 18.5389 -2.8359 9.8811 H 33 H 18.9912 0.6812 7.7947 H 34 H 21.5143 0.2189 6.6919 H 35 H 23.2296 -1.4969 6.5118 H 36 H 20.9413 -4.0270 9.0268 H 37 H 13.1586 0.6252 10.8488 H 38 H 16.3844 -2.9894 10.5823 H 39 H 14.3566 -3.3453 11.7426 H 40 H 14.9930 1.8703 9.2387 H 41 H 24.1153 -3.6332 8.2803 H 42 H 22.9414 -4.9224 8.0797 H 43 H 21.8977 -6.3620 6.2341 H 44 H 21.8024 -6.4290 4.4684 H 45 H 25.6582 -7.2252 6.2297 H 46 H 24.3350 -6.8757 7.3458 H 47 H 25.7363 -4.8662 7.0727 H 48 H 25.6021 -4.9536 5.3300 H 49 H 23.2792 -4.4887 4.2492 H 50 H 21.9360 -4.0682 5.2887 H 51 H 24.1735 -3.3358 5.9464 H 52 H 23.4247 -8.1169 5.4279 H 53 H 24.1797 -7.0024 4.2825 H 54 H 9.9350 -2.5665 13.8343 H 55 H 13.0763 -4.0068 13.5435 H 56 H 12.2618 -4.3997 12.0025 H 57 H 11.3876 -4.5210 13.5294 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 28 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 2 32 26 28 1 33 26 31 1 34 27 30 1 35 28 29 1 36 29 30 2 37 1 32 1 38 3 33 1 39 6 34 1 40 7 35 1 41 8 36 1 42 11 37 1 43 13 38 1 44 14 39 1 45 17 40 1 46 19 41 1 47 19 42 1 48 20 43 1 49 20 44 1 50 21 45 1 51 21 46 1 52 22 47 1 53 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 25 53 1 59 27 54 1 60 31 55 1 61 31 56 1 62 31 57 1 @PROPERTY_DATA Total_Score | 5.8835 Crash | -0.7071 Polar | 1.8106 FragIndex | 1 FragRMSD | 1.036 @MOLECULE BindingDB_12128 55 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.3570 -2.2277 9.3559 C 2 C 18.7109 -1.0150 9.0996 C 3 N 19.6330 -0.1814 8.5573 N 4 C 20.8156 -0.8009 8.4474 C 5 C 20.6694 -2.0948 8.9371 C 6 C 22.0526 -0.3579 7.9497 C 7 C 23.1268 -1.2750 7.8902 C 8 C 21.7323 -3.0059 8.9195 C 9 C 17.3875 -0.6702 9.3237 C 10 C 16.4460 -1.2493 10.1465 C 11 C 14.1154 -0.7287 10.6696 C 12 C 15.3055 -0.4822 9.9703 C 13 C 16.4165 -2.3144 11.0696 C 14 C 15.2284 -2.5823 11.7800 C 15 C 14.0500 -1.8013 11.6006 C 16 N 16.8372 0.3414 8.7500 N 17 N 15.6254 0.4742 9.0957 N 18 C 22.9686 -2.6114 8.3438 C 19 C 24.0476 -3.6205 8.1698 C 20 C 22.7051 -5.3605 4.9334 C 21 C 24.6149 -6.7212 5.8935 C 22 C 24.5335 -5.8516 7.1757 C 23 C 22.6389 -4.5431 6.2469 C 24 N 23.9724 -4.4832 6.9309 N 25 C 23.2455 -6.7901 5.1838 C 26 C 11.6842 -1.4826 12.2184 C 27 C 11.5909 -3.0057 13.7967 C 28 C 10.8306 -2.0568 13.1445 C 29 N 12.8997 -2.0717 12.3246 N 30 N 12.8247 -2.9760 13.2662 N 31 H 18.9539 -3.0860 9.7308 H 32 H 19.4671 0.7366 8.3042 H 33 H 22.1657 0.5984 7.6130 H 34 H 24.0194 -0.9687 7.4999 H 35 H 21.5930 -3.9526 9.2840 H 36 H 13.3216 -0.1107 10.5026 H 37 H 17.2420 -2.8866 11.2431 H 38 H 15.2339 -3.3630 12.4416 H 39 H 15.0345 1.1910 8.8117 H 40 H 25.0159 -3.1119 8.1426 H 41 H 24.0688 -4.2356 9.0734 H 42 H 21.7117 -5.4168 4.4907 H 43 H 23.3729 -4.8418 4.2374 H 44 H 25.3560 -6.2909 5.2131 H 45 H 24.9414 -7.7331 6.1542 H 46 H 23.9198 -6.3788 7.9131 H 47 H 25.5474 -5.7684 7.5805 H 48 H 22.3160 -3.5384 5.9682 H 49 H 21.8813 -4.9725 6.9039 H 50 H 24.5942 -4.0450 6.2443 H 51 H 22.5362 -7.3525 5.7968 H 52 H 23.3529 -7.3074 4.2271 H 53 H 11.4046 -0.7401 11.5754 H 54 H 11.2736 -3.6188 14.5501 H 55 H 9.8491 -1.8270 13.3099 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 29 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 28 2 32 26 29 1 33 27 28 1 34 27 30 2 35 29 30 1 36 1 31 1 37 3 32 1 38 6 33 1 39 7 34 1 40 8 35 1 41 11 36 1 42 13 37 1 43 14 38 1 44 17 39 1 45 19 40 1 46 19 41 1 47 20 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 26 53 1 59 27 54 1 60 28 55 1 @PROPERTY_DATA Total_Score | 5.9284 Crash | -0.6381 Polar | 1.9839 FragIndex | 1 FragRMSD | 0.951 @MOLECULE BindingDB_12130 58 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.4901 -1.9636 9.3368 C 2 C 18.7881 -0.7768 9.0311 C 3 N 19.6108 -0.0076 8.2853 N 4 C 20.7737 -0.6446 8.0686 C 5 C 20.7313 -1.8829 8.7120 C 6 C 21.8588 -0.2706 7.2750 C 7 C 22.9323 -1.1766 7.1295 C 8 C 21.8033 -2.7921 8.5801 C 9 C 17.4760 -0.4244 9.2884 C 10 C 16.5242 -1.0225 10.0823 C 11 C 14.1249 -0.6590 10.3691 C 12 C 15.3508 -0.3406 9.7850 C 13 C 16.4987 -2.0371 11.0618 C 14 C 15.2741 -2.3594 11.6852 C 15 C 14.0696 -1.6799 11.3438 C 16 N 16.8957 0.5272 8.6355 N 17 N 15.6665 0.6059 8.9076 N 18 C 22.9135 -2.4553 7.7644 C 19 C 24.0426 -3.4057 7.5649 C 20 C 24.8304 -6.8956 6.0900 C 21 C 22.5138 -6.2097 5.3148 C 22 C 22.7744 -4.7805 5.8373 C 23 C 25.0483 -5.4532 6.6133 C 24 N 23.7582 -4.7594 6.9853 N 25 C 23.8363 -6.9121 4.9035 C 26 C 12.8379 -1.9591 11.9993 C 27 C 12.0394 -0.8981 12.4995 C 28 C 12.3586 -3.2794 12.1308 C 29 C 11.1191 -3.5379 12.7372 C 30 C 10.3368 -2.4719 13.2281 C 31 C 10.7989 -1.1536 13.1047 C 32 H 19.1333 -2.7727 9.8466 H 33 H 19.3783 0.8547 7.9060 H 34 H 21.8571 0.6305 6.7784 H 35 H 23.7043 -0.9068 6.5256 H 36 H 21.7501 -3.7004 9.0470 H 37 H 13.2908 -0.1321 10.0837 H 38 H 17.3562 -2.5190 11.3372 H 39 H 15.2674 -3.0878 12.4059 H 40 H 15.0383 1.2545 8.5446 H 41 H 24.8163 -2.9023 6.9769 H 42 H 24.4817 -3.5599 8.5552 H 43 H 25.7934 -7.3028 5.7570 H 44 H 24.4576 -7.5244 6.9036 H 45 H 22.0261 -6.8068 6.1008 H 46 H 21.8385 -6.1667 4.4480 H 47 H 23.1360 -4.1472 5.0103 H 48 H 21.8082 -4.3838 6.1787 H 49 H 25.6932 -5.5057 7.5006 H 50 H 25.5856 -4.8752 5.8488 H 51 H 23.3269 -5.3126 7.7315 H 52 H 24.2723 -6.3911 4.0427 H 53 H 23.6224 -7.9435 4.6182 H 54 H 12.3492 0.0734 12.4261 H 55 H 12.8980 -4.0647 11.7567 H 56 H 10.7835 -4.4999 12.8153 H 57 H 9.4338 -2.6568 13.6731 H 58 H 10.2361 -0.3781 13.4661 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 1 32 26 28 2 33 27 31 2 34 28 29 1 35 29 30 2 36 30 31 1 37 1 32 1 38 3 33 1 39 6 34 1 40 7 35 1 41 8 36 1 42 11 37 1 43 13 38 1 44 14 39 1 45 17 40 1 46 19 41 1 47 19 42 1 48 20 43 1 49 20 44 1 50 21 45 1 51 21 46 1 52 22 47 1 53 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 25 53 1 59 27 54 1 60 28 55 1 61 29 56 1 62 30 57 1 63 31 58 1 @PROPERTY_DATA Total_Score | 5.4203 Crash | -1.2181 Polar | 1.5165 FragIndex | 1 FragRMSD | 0.915 @MOLECULE BindingDB_12131 58 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.3271 -2.2344 9.1521 C 2 C 18.7868 -0.9466 9.0585 C 3 N 19.7288 -0.1461 8.5168 N 4 C 20.8365 -0.8575 8.2440 C 5 C 20.6072 -2.1762 8.6253 C 6 C 22.0537 -0.4894 7.6475 C 7 C 23.0237 -1.4922 7.4163 C 8 C 21.5611 -3.1818 8.4114 C 9 C 17.4797 -0.5727 9.3211 C 10 C 16.5059 -1.2699 9.9967 C 11 C 14.0770 -1.0427 10.1685 C 12 C 15.3280 -0.5872 9.7249 C 13 C 16.4727 -2.4071 10.8305 C 14 C 15.2324 -2.8802 11.3044 C 15 C 14.0235 -2.2123 10.9683 C 16 N 16.9225 0.4514 8.7688 N 17 N 15.6747 0.4756 8.9946 N 18 C 22.7832 -2.8502 7.7711 C 19 C 23.7647 -3.9479 7.5389 C 20 C 22.4964 -6.0243 5.3413 C 21 C 24.7984 -6.7150 6.2233 C 22 C 25.2719 -5.2517 5.9950 C 23 C 23.0328 -4.5713 5.1992 C 24 N 24.1728 -4.2396 6.1211 N 25 C 23.6361 -7.0775 5.2680 C 26 C 12.7985 -2.7374 11.3523 C 27 C 12.3124 -3.0729 12.5474 C 28 C 12.8029 -2.8345 13.8865 C 29 O 14.1417 -2.3424 13.9179 O 30 N 11.8522 -2.9890 10.5384 N 31 N 10.9069 -3.4944 11.1304 N 32 N 11.1499 -3.5535 12.3284 N 33 H 18.8635 -3.0949 9.4488 H 34 H 19.6140 0.7955 8.3165 H 35 H 22.2221 0.4799 7.3687 H 36 H 23.9044 -1.2172 6.9788 H 37 H 21.3512 -4.1442 8.6938 H 38 H 13.2305 -0.5320 9.8988 H 39 H 17.3254 -2.8950 11.0979 H 40 H 15.2179 -3.7367 11.8701 H 41 H 15.0527 1.1436 8.6633 H 42 H 24.6468 -3.6729 8.1240 H 43 H 23.3664 -4.8689 7.9736 H 44 H 21.9540 -6.1354 6.2873 H 45 H 21.7912 -6.2126 4.5271 H 46 H 25.6363 -7.3970 6.0461 H 47 H 24.4672 -6.8449 7.2570 H 48 H 26.0822 -5.0165 6.6940 H 49 H 25.6997 -5.1802 4.9861 H 50 H 23.3801 -4.4390 4.1673 H 51 H 22.1989 -3.8781 5.3487 H 52 H 24.5801 -3.3717 5.7704 H 53 H 23.2416 -8.0644 5.5228 H 54 H 24.0234 -7.1241 4.2447 H 55 H 12.1585 -2.0852 14.3597 H 56 H 12.7613 -3.7616 14.4623 H 57 H 14.2035 -1.7661 14.7137 H 58 H 11.9244 -2.9412 9.6069 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 26 27 2 32 26 30 1 33 27 28 1 34 27 32 1 35 28 29 1 36 30 31 1 37 31 32 2 38 1 33 1 39 3 34 1 40 6 35 1 41 7 36 1 42 8 37 1 43 11 38 1 44 13 39 1 45 14 40 1 46 17 41 1 47 19 42 1 48 19 43 1 49 20 44 1 50 20 45 1 51 21 46 1 52 21 47 1 53 22 48 1 54 22 49 1 55 23 50 1 56 23 51 1 57 24 52 1 58 25 53 1 59 25 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 30 58 1 @PROPERTY_DATA Total_Score | 6.6623 Crash | -1.1435 Polar | 3.2885 FragIndex | 1 FragRMSD | 1.412 @MOLECULE BindingDB_12132 58 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.4845 -2.2835 9.2414 C 2 C 18.9269 -1.0118 9.0836 C 3 N 19.8750 -0.2236 8.5284 N 4 C 20.9925 -0.9354 8.2958 C 5 C 20.7675 -2.2388 8.7289 C 6 C 22.2140 -0.5910 7.6929 C 7 C 23.1904 -1.5982 7.5052 C 8 C 21.7250 -3.2506 8.5556 C 9 C 17.6057 -0.6467 9.2905 C 10 C 16.6120 -1.3311 9.9504 C 11 C 14.1752 -1.1579 9.9813 C 12 C 15.4362 -0.6957 9.5792 C 13 C 16.5620 -2.4251 10.8329 C 14 C 15.3067 -2.9105 11.2573 C 15 C 14.1008 -2.2901 10.8282 C 16 N 17.0539 0.3365 8.6658 N 17 N 15.7966 0.3377 8.8212 N 18 C 22.9533 -2.9377 7.9250 C 19 C 23.9559 -4.0100 7.6682 C 20 C 22.4095 -5.7050 5.3605 C 21 C 24.6084 -6.7899 6.1153 C 22 C 25.2738 -5.3833 6.0405 C 23 C 23.1720 -4.3587 5.2564 C 24 N 24.3107 -4.2441 6.2252 N 25 C 23.3793 -6.8997 5.1730 C 26 C 12.8655 -2.8198 11.1695 C 27 C 12.3931 -3.2640 12.3327 C 28 C 12.9515 -3.1234 13.6577 C 29 O 12.3718 -1.9779 14.2734 O 30 N 11.8737 -2.9180 10.3713 N 31 N 10.9024 -3.3947 10.9452 N 32 N 11.1790 -3.6123 12.1163 N 33 F 22.7086 -8.0792 5.4068 F 34 H 19.0221 -3.1340 9.5661 H 35 H 19.7551 0.7136 8.3099 H 36 H 22.3778 0.3632 7.3651 H 37 H 24.0658 -1.3552 7.0383 H 38 H 21.5053 -4.2030 8.8541 H 39 H 13.3313 -0.6746 9.6546 H 40 H 17.4125 -2.8783 11.1681 H 41 H 15.2805 -3.7435 11.8532 H 42 H 15.1835 0.9774 8.4263 H 43 H 24.8703 -3.7223 8.2024 H 44 H 23.6169 -4.9480 8.1187 H 45 H 21.9139 -5.7703 6.3346 H 46 H 21.6324 -5.7374 4.5902 H 47 H 25.3461 -7.5500 5.8378 H 48 H 24.2982 -6.9946 7.1425 H 49 H 26.0762 -5.3317 6.7812 H 50 H 25.7505 -5.2748 5.0606 H 51 H 23.5723 -4.2595 4.2429 H 52 H 22.4660 -3.5348 5.3825 H 53 H 24.8178 -3.4037 5.9438 H 54 H 23.7254 -6.9186 4.1363 H 55 H 12.7318 -4.0086 14.2565 H 56 H 14.0311 -2.9838 13.6343 H 57 H 13.1077 -1.5761 14.7846 H 58 H 11.8882 -2.6768 9.4687 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 25 33 1 32 26 27 2 33 26 30 1 34 27 28 1 35 27 32 1 36 28 29 1 37 30 31 1 38 31 32 2 39 1 34 1 40 3 35 1 41 6 36 1 42 7 37 1 43 8 38 1 44 11 39 1 45 13 40 1 46 14 41 1 47 17 42 1 48 19 43 1 49 19 44 1 50 20 45 1 51 20 46 1 52 21 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 24 53 1 59 25 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 30 58 1 @PROPERTY_DATA Total_Score | 6.3952 Crash | -1.1013 Polar | 2.7304 FragIndex | 1 FragRMSD | 1.365 @MOLECULE BindingDB_12133 60 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C 19.7551 -2.1984 9.0919 C 2 C 19.1126 -0.9563 9.0644 C 3 N 19.9382 -0.0880 8.4450 N 4 C 21.0696 -0.7088 8.0780 C 5 C 20.9799 -2.0384 8.4726 C 6 C 22.2055 -0.2561 7.3927 C 7 C 23.2427 -1.1741 7.1038 C 8 C 22.0039 -2.9614 8.2086 C 9 C 17.8208 -0.6898 9.4753 C 10 C 17.0682 -1.3790 10.3861 C 11 C 14.7040 -1.4409 10.9635 C 12 C 15.7752 -0.9048 10.2306 C 13 C 17.3472 -2.3558 11.3606 C 14 C 16.2871 -2.9100 12.0988 C 15 C 14.9454 -2.4761 11.9179 C 16 N 17.0518 0.1581 8.8824 N 17 N 15.8597 0.0637 9.3073 N 18 C 23.1550 -2.5402 7.5013 C 19 C 24.3041 -3.4717 7.2597 C 20 C 22.8443 -6.4242 5.1825 C 21 C 24.3373 -7.3739 7.0182 C 22 C 24.3501 -5.9792 7.7074 C 23 C 22.8583 -5.0535 5.9081 C 24 N 24.1012 -4.8694 6.7197 N 25 C 23.0455 -7.5918 6.1797 C 26 C 13.8818 -3.0478 12.6242 C 27 C 13.7805 -3.5908 13.8452 C 28 C 14.7512 -3.7871 14.9093 C 29 N 12.6910 -3.1217 12.1639 N 30 N 11.9344 -3.6481 12.9665 N 31 N 12.5546 -3.9315 13.9823 N 32 F 21.9499 -7.7108 7.0066 F 33 N 15.4475 -2.5394 15.2459 N 34 H 19.3869 -3.0899 9.4248 H 35 H 19.7435 0.8461 8.2907 H 36 H 22.2750 0.7201 7.1099 H 37 H 24.0669 -0.8275 6.6109 H 38 H 21.8779 -3.9265 8.5021 H 39 H 13.7635 -1.0644 10.8091 H 40 H 18.2995 -2.6783 11.5340 H 41 H 16.5206 -3.6587 12.7529 H 42 H 15.1127 0.5838 8.9689 H 43 H 24.9835 -2.9992 6.5397 H 44 H 24.8682 -3.5139 8.1969 H 45 H 21.8945 -6.5462 4.6515 H 46 H 23.6492 -6.4381 4.4422 H 47 H 25.2056 -7.4508 6.3538 H 48 H 24.4232 -8.1537 7.7776 H 49 H 23.6165 -5.9819 8.5244 H 50 H 25.3437 -5.8467 8.1628 H 51 H 22.7962 -4.2673 5.1483 H 52 H 21.9672 -4.9733 6.5372 H 53 H 24.8640 -4.9834 6.0433 H 54 H 23.1408 -8.5278 5.6214 H 55 H 14.2646 -4.1521 15.8199 H 56 H 15.4716 -4.5465 14.6103 H 57 H 12.4497 -2.9028 11.2845 H 58 H 15.9216 -2.1702 14.4199 H 59 H 16.1450 -2.7085 15.9770 H 60 H 14.7658 -1.8532 15.5735 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 2 7 4 6 1 8 5 8 1 9 6 7 2 10 7 18 1 11 8 18 2 12 9 10 1 13 9 16 2 14 10 12 1 15 10 13 2 16 11 12 2 17 11 15 1 18 12 17 1 19 13 14 1 20 14 15 2 21 15 26 1 22 16 17 1 23 18 19 1 24 19 24 1 25 20 23 1 26 20 25 1 27 21 22 1 28 21 25 1 29 22 24 1 30 23 24 1 31 25 32 1 32 26 27 2 33 26 29 1 34 27 28 1 35 27 31 1 36 28 33 1 37 29 30 1 38 30 31 2 39 1 34 1 40 3 35 1 41 6 36 1 42 7 37 1 43 8 38 1 44 11 39 1 45 13 40 1 46 14 41 1 47 17 42 1 48 19 43 1 49 19 44 1 50 20 45 1 51 20 46 1 52 21 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 24 53 1 59 25 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 33 58 1 64 33 59 1 65 33 60 1 @PROPERTY_DATA Total_Score | 5.9306 Crash | -0.6447 Polar | 3.6805 FragIndex | 1 FragRMSD | 0.679 @MOLECULE BindingDB_50195215 55 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.4796 -2.0222 11.7538 C 2 C 14.3855 -0.9761 10.8056 C 3 C 16.8415 -2.3499 11.1631 C 4 C 15.7047 -2.7140 11.9154 C 5 C 13.4549 -2.3155 12.5022 C 6 N 12.5611 -2.5656 13.1729 N 7 N 15.7226 0.3363 9.1586 N 8 N 16.9513 0.3273 8.7488 N 9 C 17.6381 -0.6633 9.3655 C 10 C 16.7405 -1.2975 10.2317 C 11 C 15.5303 -0.6270 10.0682 C 12 C 18.9849 -0.9618 9.0654 C 13 N 19.8164 -0.1123 8.4286 N 14 C 19.6639 -2.1754 9.2255 C 15 C 20.9112 -2.0350 8.6296 C 16 C 20.9666 -0.7352 8.1370 C 17 C 22.0859 -0.2880 7.4194 C 18 C 23.1359 -1.1911 7.1773 C 19 C 23.0819 -2.5291 7.6449 C 20 C 21.9537 -2.9406 8.4147 C 21 C 24.1754 -3.5017 7.3212 C 22 N 23.7599 -4.8193 6.7339 N 23 C 22.8569 -4.7514 5.5333 C 24 C 22.3431 -6.1637 5.1843 C 25 C 23.5241 -7.1338 4.8828 C 26 C 24.5339 -7.1330 6.0632 C 27 C 24.9461 -5.6953 6.4604 C 28 C 23.0358 -8.5607 4.4946 C 29 N 22.2722 -9.2538 5.5484 N 30 H 13.5178 -0.4531 10.6621 H 31 H 17.7257 -2.8366 11.3184 H 32 H 15.7868 -3.4786 12.5925 H 33 H 15.0386 0.9617 8.8589 H 34 H 19.6066 0.7978 8.1952 H 35 H 19.2921 -3.0481 9.6133 H 36 H 22.1279 0.6645 7.0558 H 37 H 23.9415 -0.8774 6.6254 H 38 H 21.8796 -3.9055 8.7585 H 39 H 24.9075 -3.0299 6.6596 H 40 H 24.6860 -3.6919 8.2771 H 41 H 23.2191 -5.2807 7.4711 H 42 H 21.9816 -4.1291 5.7304 H 43 H 23.3862 -4.3023 4.6869 H 44 H 21.7641 -6.5392 6.0300 H 45 H 21.6795 -6.1068 4.3199 H 46 H 24.0510 -6.7533 4.0034 H 47 H 24.0846 -7.6158 6.9380 H 48 H 25.4229 -7.6992 5.7855 H 49 H 25.5488 -5.2630 5.6516 H 50 H 25.5841 -5.7631 7.3482 H 51 H 22.4070 -8.5132 3.6048 H 52 H 23.9028 -9.1888 4.2430 H 53 H 22.8379 -9.3224 6.4021 H 54 H 22.0234 -10.1943 5.2342 H 55 H 21.4148 -8.7274 5.7521 H @BOND 1 1 2 2 2 1 4 1 3 1 5 1 4 2 11 1 5 3 4 2 6 3 10 1 7 5 6 3 8 7 8 1 9 7 11 1 10 8 9 2 11 9 10 1 12 9 12 1 13 10 11 2 14 12 13 1 15 12 14 2 16 13 16 1 17 14 15 1 18 15 16 2 19 15 20 1 20 16 17 1 21 17 18 2 22 18 19 1 23 19 20 2 24 19 21 1 25 21 22 1 26 22 23 1 27 22 27 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 28 1 32 26 27 1 33 28 29 1 34 2 30 1 35 3 31 1 36 4 32 1 37 7 33 1 38 13 34 1 39 14 35 1 40 17 36 1 41 18 37 1 42 20 38 1 43 21 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 29 55 1 @PROPERTY_DATA Total_Score | 5.5332 Crash | -0.3953 Polar | 3.0100 FragIndex | 1 FragRMSD | 0.763