@MOLECULE BindingDB_11428 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.3387 -10.5569 10.0241 C 2 C 13.1005 -9.5018 9.6416 C 3 C 13.7194 -8.7047 10.6068 C 4 C 13.0180 -10.2367 12.2627 C 5 C 12.8197 -10.8762 13.4834 C 6 C 12.0217 -11.9721 13.1588 C 7 N 11.6232 -11.2377 9.1358 N 8 C 10.3491 -10.9918 8.7235 C 9 C 9.7592 -11.9659 7.8898 C 10 C 9.5864 -9.8415 9.0486 C 11 C 8.3040 -9.6551 8.4955 C 12 C 7.7384 -10.6339 7.6527 C 13 C 8.4666 -11.8010 7.3687 C 14 S 6.1765 -10.4106 6.9219 S 15 O 5.2971 -11.7316 7.0365 O 16 O 5.3591 -9.3498 7.7759 O 17 N 6.2172 -9.8660 5.3188 N 18 C 6.2468 -10.8417 4.2650 C 19 C 6.7018 -8.5361 5.0794 C 20 N 12.3442 -10.9310 11.3150 N 21 N 13.6969 -9.1005 11.9110 N 22 N 11.7580 -11.9623 11.8428 N 23 C 13.3108 -10.5719 14.8541 C 24 C 14.4821 -9.5533 14.8819 C 25 C 12.1317 -10.1179 15.7588 C 26 N 14.2313 -7.4779 10.3321 N 27 C 14.2039 -6.7694 9.0780 C 28 C 12.7534 -6.5821 8.4949 C 29 C 15.2342 -7.3559 8.0606 C 30 C 15.2025 -6.6060 6.7064 C 31 C 13.7704 -6.5673 6.1057 C 32 C 12.7834 -5.8974 7.1003 C 33 N 13.7768 -5.8235 4.8354 N 34 H 13.1468 -9.2105 8.6816 H 35 H 11.6984 -12.6972 13.7995 H 36 H 12.0203 -12.0567 8.8130 H 37 H 10.2739 -12.8088 7.6305 H 38 H 9.9712 -9.1098 9.6493 H 39 H 7.7932 -8.7936 8.6958 H 40 H 8.0767 -12.5297 6.7602 H 41 H 7.2339 -11.3061 4.2099 H 42 H 6.0224 -10.3886 3.2966 H 43 H 5.4992 -11.6201 4.4317 H 44 H 6.2399 -7.8253 5.7674 H 45 H 6.4652 -8.2004 4.0675 H 46 H 7.7855 -8.5007 5.2121 H 47 H 13.7021 -11.5049 15.2663 H 48 H 15.2967 -9.8961 14.2406 H 49 H 14.8802 -9.4530 15.8911 H 50 H 14.1499 -8.5680 14.5475 H 51 H 11.7461 -9.1515 15.4417 H 52 H 12.4476 -10.0347 16.7960 H 53 H 11.3171 -10.8396 15.7357 H 54 H 14.5805 -6.9831 11.0933 H 55 H 14.5614 -5.7661 9.3257 H 56 H 12.1794 -7.5454 8.4325 H 57 H 12.2019 -5.9330 9.1783 H 58 H 16.2389 -7.2705 8.4865 H 59 H 15.0546 -8.4130 7.8685 H 60 H 15.5714 -5.5822 6.8494 H 61 H 15.8794 -7.1124 6.0122 H 62 H 13.4373 -7.5887 5.8934 H 63 H 11.7776 -5.9212 6.6700 H 64 H 13.0758 -4.8489 7.2231 H 65 H 14.0408 -4.8469 5.0153 H 66 H 12.8415 -5.8492 4.4103 H 67 H 14.4596 -6.2470 4.1950 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 26 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 23 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 23 24 1 28 23 25 1 29 27 26 1 30 27 28 1 31 27 29 1 32 28 32 1 33 29 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 2 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 13 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 32 63 1 67 32 64 1 68 33 65 1 69 33 66 1 70 33 67 1 @PROPERTY_DATA Total_Score | 3.7970 Crash | -9.2271 Polar | 4.0085 FragIndex | 1 FragRMSD | 1.449 @MOLECULE BindingDB_11430 59 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 11.3950 -10.4246 11.5808 C 2 C 11.8873 -9.7962 10.4815 C 3 C 13.0798 -9.0582 10.5405 C 4 C 13.2616 -9.6814 12.8185 C 5 C 13.7288 -9.7866 14.1182 C 6 C 12.7742 -10.5659 14.7564 C 7 N 10.3521 -11.2730 11.4794 N 8 C 9.4437 -11.3888 10.4742 C 9 C 8.4837 -10.4113 10.1349 C 10 C 9.5406 -12.5429 9.6437 C 11 C 8.8076 -12.6319 8.4505 C 12 C 7.8913 -11.6119 8.0822 C 13 C 7.6976 -10.5324 8.9772 C 14 S 7.0316 -11.6622 6.5598 S 15 O 7.7170 -12.7613 5.6323 O 16 O 5.6036 -12.3122 6.8454 O 17 N 6.8109 -10.2277 5.6672 N 18 C 6.5326 -10.3457 4.2561 C 19 C 6.4037 -9.0492 6.3711 C 20 N 12.0952 -10.3715 12.7318 N 21 N 13.7507 -9.0098 11.7255 N 22 N 11.8040 -10.8958 13.8860 N 23 N 13.6536 -8.3705 9.5254 N 24 C 13.1999 -8.2278 8.1675 C 25 C 14.3522 -8.5035 7.1585 C 26 C 12.5644 -6.8260 7.9696 C 27 C 13.6126 -5.6779 7.9038 C 28 C 14.6984 -5.9658 6.8265 C 29 C 15.3762 -7.3446 7.0824 C 30 N 14.1160 -5.8843 5.4710 N 31 C 14.8073 -9.2733 14.6140 C 32 N 15.7549 -8.7997 15.0536 N 33 H 11.4191 -9.8863 9.6139 H 34 H 12.7833 -10.8474 15.7406 H 35 H 10.2533 -11.9375 12.1977 H 36 H 8.3587 -9.5944 10.7348 H 37 H 10.2081 -13.2867 9.8833 H 38 H 8.9706 -13.4305 7.8242 H 39 H 7.0132 -9.8044 8.7781 H 40 H 7.2500 -10.9896 3.7359 H 41 H 6.5622 -9.3726 3.7521 H 42 H 5.5282 -10.7629 4.1221 H 43 H 5.4710 -9.2603 6.9070 H 44 H 6.2321 -8.2014 5.7021 H 45 H 7.1818 -8.7665 7.1043 H 46 H 14.4575 -7.8833 9.7620 H 47 H 12.4102 -8.9581 7.9379 H 48 H 14.8775 -9.4180 7.4376 H 49 H 13.9340 -8.6623 6.1639 H 50 H 11.9772 -6.8191 7.0534 H 51 H 11.8736 -6.6250 8.7975 H 52 H 13.1117 -4.7296 7.6719 H 53 H 14.1025 -5.5704 8.8796 H 54 H 15.4713 -5.1816 6.8899 H 55 H 15.9282 -7.2904 8.0235 H 56 H 16.0911 -7.5486 6.2779 H 57 H 13.3149 -6.5125 5.4049 H 58 H 14.8152 -6.1605 4.7832 H 59 H 13.8115 -4.9252 5.2868 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 31 32 3 36 2 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 13 39 1 43 18 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 @PROPERTY_DATA Total_Score | 10.9322 Crash | -2.2915 Polar | 5.1667 FragIndex | 1 FragRMSD | 0.742 @MOLECULE BindingDB_11431 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 11.7544 -10.5551 11.5141 C 2 C 12.4129 -9.9948 10.4731 C 3 C 13.4888 -9.1177 10.6430 C 4 C 13.4024 -9.6480 12.9427 C 5 C 13.7345 -9.7181 14.2764 C 6 C 12.7760 -10.5566 14.8375 C 7 N 10.6127 -11.2432 11.2973 N 8 C 9.6776 -11.1056 10.3033 C 9 C 8.7560 -12.1683 10.1570 C 10 C 9.5876 -10.0126 9.3783 C 11 C 8.5749 -9.9785 8.3986 C 12 C 7.6902 -11.0616 8.2499 C 13 C 7.7964 -12.1695 9.1249 C 14 S 6.4060 -10.9714 7.0803 S 15 O 5.3876 -12.1949 7.1819 O 16 O 5.5022 -9.7470 7.5449 O 17 N 6.8379 -10.7646 5.4491 N 18 C 6.9572 -9.4281 4.9161 C 19 C 6.5470 -11.8386 4.5346 C 20 N 12.3137 -10.4219 12.7381 N 21 N 13.9654 -8.9659 11.9026 N 22 N 11.9281 -10.9492 13.8688 N 23 N 13.9899 -8.2966 9.6870 N 24 C 13.5170 -8.1158 8.3313 C 25 C 14.6801 -8.3049 7.3153 C 26 C 12.8284 -6.7279 8.1785 C 27 C 13.8321 -5.5461 8.1502 C 28 C 14.9702 -5.7587 7.1098 C 29 C 15.6815 -7.1241 7.3269 C 30 N 14.4467 -5.6397 5.7334 N 31 Cl 15.0120 -8.8988 15.0154 Cl 32 H 12.0832 -10.2283 9.5780 H 33 H 12.7227 -10.8225 15.8191 H 34 H 10.4039 -11.9327 11.9462 H 35 H 8.8064 -12.9739 10.7928 H 36 H 10.3004 -9.2441 9.3718 H 37 H 8.5126 -9.1776 7.7667 H 38 H 7.1706 -12.9754 9.0326 H 39 H 5.9590 -9.0248 4.7158 H 40 H 7.5332 -9.4253 3.9848 H 41 H 7.4720 -8.7728 5.6286 H 42 H 6.8194 -12.8123 4.9696 H 43 H 7.0984 -11.7342 3.5974 H 44 H 5.4719 -11.8420 4.3156 H 45 H 14.7056 -7.6929 9.9678 H 46 H 12.7721 -8.8497 8.0400 H 47 H 15.2108 -9.2329 7.5341 H 48 H 14.2703 -8.4013 6.3064 H 49 H 12.2427 -6.7160 7.2528 H 50 H 12.1257 -6.5853 9.0072 H 51 H 13.2921 -4.6186 7.9238 H 52 H 14.2750 -5.4401 9.1439 H 53 H 15.7110 -4.9637 7.2361 H 54 H 16.2079 -7.1060 8.2854 H 55 H 16.4318 -7.2788 6.5443 H 56 H 13.6204 -6.2348 5.6225 H 57 H 15.1657 -5.9366 5.0663 H 58 H 14.1897 -4.6642 5.5477 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 2 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 @PROPERTY_DATA Total_Score | 10.9888 Crash | -1.7529 Polar | 6.6116 FragIndex | 1 FragRMSD | 1.024 @MOLECULE BindingDB_11432 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 11.7102 -10.6399 11.4752 C 2 C 12.3929 -10.1430 10.4169 C 3 C 13.4476 -9.2300 10.6005 C 4 C 13.3257 -9.6717 12.9089 C 5 C 13.5764 -9.6188 14.2640 C 6 C 12.5827 -10.3922 14.8383 C 7 N 10.5835 -11.3673 11.3249 N 8 C 9.6735 -11.3425 10.3082 C 9 C 8.7841 -12.4339 10.1830 C 10 C 9.5661 -10.2891 9.3644 C 11 C 8.7181 -10.3894 8.2540 C 12 C 7.8788 -11.5103 8.1041 C 13 C 7.8981 -12.5186 9.0920 C 14 S 6.8772 -11.6667 6.6800 S 15 O 7.6094 -12.7938 5.8183 O 16 O 5.4571 -12.3050 7.0082 O 17 N 6.6657 -10.2657 5.7422 N 18 C 6.3823 -10.4097 4.3436 C 19 C 6.2059 -9.0930 6.4390 C 20 N 12.2247 -10.4387 12.7141 N 21 N 13.9189 -9.0304 11.8660 N 22 N 11.7841 -10.8686 13.8621 N 23 N 13.9646 -8.4286 9.6357 N 24 C 13.4733 -8.2077 8.2975 C 25 C 14.5997 -8.4167 7.2504 C 26 C 12.8381 -6.7914 8.1777 C 27 C 13.8887 -5.6500 8.1684 C 28 C 15.0067 -5.8782 7.1150 C 29 C 15.6530 -7.2822 7.2782 C 30 N 14.4932 -5.6974 5.7485 N 31 Br 14.9059 -8.6380 15.1151 Br 32 H 12.1365 -10.4222 9.5018 H 33 H 12.4494 -10.5415 15.8361 H 34 H 10.3826 -11.9940 12.0392 H 35 H 8.8184 -13.2029 10.8545 H 36 H 10.1300 -9.4417 9.4548 H 37 H 8.7385 -9.6437 7.5543 H 38 H 7.2919 -13.3341 9.0033 H 39 H 7.0600 -11.1341 3.8782 H 40 H 6.5076 -9.4647 3.8107 H 41 H 5.3562 -10.7577 4.2120 H 42 H 5.1650 -9.2278 6.7415 H 43 H 6.2833 -8.2000 5.8098 H 44 H 6.7880 -8.9036 7.3322 H 45 H 14.6762 -7.8373 9.9248 H 46 H 12.6915 -8.9182 8.0402 H 47 H 15.0953 -9.3726 7.4264 H 48 H 14.1570 -8.4651 6.2500 H 49 H 12.2615 -6.7407 7.2482 H 50 H 12.1379 -6.6294 9.0018 H 51 H 13.3919 -4.6956 7.9716 H 52 H 14.3479 -5.5829 9.1612 H 53 H 15.7833 -5.1228 7.2629 H 54 H 16.1954 -7.3189 8.2268 H 55 H 16.3748 -7.4445 6.4772 H 56 H 13.7132 -6.3367 5.5796 H 57 H 15.2390 -5.8942 5.0817 H 58 H 14.1751 -4.7329 5.6300 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 2 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 @PROPERTY_DATA Total_Score | 9.2111 Crash | -3.1825 Polar | 5.4146 FragIndex | 1 FragRMSD | 0.771 @MOLECULE BindingDB_11449 48 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.2051 -9.8344 8.5720 C 2 C 9.0917 -9.7218 9.6551 C 3 C 9.4138 -10.8455 10.4593 C 4 C 8.7184 -12.0520 10.2149 C 5 C 7.8437 -12.1743 9.1177 C 6 C 7.6116 -11.0737 8.2681 C 7 N 10.3613 -10.8777 11.4400 N 8 C 11.4550 -10.1153 11.6447 C 9 C 11.9883 -9.3098 10.6941 C 10 C 13.2043 -8.6388 10.8968 C 11 C 13.3867 -9.7233 12.9687 C 12 C 12.9673 -10.9390 14.6493 C 13 N 13.8984 -8.8767 12.0436 N 14 N 12.1875 -10.3168 12.7679 N 15 N 11.9289 -11.0591 13.8044 N 16 N 13.8900 -10.1066 14.1459 N 17 N 6.4968 -9.8698 5.8695 N 18 S 6.6823 -11.2520 6.8089 S 19 O 7.4358 -12.2957 5.8785 O 20 O 5.2676 -11.9375 7.0316 O 21 C 13.1564 -7.2426 8.8085 C 22 C 15.3284 -6.2737 7.7817 C 23 C 15.2979 -7.3585 6.6749 C 24 C 14.5516 -8.6347 7.1369 C 25 C 13.1349 -8.3067 7.6670 C 26 C 13.9097 -5.9683 8.3284 C 27 N 13.7423 -7.7430 10.0284 N 28 H 8.0234 -9.0110 7.9924 H 29 H 9.4876 -8.8023 9.8374 H 30 H 8.9021 -12.8788 10.7914 H 31 H 7.3995 -13.0769 8.9309 H 32 H 10.2879 -11.6405 12.0364 H 33 H 11.5721 -9.2579 9.8074 H 34 H 13.0427 -11.4157 15.5469 H 35 H 7.0442 -9.7429 5.0775 H 36 H 5.8641 -9.1840 6.1348 H 37 H 12.1274 -6.9307 9.0159 H 38 H 15.9704 -6.6033 8.6040 H 39 H 15.7597 -5.3579 7.3725 H 40 H 14.8075 -6.9531 5.7832 H 41 H 16.3216 -7.6261 6.4087 H 42 H 14.4801 -9.3333 6.2990 H 43 H 15.1216 -9.1211 7.9324 H 44 H 12.6702 -9.2303 8.0139 H 45 H 12.5283 -7.9331 6.8374 H 46 H 13.3253 -5.4879 7.5362 H 47 H 13.9873 -5.2522 9.1526 H 48 H 14.5806 -7.3377 10.3038 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 18 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 27 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 am 22 18 19 2 23 18 20 2 24 21 25 1 25 21 26 1 26 21 27 1 27 22 23 1 28 22 26 1 29 23 24 1 30 24 25 1 31 1 28 1 32 2 29 1 33 4 30 1 34 5 31 1 35 7 32 1 36 9 33 1 37 12 34 1 38 17 35 1 39 17 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 @PROPERTY_DATA Total_Score | 8.0871 Crash | -1.3408 Polar | 4.2138 FragIndex | 1 FragRMSD | 0.700 @MOLECULE BindingDB_11450 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.4870 -9.8659 8.6720 C 2 C 9.4942 -9.9428 9.6483 C 3 C 9.7391 -11.1499 10.3469 C 4 C 8.8986 -12.2557 10.0839 C 5 C 7.9023 -12.1880 9.0921 C 6 C 7.6895 -10.9913 8.3759 C 7 N 10.7136 -11.3060 11.2845 N 8 C 11.7913 -10.5442 11.5423 C 9 C 12.5218 -9.9460 10.5690 C 10 C 13.6098 -9.1230 10.8988 C 11 C 13.3169 -9.7177 13.1448 C 12 C 12.5190 -10.5326 14.9231 C 13 N 13.9997 -9.0405 12.1970 N 14 N 12.2344 -10.4455 12.8179 N 15 N 11.7467 -10.9513 13.9103 N 16 N 13.5128 -9.7630 14.4641 N 17 N 7.1044 -10.4988 5.6377 N 18 S 6.4622 -10.8566 7.1459 S 19 O 5.4280 -12.0611 7.0645 O 20 O 5.6532 -9.5555 7.5620 O 21 N 14.3193 -8.3606 10.0309 N 22 C 14.1547 -8.2148 8.6125 C 23 C 12.6894 -7.8767 8.1928 C 24 C 12.5635 -7.6797 6.6613 C 25 C 13.5266 -6.5849 6.1367 C 26 C 14.9892 -6.8573 6.5845 C 27 C 15.1044 -7.0843 8.1136 C 28 O 13.4495 -6.5404 4.7132 O 29 H 8.3378 -8.9781 8.1765 H 30 H 10.0228 -9.0964 9.8663 H 31 H 9.0444 -13.1371 10.5850 H 32 H 7.3439 -13.0188 8.8947 H 33 H 10.5832 -12.0628 11.8747 H 34 H 12.2967 -10.1024 9.6156 H 35 H 12.3599 -10.7536 15.9057 H 36 H 6.5802 -9.9843 4.9975 H 37 H 7.9469 -10.9016 5.3630 H 38 H 15.0500 -7.8579 10.4224 H 39 H 14.4697 -9.1508 8.1346 H 40 H 12.0123 -8.6761 8.4865 H 41 H 12.3615 -6.9683 8.7021 H 42 H 12.7824 -8.6282 6.1610 H 43 H 11.5342 -7.3990 6.4133 H 44 H 13.2065 -5.6136 6.5278 H 45 H 15.3729 -7.7416 6.0657 H 46 H 15.6090 -6.0052 6.3063 H 47 H 14.8714 -6.1482 8.6346 H 48 H 16.1426 -7.3411 8.3525 H 49 H 14.3865 -6.5554 4.4021 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 18 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 21 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 am 22 18 19 2 23 18 20 2 24 22 21 1 25 22 23 1 26 22 27 1 27 23 24 1 28 24 25 1 29 25 26 1 30 25 28 1 31 26 27 1 32 1 29 1 33 2 30 1 34 4 31 1 35 5 32 1 36 7 33 1 37 9 34 1 38 12 35 1 39 17 36 1 40 17 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 @PROPERTY_DATA Total_Score | 8.5127 Crash | -1.3448 Polar | 5.8053 FragIndex | 1 FragRMSD | 1.088 @MOLECULE BindingDB_11451 44 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.3408 -10.1937 8.6108 C 2 C 9.3578 -10.1505 9.5813 C 3 C 9.6548 -11.2874 10.3739 C 4 C 8.8520 -12.4376 10.2234 C 5 C 7.8483 -12.4915 9.2394 C 6 C 7.6024 -11.3775 8.4096 C 7 N 10.6611 -11.3558 11.2888 N 8 C 11.7513 -10.5818 11.4118 C 9 C 12.4003 -10.0630 10.3394 C 10 C 13.5363 -9.2270 10.4835 C 11 C 13.3921 -9.6451 12.8212 C 12 C 12.7584 -10.3680 14.7096 C 13 N 13.9942 -9.0508 11.7648 N 14 N 12.2974 -10.4073 12.6329 N 15 N 11.9084 -10.8564 13.7895 N 16 N 13.6966 -9.6102 14.1229 N 17 N 4.8734 -11.7202 7.8337 N 18 S 6.3947 -11.4898 7.1619 S 19 O 6.3394 -10.1468 6.3109 O 20 O 6.7102 -12.6940 6.1697 O 21 N 14.1824 -8.6103 9.4222 N 22 C 13.8467 -8.9698 8.0422 C 23 C 14.5973 -8.3548 6.8331 C 24 C 15.1846 -7.5868 9.6900 C 25 C 14.5812 -6.3412 10.3856 C 26 H 8.1591 -9.3624 8.0431 H 27 H 9.8687 -9.2755 9.7140 H 28 H 9.0333 -13.2697 10.7901 H 29 H 7.3124 -13.3558 9.1230 H 30 H 10.5821 -12.0742 11.9361 H 31 H 12.0652 -10.2847 9.4352 H 32 H 12.6916 -10.5418 15.7121 H 33 H 4.1322 -11.1690 7.5420 H 34 H 4.7880 -12.2330 8.6516 H 35 H 13.9794 -10.0521 7.9375 H 36 H 12.7880 -8.7424 7.8829 H 37 H 14.4789 -7.2693 6.8226 H 38 H 14.1880 -8.7453 5.8989 H 39 H 15.6605 -8.6056 6.8765 H 40 H 15.9850 -8.0050 10.3037 H 41 H 15.6822 -7.2252 8.7926 H 42 H 13.7880 -5.9145 9.7673 H 43 H 15.3544 -5.5838 10.5253 H 44 H 14.1692 -6.5927 11.3659 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 18 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 21 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 am 22 18 19 2 23 18 20 2 24 21 22 1 25 21 24 1 26 22 23 1 27 24 25 1 28 1 26 1 29 2 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 9 31 1 34 12 32 1 35 17 33 1 36 17 34 1 37 22 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @PROPERTY_DATA Total_Score | 7.6837 Crash | -1.5362 Polar | 3.5698 FragIndex | 1 FragRMSD | 1.098 @MOLECULE BindingDB_11452 51 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.5733 -9.9040 8.9362 C 2 C 9.6137 -10.0865 9.8675 C 3 C 9.8888 -11.3825 10.3731 C 4 C 9.0835 -12.4674 9.9664 C 5 C 8.0837 -12.2944 8.9938 C 6 C 7.8241 -11.0118 8.4618 C 7 N 10.9281 -11.6433 11.2036 N 8 C 11.9962 -10.8614 11.4572 C 9 C 12.7472 -10.3072 10.4713 C 10 C 13.7027 -9.3212 10.7934 C 11 C 13.2745 -9.7171 13.0730 C 12 C 12.3510 -10.3613 14.8670 C 13 N 13.9616 -9.0693 12.1093 N 14 N 12.3109 -10.5949 12.7481 N 15 N 11.7409 -10.9890 13.8449 N 16 N 13.3212 -9.5664 14.4067 N 17 N 7.2371 -10.4351 5.7396 N 18 S 6.5921 -10.8083 7.2435 S 19 O 5.5797 -12.0337 7.1218 O 20 O 5.7778 -9.5294 7.7080 O 21 N 14.3811 -8.4582 9.9995 N 22 C 14.2403 -8.0553 8.6320 C 23 C 13.9414 -6.5194 8.5808 C 24 C 13.9805 -5.9644 7.1286 C 25 C 13.0868 -6.7789 6.1467 C 26 C 13.3323 -8.3141 6.2658 C 27 C 13.2107 -8.7996 7.7333 C 28 N 13.3356 -6.3549 4.7591 N 29 H 8.3735 -8.9694 8.5688 H 30 H 10.2224 -9.2885 10.1683 H 31 H 9.2672 -13.4135 10.3166 H 32 H 7.5621 -13.1100 8.6742 H 33 H 10.8707 -12.4773 11.6965 H 34 H 12.5097 -10.5321 9.5238 H 35 H 12.0926 -10.4621 15.8471 H 36 H 6.6760 -9.9835 5.0863 H 37 H 8.0383 -10.8920 5.4444 H 38 H 14.9898 -7.8782 10.4905 H 39 H 15.2412 -8.1885 8.1866 H 40 H 12.9442 -6.3465 9.0202 H 41 H 14.6765 -5.9762 9.1805 H 42 H 13.6419 -4.9274 7.1408 H 43 H 15.0180 -5.9835 6.7773 H 44 H 12.0371 -6.5792 6.3822 H 45 H 12.5906 -8.8562 5.6613 H 46 H 14.3266 -8.5648 5.8730 H 47 H 13.4273 -9.8765 7.7767 H 48 H 12.1838 -8.5999 8.0779 H 49 H 13.0209 -5.3856 4.6559 H 50 H 12.8142 -6.9541 4.1254 H 51 H 14.3420 -6.4180 4.5481 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 18 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 21 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 am 22 18 19 2 23 18 20 2 24 22 21 1 25 22 23 1 26 22 27 1 27 23 24 1 28 24 25 1 29 25 26 1 30 25 28 1 31 26 27 1 32 1 29 1 33 2 30 1 34 4 31 1 35 5 32 1 36 7 33 1 37 9 34 1 38 12 35 1 39 17 36 1 40 17 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 @PROPERTY_DATA Total_Score | 9.4051 Crash | -0.6317 Polar | 5.5129 FragIndex | 1 FragRMSD | 0.985 @MOLECULE BindingDB_11453 57 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.3490 -9.8280 8.6669 C 2 C 9.3677 -9.8759 9.6439 C 3 C 9.6278 -11.0782 10.3527 C 4 C 8.8342 -12.2109 10.0713 C 5 C 7.8537 -12.1777 9.0597 C 6 C 7.6044 -10.9825 8.3474 C 7 N 10.6031 -11.2034 11.2969 N 8 C 11.6816 -10.4372 11.5480 C 9 C 12.3230 -9.7426 10.5754 C 10 C 13.5022 -9.0111 10.8655 C 11 C 13.3700 -9.7733 13.0893 C 12 C 12.6897 -10.7431 14.8390 C 13 N 14.0040 -9.0471 12.1279 N 14 N 12.2334 -10.4482 12.7823 N 15 N 11.8140 -11.0340 13.8621 N 16 N 13.6743 -9.9456 14.3763 N 17 S 6.3622 -10.8869 7.1302 S 18 O 5.2274 -11.9899 7.3165 O 19 O 5.5621 -9.5399 7.4079 O 20 N 14.1971 -8.2309 9.9897 N 21 C 13.8157 -7.8089 8.6692 C 22 C 14.8069 -8.3187 7.5881 C 23 C 14.3820 -7.8326 6.1741 C 24 C 14.2654 -6.2832 6.1116 C 25 C 13.3419 -5.7307 7.2337 C 26 C 13.7625 -6.2575 8.6333 C 27 N 13.7711 -5.8735 4.7870 N 28 N 6.9194 -10.8906 5.5291 N 29 C 6.4904 -11.9565 4.6669 C 30 C 7.3572 -9.6449 4.9660 C 31 H 8.1682 -8.9431 8.1895 H 32 H 9.9319 -9.0392 9.8378 H 33 H 8.9964 -13.0875 10.5813 H 34 H 7.3282 -13.0319 8.8478 H 35 H 10.4827 -11.9635 11.8955 H 36 H 11.9800 -9.8006 9.6545 H 37 H 12.6038 -11.0487 15.8002 H 38 H 15.0336 -7.8593 10.3243 H 39 H 12.8213 -8.1626 8.3923 H 40 H 15.8157 -7.9525 7.7990 H 41 H 14.8368 -9.4110 7.5965 H 42 H 15.1162 -8.1775 5.4420 H 43 H 13.4173 -8.2831 5.9140 H 44 H 15.2629 -5.8484 6.2349 H 45 H 13.3885 -4.6379 7.2351 H 46 H 12.3068 -6.0268 7.0317 H 47 H 13.0452 -5.9028 9.3782 H 48 H 14.7445 -5.8490 8.8905 H 49 H 14.4748 -6.1316 4.0911 H 50 H 13.6177 -4.8625 4.7672 H 51 H 12.8890 -6.3539 4.5788 H 52 H 6.5942 -12.9243 5.1676 H 53 H 7.0908 -11.9966 3.7550 H 54 H 5.4410 -11.8090 4.3907 H 55 H 6.4944 -9.0042 4.7620 H 56 H 7.9062 -9.8007 4.0346 H 57 H 8.0287 -9.1243 5.6539 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 17 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 20 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 2 22 17 19 2 23 17 28 1 24 21 20 1 25 21 22 1 26 21 26 1 27 22 23 1 28 23 24 1 29 24 25 1 30 24 27 1 31 25 26 1 32 28 29 1 33 28 30 1 34 1 31 1 35 2 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 9 36 1 40 12 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 @PROPERTY_DATA Total_Score | 10.1695 Crash | -1.3318 Polar | 5.3896 FragIndex | 1 FragRMSD | 0.758 @MOLECULE BindingDB_11454 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.0623 -9.9053 8.7683 C 2 C 8.9523 -9.8374 9.8528 C 3 C 9.3065 -10.9994 10.5805 C 4 C 8.6295 -12.2020 10.2893 C 5 C 7.7618 -12.2809 9.1820 C 6 C 7.5130 -11.1442 8.3831 C 7 N 10.3240 -11.0465 11.4865 N 8 C 11.4359 -10.2852 11.5325 C 9 C 11.8821 -9.6009 10.4513 C 10 C 13.0939 -8.9098 10.4840 C 11 C 13.4365 -9.6976 12.6625 C 12 C 13.1437 -10.6891 14.5126 C 13 N 13.8736 -8.9711 11.6038 N 14 N 12.2448 -10.3389 12.6170 N 15 N 12.0650 -10.9473 13.7514 N 16 N 14.0120 -9.9094 13.8510 N 17 S 6.6413 -11.3064 6.8801 S 18 O 7.4414 -12.3351 5.9642 O 19 O 5.2153 -11.9762 7.0984 O 20 N 13.4039 -8.2086 9.3693 N 21 C 14.5943 -7.4816 9.0619 C 22 C 14.2871 -5.9589 9.0047 C 23 C 13.3674 -5.5686 7.8132 C 24 C 13.8952 -6.0795 6.4425 C 25 C 14.2291 -7.5964 6.4921 C 26 C 15.1470 -7.9729 7.6905 C 27 N 15.0641 -5.3062 5.9955 N 28 C 6.4554 -9.7769 5.9356 C 29 H 7.8740 -9.0555 8.2334 H 30 H 9.3814 -8.9369 10.0771 H 31 H 8.8501 -13.0559 10.8068 H 32 H 7.3585 -13.1866 8.9316 H 33 H 10.3174 -11.8101 12.0856 H 34 H 11.3801 -9.6375 9.5926 H 35 H 13.2831 -11.0355 15.4608 H 36 H 12.7210 -8.2012 8.6802 H 37 H 15.3564 -7.6585 9.8291 H 38 H 13.8103 -5.6456 9.9389 H 39 H 15.2293 -5.4105 8.9213 H 40 H 12.3707 -5.9844 7.9861 H 41 H 13.2638 -4.4801 7.7851 H 42 H 13.1144 -5.9226 5.6932 H 43 H 13.2968 -8.1627 6.5636 H 44 H 14.7123 -7.8987 5.5596 H 45 H 16.1407 -7.5443 7.5279 H 46 H 15.2590 -9.0615 7.7098 H 47 H 14.7771 -4.3493 5.7710 H 48 H 15.4602 -5.7460 5.1611 H 49 H 15.7685 -5.2845 6.7352 H 50 H 5.7842 -9.1013 6.4656 H 51 H 6.0383 -9.9982 4.9543 H 52 H 7.4250 -9.2986 5.8090 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 17 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 20 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 2 22 17 19 2 23 17 28 1 24 21 20 1 25 21 22 1 26 21 26 1 27 22 23 1 28 23 24 1 29 24 25 1 30 24 27 1 31 25 26 1 32 1 29 1 33 2 30 1 34 4 31 1 35 5 32 1 36 7 33 1 37 9 34 1 38 12 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 @PROPERTY_DATA Total_Score | 10.3515 Crash | -1.1027 Polar | 4.7786 FragIndex | 1 FragRMSD | 0.587 @MOLECULE BindingDB_11455 59 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.6716 -10.0471 8.3841 C 2 C 9.4983 -9.9756 9.5197 C 3 C 9.5942 -11.0789 10.4087 C 4 C 8.7416 -12.1866 10.2057 C 5 C 7.9323 -12.2638 9.0593 C 6 C 7.9197 -11.2119 8.1214 C 7 N 10.4882 -11.1822 11.4310 N 8 C 11.6312 -10.5025 11.6279 C 9 C 12.3527 -9.9928 10.6014 C 10 C 13.4807 -9.1925 10.8487 C 11 C 13.2874 -9.7240 13.1282 C 12 C 12.5379 -10.4595 14.9645 C 13 N 13.9493 -9.1000 12.1248 N 14 N 12.1472 -10.4032 12.8751 N 15 N 11.6903 -10.8587 14.0017 N 16 N 13.5467 -9.7483 14.4383 N 17 S 7.0492 -11.4179 6.6258 S 18 O 7.6297 -12.7105 5.9076 O 19 O 5.5305 -11.7562 6.9520 O 20 N 14.1125 -8.4139 9.9355 N 21 C 13.6425 -8.0125 8.6367 C 22 C 14.5914 -8.5398 7.5269 C 23 C 14.1704 -8.0256 6.1237 C 24 C 14.0914 -6.4741 6.0840 C 25 C 13.1424 -5.9391 7.1903 C 26 C 13.5551 -6.4601 8.5931 C 27 N 13.6469 -6.0160 4.7600 N 28 C 7.2055 -10.0521 5.5507 C 29 C 7.5108 -7.8010 3.8718 C 30 C 8.2397 -8.9743 3.6146 C 31 C 8.0874 -10.0982 4.4497 C 32 C 6.5020 -8.8616 5.8197 C 33 C 6.6441 -7.7417 4.9797 C 34 H 8.6627 -9.2583 7.7333 H 35 H 10.0703 -9.1280 9.6626 H 36 H 8.7730 -12.9897 10.8391 H 37 H 7.3887 -13.1132 8.8938 H 38 H 10.2929 -11.8806 12.0771 H 39 H 12.0903 -10.2248 9.6701 H 40 H 12.4158 -10.6497 15.9571 H 41 H 14.9207 -7.9728 10.2432 H 42 H 12.6394 -8.3966 8.4334 H 43 H 15.6159 -8.2166 7.7307 H 44 H 14.5759 -9.6337 7.5274 H 45 H 14.8966 -8.3760 5.3863 H 46 H 13.1969 -8.4512 5.8620 H 47 H 15.0927 -6.0641 6.2474 H 48 H 13.1673 -4.8458 7.1946 H 49 H 12.1145 -6.2500 6.9786 H 50 H 12.8203 -6.1165 9.3276 H 51 H 14.5233 -6.0262 8.8616 H 52 H 14.3503 -6.2825 4.0698 H 53 H 13.5447 -4.9990 4.7621 H 54 H 12.7518 -6.4482 4.5247 H 55 H 7.6217 -6.9862 3.2650 H 56 H 8.8790 -9.0132 2.8163 H 57 H 8.6290 -10.9427 4.2510 H 58 H 5.8957 -8.7995 6.6380 H 59 H 6.1260 -6.8846 5.1791 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 17 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 20 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 2 22 17 19 2 23 17 28 1 24 21 20 1 25 21 22 1 26 21 26 1 27 22 23 1 28 23 24 1 29 24 25 1 30 24 27 1 31 25 26 1 32 28 31 2 33 28 32 1 34 29 30 2 35 29 33 1 36 30 31 1 37 32 33 2 38 1 34 1 39 2 35 1 40 4 36 1 41 5 37 1 42 7 38 1 43 9 39 1 44 12 40 1 45 20 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 33 59 1 @PROPERTY_DATA Total_Score | 9.7867 Crash | -1.2658 Polar | 5.3076 FragIndex | 1 FragRMSD | 0.379