@MOLECULE BindingDB_24121 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.1135 79.7769 47.1416 C 2 C 23.3611 79.8148 45.9578 C 3 C 22.6397 80.9745 45.6025 C 4 C 22.6026 82.0778 46.5034 C 5 C 24.0534 80.8313 48.0795 C 6 C 23.2282 81.9508 47.7887 C 7 C 24.6639 80.6251 49.4264 C 8 C 22.8519 82.8663 48.9025 C 9 C 24.5037 81.8168 50.4251 C 10 N 23.2423 82.4906 50.2545 N 11 C 21.9018 83.3436 46.1073 C 12 C 21.9587 80.9689 44.2749 C 13 C 26.0814 80.1409 49.3897 C 14 C 28.8049 79.2379 49.4834 C 15 C 28.3594 80.0735 48.4316 C 16 C 27.0118 80.4939 48.3581 C 17 C 26.5370 79.2997 50.4261 C 18 C 27.8773 78.8803 50.4963 C 19 C 22.5220 82.8995 51.3158 C 20 O 22.8493 82.6246 52.4586 O 21 N 21.4209 83.6322 51.2459 N 22 H 24.6788 78.9466 47.3517 H 23 H 23.3439 79.0118 45.3430 H 24 H 24.0575 79.8364 49.8736 H 25 H 23.2654 83.8677 48.6974 H 26 H 21.7488 82.9150 48.8400 H 27 H 24.6494 81.4378 51.4453 H 28 H 25.2763 82.5759 50.3124 H 29 H 22.3760 83.7267 45.1992 H 30 H 21.9714 84.1366 46.8481 H 31 H 20.8384 83.1484 45.9267 H 32 H 22.6874 80.7798 43.4773 H 33 H 21.4791 81.9253 44.0531 H 34 H 21.1818 80.1952 44.2501 H 35 H 29.7690 78.8773 49.5328 H 36 H 29.0555 80.3614 47.7274 H 37 H 26.6909 81.0536 47.5544 H 38 H 25.8487 78.9368 51.1002 H 39 H 28.1605 78.2761 51.2777 H 40 H 20.9259 83.8678 52.0593 H 41 H 21.0316 83.8735 50.3854 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 12 1 6 4 6 1 7 4 11 1 8 5 6 2 9 5 7 1 10 6 8 1 11 7 9 1 12 7 13 1 13 8 10 1 14 9 10 1 15 10 19 1 16 13 16 2 17 13 17 1 18 14 15 2 19 14 18 1 20 15 16 1 21 17 18 2 22 19 20 2 23 19 21 am 24 1 22 1 25 2 23 1 26 7 24 1 27 8 25 1 28 8 26 1 29 9 27 1 30 9 28 1 31 11 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 12 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 21 40 1 43 21 41 1 @PROPERTY_DATA Total_Score | 6.6293 Crash | -0.8147 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.091 @MOLECULE BindingDB_24122 44 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.2206 80.1672 47.0262 C 2 C 23.4298 80.1761 45.8712 C 3 C 22.2756 80.9827 45.7803 C 4 C 21.8673 81.7492 46.9184 C 5 C 23.8927 80.9812 48.1285 C 6 C 22.6772 81.7307 48.1005 C 7 C 24.8246 81.1526 49.2945 C 8 C 22.2880 82.4921 49.3409 C 9 C 23.9686 81.2056 50.5943 C 10 N 23.1554 82.3976 50.5134 N 11 C 20.6219 82.5731 46.8252 C 12 C 21.5916 80.9812 44.4503 C 13 C 26.0591 80.3059 49.3987 C 14 C 28.5835 79.0190 49.7115 C 15 C 28.3511 79.8630 48.6071 C 16 C 27.1035 80.4975 48.4537 C 17 C 26.2901 79.3909 50.4686 C 18 C 27.5467 78.7837 50.6362 C 19 C 23.2872 83.3942 51.4027 C 20 O 24.1592 83.3656 52.2675 O 21 N 22.4972 84.4622 51.3732 N 22 C 22.6458 85.6389 52.1608 C 23 H 25.0695 79.5995 47.0248 H 24 H 23.7322 79.6093 45.0720 H 25 H 25.2065 82.1742 49.1776 H 26 H 22.2287 83.5343 49.0217 H 27 H 21.2967 82.1582 49.6577 H 28 H 23.3142 80.3286 50.6609 H 29 H 24.6206 81.1742 51.4733 H 30 H 20.7438 83.3109 46.0291 H 31 H 20.3605 83.1184 47.7284 H 32 H 19.7723 81.9291 46.5933 H 33 H 22.2700 81.3679 43.6861 H 34 H 20.6872 81.5897 44.4165 H 35 H 21.3034 79.9649 44.1804 H 36 H 29.5009 78.5941 49.8361 H 37 H 29.0971 80.0402 47.9323 H 38 H 26.9791 81.1432 47.6657 H 39 H 25.5710 79.2124 51.1799 H 40 H 27.7196 78.1946 51.4575 H 41 H 21.7643 84.4449 50.7423 H 42 H 22.6081 85.3866 53.2259 H 43 H 21.8297 86.3312 51.9281 H 44 H 23.5981 86.1254 51.9285 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 12 1 6 4 6 1 7 4 11 1 8 5 6 2 9 5 7 1 10 6 8 1 11 7 9 1 12 7 13 1 13 8 10 1 14 9 10 1 15 10 19 1 16 13 16 2 17 13 17 1 18 14 15 2 19 14 18 1 20 15 16 1 21 17 18 2 22 19 20 2 23 19 21 am 24 21 22 1 25 1 23 1 26 2 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 11 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 12 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 22 44 1 @PROPERTY_DATA Total_Score | 5.3179 Crash | -1.4465 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.180 @MOLECULE BindingDB_24123 47 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.3104 80.0825 46.9906 C 2 C 23.5319 80.0839 45.8275 C 3 C 22.3778 80.8889 45.7180 C 4 C 21.9466 81.6421 46.8539 C 5 C 23.9644 80.8886 48.0946 C 6 C 22.7393 81.6242 48.0502 C 7 C 24.8793 81.0572 49.2777 C 8 C 22.2996 82.3564 49.2899 C 9 C 24.0009 81.1263 50.5612 C 10 N 23.1773 82.3096 50.4525 N 11 C 20.6843 82.4419 46.7474 C 12 C 21.7053 80.8803 44.3836 C 13 C 26.1277 80.2252 49.4076 C 14 C 28.7089 79.0933 49.8008 C 15 C 27.6859 78.8572 50.7339 C 16 C 26.4005 79.3928 50.5236 C 17 C 27.1674 80.4091 48.4608 C 18 C 28.4394 79.8420 48.6464 C 19 C 23.4375 83.4194 51.1755 C 20 O 24.5618 83.5509 51.6505 O 21 N 22.5607 84.4128 51.4000 N 22 C 21.1553 84.1221 51.5798 C 23 C 23.0223 85.7670 51.6260 C 24 H 25.1572 79.5137 47.0005 H 25 H 23.8427 79.5140 45.0348 H 26 H 25.2665 82.0787 49.1669 H 27 H 22.1623 83.3975 48.9843 H 28 H 21.3359 81.9445 49.5998 H 29 H 23.3632 80.2397 50.6413 H 30 H 24.6254 81.1425 51.4601 H 31 H 20.8113 83.2257 45.9981 H 32 H 20.3657 82.9301 47.6645 H 33 H 19.8613 81.7922 46.4488 H 34 H 22.4238 81.1533 43.6072 H 35 H 20.8690 81.5701 44.2986 H 36 H 21.3264 79.8821 44.1688 H 37 H 29.6501 78.7290 49.9618 H 38 H 27.8838 78.3134 51.5769 H 39 H 25.6838 79.2085 51.2287 H 40 H 27.0215 81.0052 47.6441 H 41 H 29.1781 80.0070 47.9598 H 42 H 20.6118 84.2587 50.6436 H 43 H 20.7053 84.7730 52.3349 H 44 H 20.9942 83.0952 51.9253 H 45 H 23.6410 85.8168 52.5245 H 46 H 22.2037 86.4792 51.7491 H 47 H 23.6146 86.1007 50.7706 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 12 1 6 4 6 1 7 4 11 1 8 5 6 2 9 5 7 1 10 6 8 1 11 7 9 1 12 7 13 1 13 8 10 1 14 9 10 1 15 10 19 am 16 13 16 2 17 13 17 1 18 14 15 2 19 14 18 1 20 15 16 1 21 17 18 2 22 19 20 2 23 19 21 am 24 21 22 1 25 21 23 1 26 1 24 1 27 2 25 1 28 7 26 1 29 8 27 1 30 8 28 1 31 9 29 1 32 9 30 1 33 11 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 12 35 1 38 12 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 22 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 @PROPERTY_DATA Total_Score | 5.9055 Crash | -1.5965 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.324 @MOLECULE BindingDB_24125 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 23.8428 79.6063 46.7832 C 2 C 23.2283 80.0178 45.6007 C 3 C 22.3365 81.1120 45.5837 C 4 C 22.1008 81.8371 46.7949 C 5 C 23.5980 80.2802 47.9961 C 6 C 22.7625 81.4365 48.0000 C 7 C 24.1906 79.7029 49.2525 C 8 C 22.5787 82.1645 49.3001 C 9 C 23.4415 80.2306 50.5082 C 10 N 23.3441 81.6666 50.4316 N 11 C 21.1295 82.9783 46.7692 C 12 C 21.6782 81.3790 44.2710 C 13 C 25.6837 79.8209 49.3887 C 14 C 28.5137 79.8955 49.6883 C 15 C 27.8701 80.8041 48.8296 C 16 C 26.4685 80.7765 48.6945 C 17 C 26.3598 78.9144 50.2543 C 18 C 27.7552 78.9536 50.4073 C 19 C 23.6289 82.4507 51.4853 C 20 O 23.4864 81.9537 52.6027 O 21 C 23.4228 85.9879 52.0719 C 22 C 23.9688 84.6284 52.5620 C 23 C 24.9795 84.1562 50.3702 C 24 C 24.5646 85.5429 49.8195 C 25 N 24.1014 83.7073 51.4366 N 26 C 24.3397 86.5679 50.9733 C 27 H 24.4520 78.7802 46.7633 H 28 H 23.4187 79.4864 44.7458 H 29 H 23.9671 78.6297 49.2184 H 30 H 22.7801 83.2169 49.1242 H 31 H 21.5274 82.0810 49.5812 H 32 H 22.4298 79.8141 50.5315 H 33 H 23.9513 79.8731 51.4082 H 34 H 21.4893 83.7551 46.0899 H 35 H 20.9567 83.4602 47.7287 H 36 H 20.1554 82.6171 46.4259 H 37 H 22.4329 81.4754 43.4889 H 38 H 21.0785 82.2862 44.2521 H 39 H 21.0240 80.5406 44.0185 H 40 H 29.5295 79.9129 49.7960 H 41 H 28.4217 81.4902 48.3116 H 42 H 26.0290 81.4557 48.0709 H 43 H 25.8315 78.2074 50.7737 H 44 H 28.2208 78.2971 51.0389 H 45 H 22.4123 85.8516 51.6731 H 46 H 23.3683 86.6942 52.9051 H 47 H 24.9435 84.7744 53.0361 H 48 H 23.2816 84.2663 53.3289 H 49 H 25.0695 83.4424 49.5439 H 50 H 25.9862 84.2449 50.7854 H 51 H 25.3483 85.8984 49.1471 H 52 H 23.6457 85.4492 49.2432 H 53 H 23.8839 87.4858 50.5933 H 54 H 25.3029 86.8272 51.4218 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 12 1 6 4 6 1 7 4 11 1 8 5 6 2 9 5 7 1 10 6 8 1 11 7 9 1 12 7 13 1 13 8 10 1 14 9 10 1 15 10 19 am 16 13 16 2 17 13 17 1 18 14 15 2 19 14 18 1 20 15 16 1 21 17 18 2 22 19 20 2 23 19 25 am 24 21 22 1 25 21 26 1 26 22 25 1 27 23 24 1 28 23 25 1 29 24 26 1 30 1 27 1 31 2 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 12 39 1 43 14 40 1 44 15 41 1 45 16 42 1 46 17 43 1 47 18 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 26 53 1 57 26 54 1 @PROPERTY_DATA Total_Score | 7.6352 Crash | -2.2613 Polar | 0.0000 FragIndex | 1 FragRMSD | 0.688 @MOLECULE BindingDB_24126 62 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.2079 80.4414 46.3921 C 2 C 23.2347 80.2651 45.4034 C 3 C 22.0538 81.0373 45.4052 C 4 C 21.7912 81.9138 46.5060 C 5 C 24.0376 81.4040 47.4073 C 6 C 22.7870 82.0668 47.5307 C 7 C 25.2390 81.8343 48.1932 C 8 C 22.5766 82.9660 48.7047 C 9 C 24.9899 83.0964 49.0815 C 10 N 23.6680 83.1094 49.6467 N 11 C 20.4981 82.6605 46.5443 C 12 C 21.1784 80.8873 44.2047 C 13 C 25.9299 80.7331 48.9406 C 14 C 27.3642 78.8654 50.5202 C 15 C 27.9922 79.4915 49.4314 C 16 C 27.2793 80.4118 48.6440 C 17 C 25.2959 80.0620 50.0139 C 18 C 26.0090 79.1308 50.7881 C 19 C 23.4527 83.2764 50.9585 C 20 O 22.5753 82.5610 51.4367 O 21 N 24.0608 84.1765 51.7678 N 22 C 23.9831 84.0144 53.2086 C 23 C 24.5477 85.4557 51.2281 C 24 C 25.0815 86.5921 52.1722 C 25 C 24.3947 87.9736 51.9656 C 26 N 25.1174 89.1573 52.5431 N 27 C 24.3385 90.4201 52.3417 C 28 C 25.5550 89.0107 53.9677 C 29 H 25.0811 79.9104 46.3219 H 30 H 23.4265 79.6121 44.6422 H 31 H 25.9291 82.2057 47.4341 H 32 H 22.3841 83.9662 48.3245 H 33 H 21.6726 82.6135 49.2091 H 34 H 25.7758 83.1307 49.8491 H 35 H 25.1011 83.9887 48.4605 H 36 H 20.4298 83.3238 45.6745 H 37 H 20.3440 83.2796 47.4218 H 38 H 19.6793 81.9455 46.5157 H 39 H 21.7443 81.1573 43.3136 H 40 H 20.2846 81.5013 44.2192 H 41 H 20.8566 79.8501 44.1098 H 42 H 27.8867 78.2087 51.1025 H 43 H 28.9725 79.2847 49.2254 H 44 H 27.7672 80.8717 47.8717 H 45 H 24.3223 80.2613 50.2427 H 46 H 25.5426 78.6663 51.5674 H 47 H 23.3747 84.8223 53.6244 H 48 H 24.9846 84.0597 53.6322 H 49 H 23.5570 83.0629 53.5457 H 50 H 25.3737 85.2741 50.5389 H 51 H 23.7254 85.8648 50.6246 H 52 H 24.9370 86.3284 53.2212 H 53 H 26.1615 86.7126 52.0179 H 54 H 24.3039 88.1395 50.8875 H 55 H 23.3853 87.9084 52.3798 H 56 H 25.9786 89.2602 51.9944 H 57 H 24.0353 90.5299 51.2918 H 58 H 24.9434 91.2892 52.6016 H 59 H 23.4314 90.4241 52.9585 H 60 H 24.7130 88.7519 54.6144 H 61 H 26.0125 89.9340 54.3351 H 62 H 26.3134 88.2306 54.0528 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 12 1 6 4 6 1 7 4 11 1 8 5 6 2 9 5 7 1 10 6 8 1 11 7 9 1 12 7 13 1 13 8 10 1 14 9 10 1 15 10 19 am 16 13 16 2 17 13 17 1 18 14 15 2 19 14 18 1 20 15 16 1 21 17 18 2 22 19 20 2 23 19 21 am 24 21 22 1 25 21 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 26 28 1 31 1 29 1 32 2 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 11 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 12 41 1 44 14 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 22 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 25 54 1 57 25 55 1 58 26 56 1 59 27 57 1 60 27 58 1 61 27 59 1 62 28 60 1 63 28 61 1 64 28 62 1 @PROPERTY_DATA Total_Score | 7.5348 Crash | -2.4397 Polar | 2.2096 FragIndex | 1 FragRMSD | 1.466 @MOLECULE BindingDB_24127 48 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.0701 79.7431 47.0231 C 2 C 23.4618 79.8494 45.7679 C 3 C 22.4963 80.8487 45.5038 C 4 C 22.0979 81.7261 46.5572 C 5 C 23.7854 80.6716 48.0485 C 6 C 22.7709 81.6484 47.8215 C 7 C 24.4739 80.5752 49.3812 C 8 C 22.3873 82.5544 48.9493 C 9 C 24.5170 81.9698 50.0730 C 10 N 23.2404 82.6387 50.1248 N 11 C 20.9939 82.7251 46.3573 C 12 C 21.9490 80.9425 44.1215 C 13 C 25.8860 80.0481 49.4035 C 14 C 28.6444 79.4137 49.6404 C 15 C 28.1795 80.1007 48.5098 C 16 C 26.8185 80.4336 48.4068 C 17 C 26.3696 79.3237 50.5215 C 18 C 27.7421 79.0228 50.6495 C 19 C 22.8647 83.3864 51.1872 C 20 O 21.6601 83.5795 51.3330 O 21 N 23.6697 83.9686 52.0993 N 22 C 24.9727 84.4998 51.7659 C 23 C 23.2214 84.2495 53.4471 C 24 O 28.2335 78.4491 51.7737 O 25 H 24.7480 78.9904 47.1723 H 26 H 23.7358 79.1823 45.0419 H 27 H 23.8375 79.9276 49.9950 H 28 H 22.3402 83.5751 48.5601 H 29 H 21.3819 82.2444 49.2516 H 30 H 24.9179 81.8226 51.0834 H 31 H 25.2057 82.6175 49.5200 H 32 H 21.3931 83.7395 46.4370 H 33 H 20.2207 82.5802 47.1171 H 34 H 20.4891 82.6591 45.3943 H 35 H 22.4305 80.2499 43.4333 H 36 H 22.1082 81.9478 43.7240 H 37 H 20.8804 80.7181 44.1261 H 38 H 29.6424 79.2107 49.7362 H 39 H 28.8361 80.4003 47.7827 H 40 H 26.5138 80.9956 47.6113 H 41 H 25.7344 79.0702 51.2852 H 42 H 25.7435 83.8498 52.1827 H 43 H 25.1063 85.5010 52.1842 H 44 H 25.1309 84.6045 50.6916 H 45 H 23.0792 85.3234 53.5814 H 46 H 23.9688 83.9024 54.1654 H 47 H 22.2827 83.7521 53.7052 H 48 H 27.5888 77.7611 52.0424 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 12 1 6 4 6 1 7 4 11 1 8 5 6 2 9 5 7 1 10 6 8 1 11 7 9 1 12 7 13 1 13 8 10 1 14 9 10 1 15 10 19 1 16 13 16 2 17 13 17 1 18 14 15 2 19 14 18 1 20 15 16 1 21 17 18 2 22 18 24 1 23 19 20 2 24 19 21 am 25 21 22 1 26 21 23 1 27 1 25 1 28 2 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 11 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 12 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 22 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 24 48 1 @PROPERTY_DATA Total_Score | 8.3811 Crash | -0.9792 Polar | 1.3540 FragIndex | 1 FragRMSD | 1.166 @MOLECULE BindingDB_24128 48 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C 23.7567 79.6397 46.8029 C 2 C 23.1960 79.9424 45.5577 C 3 C 22.3571 81.0646 45.3882 C 4 C 22.1055 81.9247 46.4997 C 5 C 23.5160 80.4602 47.9222 C 6 C 22.7356 81.6402 47.7564 C 7 C 24.0763 80.0332 49.2525 C 8 C 22.5280 82.5241 48.9515 C 9 C 23.4531 80.8395 50.4375 C 10 N 23.4023 82.2435 50.0766 N 11 C 21.1857 83.1009 46.3754 C 12 C 21.7705 81.2868 44.0358 C 13 C 25.5770 80.0158 49.3563 C 14 C 28.4023 79.9646 49.6589 C 15 C 27.8169 80.7442 48.6495 C 16 C 26.4202 80.7753 48.5062 C 17 C 26.1924 79.2303 50.3682 C 18 C 27.5933 79.2140 50.5295 C 19 C 23.9380 83.2177 50.8418 C 20 O 24.0146 82.9899 52.0481 O 21 N 24.3807 84.4183 50.4119 N 22 C 25.0948 84.5503 49.1487 C 23 C 24.4753 85.5491 51.3147 C 24 O 28.1832 78.5137 51.5311 O 25 H 24.3304 78.7996 46.8936 H 26 H 23.3860 79.3097 44.7757 H 27 H 23.7345 78.9987 49.3863 H 28 H 22.5911 83.5675 48.6521 H 29 H 21.4982 82.3667 49.2930 H 30 H 22.4316 80.4806 50.6207 H 31 H 24.0111 80.6448 51.3616 H 32 H 21.7467 84.0244 46.5184 H 33 H 20.4042 83.0332 47.1299 H 34 H 20.6804 83.1822 45.4154 H 35 H 22.1012 80.5527 43.3023 H 36 H 22.0602 82.2699 43.6648 H 37 H 20.6816 81.2294 44.0951 H 38 H 29.4166 79.9594 49.7731 H 39 H 28.4083 81.3009 48.0258 H 40 H 26.0199 81.3629 47.7723 H 41 H 25.6130 78.6788 51.0072 H 42 H 25.6485 83.6339 48.9048 H 43 H 25.8374 85.3556 49.1846 H 44 H 24.4123 84.7805 48.3225 H 45 H 23.7717 85.4783 52.1489 H 46 H 24.2417 86.4714 50.7729 H 47 H 25.4894 85.6255 51.7193 H 48 H 27.5166 77.8862 51.8823 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 12 1 6 4 6 1 7 4 11 1 8 5 6 2 9 5 7 1 10 6 8 1 11 7 9 1 12 7 13 1 13 8 10 1 14 9 10 1 15 10 19 am 16 13 16 2 17 13 17 1 18 14 15 2 19 14 18 1 20 15 16 1 21 17 18 2 22 18 24 1 23 19 20 2 24 19 21 am 25 21 22 1 26 21 23 1 27 1 25 1 28 2 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 11 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 12 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 22 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 24 48 1 @PROPERTY_DATA Total_Score | 9.4989 Crash | -0.8333 Polar | 1.2526 FragIndex | 1 FragRMSD | 0.112 @MOLECULE BindingDB_24129 48 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C 23.8045 79.7079 46.6716 C 2 C 23.2449 79.9754 45.4237 C 3 C 22.3455 81.0483 45.2334 C 4 C 22.0839 81.9237 46.3313 C 5 C 23.5145 80.5308 47.7772 C 6 C 22.7200 81.7035 47.5963 C 7 C 23.9608 80.0787 49.1398 C 8 C 22.5279 82.6275 48.7676 C 9 C 23.2756 80.8800 50.2923 C 10 N 23.2865 82.2912 49.9644 N 11 C 21.1604 83.0968 46.1774 C 12 C 21.7273 81.2000 43.8897 C 13 C 25.4446 79.9879 49.3598 C 14 C 28.2379 79.7811 49.9314 C 15 C 27.3033 79.0401 50.6736 C 16 C 25.9332 79.1349 50.3809 C 17 C 26.3996 80.7427 48.6287 C 18 C 27.7797 80.6314 48.9046 C 19 C 23.7219 83.2365 50.8136 C 20 O 23.6722 82.9785 52.0192 O 21 N 24.1839 84.4493 50.4480 N 22 C 25.1266 84.5538 49.3339 C 23 C 24.1167 85.5713 51.3658 C 24 O 29.5538 79.6880 50.2601 O 25 H 24.3980 78.8878 46.7872 H 26 H 23.4793 79.3548 44.6525 H 27 H 23.5662 79.0593 49.2289 H 28 H 22.7262 83.6674 48.4595 H 29 H 21.4639 82.5814 49.0402 H 30 H 22.2393 80.5446 50.4100 H 31 H 23.7685 80.6567 51.2489 H 32 H 21.7202 84.0185 46.3533 H 33 H 20.3352 83.0395 46.8989 H 34 H 20.7103 83.1894 45.1907 H 35 H 22.0581 80.4410 43.1790 H 36 H 21.9960 82.1695 43.4662 H 37 H 20.6386 81.1289 43.9586 H 38 H 27.6151 78.4386 51.4305 H 39 H 25.2764 78.5776 50.9361 H 40 H 26.1081 81.3847 47.8924 H 41 H 28.4530 81.1948 48.3680 H 42 H 25.8407 83.7263 49.3675 H 43 H 25.7117 85.4830 49.3714 H 44 H 24.6246 84.5203 48.3547 H 45 H 23.2826 85.4698 52.0618 H 46 H 23.9710 86.5077 50.8311 H 47 H 25.0387 85.6396 51.9468 H 48 H 30.0041 79.3190 49.4696 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 12 1 6 4 6 1 7 4 11 1 8 5 6 2 9 5 7 1 10 6 8 1 11 7 9 1 12 7 13 1 13 8 10 1 14 9 10 1 15 10 19 am 16 13 16 2 17 13 17 1 18 14 15 2 19 14 18 1 20 14 24 1 21 15 16 1 22 17 18 2 23 19 20 2 24 19 21 am 25 21 22 1 26 21 23 1 27 1 25 1 28 2 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 11 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 12 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 22 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 24 48 1 @PROPERTY_DATA Total_Score | 8.3626 Crash | -0.7337 Polar | 0.1068 FragIndex | 1 FragRMSD | 0.237 @MOLECULE BindingDB_24132 42 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.1416 79.6034 46.9961 C 2 C 23.4240 79.5476 45.7872 C 3 C 22.3723 80.4437 45.5513 C 4 C 22.0275 81.3885 46.5256 C 5 C 23.8515 80.5871 47.9678 C 6 C 22.7681 81.4792 47.7258 C 7 C 24.5893 80.6872 49.2704 C 8 C 22.3978 82.5104 48.7278 C 9 C 24.6705 82.1886 49.6925 C 10 N 23.3827 82.8455 49.7478 N 11 C 25.9833 80.1182 49.3408 C 12 C 28.6953 79.3441 49.6603 C 13 C 28.2941 80.0401 48.5045 C 14 C 26.9537 80.4342 48.3615 C 15 C 26.4036 79.3907 50.4875 C 16 C 27.7539 79.0134 50.6448 C 17 C 23.0814 83.7490 50.7035 C 18 O 21.8943 83.8485 51.0101 O 19 N 23.9386 84.5905 51.3273 N 20 C 25.1375 85.0877 50.6791 C 21 C 23.6138 85.2076 52.6017 C 22 O 28.1977 78.4184 51.7763 O 23 H 24.8751 78.9100 47.1593 H 24 H 23.6561 78.8447 45.0909 H 25 H 21.8371 80.3862 44.6807 H 26 H 21.2246 82.0037 46.3585 H 27 H 23.9458 80.1858 50.0000 H 28 H 22.1738 83.4350 48.1877 H 29 H 21.4689 82.1780 49.1969 H 30 H 25.1618 82.2436 50.6678 H 31 H 25.2850 82.7319 48.9666 H 32 H 29.6790 79.0876 49.7730 H 33 H 28.9820 80.2960 47.7971 H 34 H 26.6870 80.9817 47.5394 H 35 H 25.7392 79.1754 51.2373 H 36 H 25.9085 84.3230 50.6092 H 37 H 25.5965 85.9226 51.2284 H 38 H 24.8971 85.4570 49.6739 H 39 H 23.4054 86.2722 52.4562 H 40 H 24.4606 85.1083 53.2930 H 41 H 22.7506 84.7522 53.0949 H 42 H 27.5094 77.7728 52.0324 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 4 6 1 6 5 6 2 7 5 7 1 8 6 8 1 9 7 9 1 10 7 11 1 11 8 10 1 12 9 10 1 13 10 17 1 14 11 14 2 15 11 15 1 16 12 13 2 17 12 16 1 18 13 14 1 19 15 16 2 20 16 22 1 21 17 18 2 22 17 19 am 23 19 20 1 24 19 21 1 25 1 23 1 26 2 24 1 27 3 25 1 28 4 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 @PROPERTY_DATA Total_Score | 6.6117 Crash | -1.2694 Polar | 1.2679 FragIndex | 1 FragRMSD | 1.095 @MOLECULE BindingDB_24135 42 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C 23.9384 79.6534 46.9778 C 2 C 23.3590 79.8950 45.7206 C 3 C 22.3251 80.8367 45.5942 C 4 C 21.8557 81.5161 46.7299 C 5 C 23.5268 80.3756 48.1266 C 6 C 22.4408 81.2892 47.9968 C 7 C 24.1804 80.1163 49.4600 C 8 C 21.8697 81.9470 49.2008 C 9 C 23.6458 81.0438 50.6155 C 10 N 22.9261 82.2140 50.1483 N 11 C 25.6873 80.0498 49.4916 C 12 C 28.5199 79.8127 49.6190 C 13 C 27.9216 80.5697 48.5982 C 14 C 26.5213 80.6869 48.5380 C 15 C 26.3175 79.2995 50.5187 C 16 C 27.7199 79.1758 50.5838 C 17 C 23.1100 83.4333 50.6809 C 18 O 22.0959 84.0670 50.9519 O 19 N 24.3044 84.0006 50.9253 N 20 C 25.4757 83.6385 50.1633 C 21 C 24.4688 85.1241 51.8228 C 22 O 28.3241 78.4898 51.5869 O 23 Br 21.5494 81.1643 43.9361 Br 24 H 24.6807 78.9537 47.0481 H 25 H 23.6879 79.3835 44.8995 H 26 H 21.0741 82.1687 46.6285 H 27 H 23.8413 79.0995 49.6917 H 28 H 21.3394 82.8596 48.9073 H 29 H 21.1325 81.2741 49.6497 H 30 H 22.9339 80.4613 51.2110 H 31 H 24.4391 81.3108 51.3206 H 32 H 29.5386 79.7299 49.6630 H 33 H 28.5058 81.0369 47.9006 H 34 H 26.1159 81.2492 47.7885 H 35 H 25.7507 78.8354 51.2344 H 36 H 26.1855 83.1192 50.8079 H 37 H 25.9581 84.5300 49.7558 H 38 H 25.2450 83.0018 49.3051 H 39 H 24.7024 86.0286 51.2568 H 40 H 25.2891 84.9246 52.5154 H 41 H 23.5856 85.3308 52.4308 H 42 H 27.6601 77.8651 51.9499 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 23 1 6 4 6 1 7 5 6 2 8 5 7 1 9 6 8 1 10 7 9 1 11 7 11 1 12 8 10 1 13 9 10 1 14 10 17 1 15 11 14 2 16 11 15 1 17 12 13 2 18 12 16 1 19 13 14 1 20 15 16 2 21 16 22 1 22 17 18 2 23 17 19 am 24 19 20 1 25 19 21 1 26 1 24 1 27 2 25 1 28 4 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 @PROPERTY_DATA Total_Score | 7.6198 Crash | -0.9044 Polar | 1.2995 FragIndex | 1 FragRMSD | 0.729 @MOLECULE BindingDB_24136 42 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C 23.9052 79.6382 47.0292 C 2 C 23.3069 79.9077 45.7868 C 3 C 22.2881 80.8690 45.6968 C 4 C 21.8513 81.5407 46.8483 C 5 C 23.5233 80.3481 48.1964 C 6 C 22.4552 81.2870 48.1001 C 7 C 24.1910 80.0493 49.5122 C 8 C 21.9115 81.9377 49.3206 C 9 C 23.6724 80.9446 50.6990 C 10 N 22.9724 82.1446 50.2772 N 11 C 25.6972 79.9821 49.5193 C 12 C 28.5329 79.7905 49.6366 C 13 C 27.9186 80.5311 48.6123 C 14 C 26.5161 80.6286 48.5582 C 15 C 26.3434 79.2465 50.5466 C 16 C 27.7476 79.1501 50.6104 C 17 C 23.1634 83.3294 50.8805 C 18 O 22.1596 83.9658 51.1835 O 19 N 24.3635 83.8644 51.1564 N 20 C 24.5518 84.8843 52.1668 C 21 C 25.5131 83.5748 50.3329 C 22 O 28.3649 78.4972 51.6276 O 23 I 21.4031 81.2818 43.8958 I 24 H 24.6361 78.9245 47.0759 H 25 H 23.6105 79.4040 44.9509 H 26 H 21.0805 82.2081 46.7668 H 27 H 23.8554 79.0266 49.7209 H 28 H 21.4209 82.8791 49.0489 H 29 H 21.1468 81.2850 49.7517 H 30 H 22.9495 80.3538 51.2730 H 31 H 24.4726 81.1730 51.4110 H 32 H 29.5528 79.7271 49.6794 H 33 H 28.4926 81.0073 47.9114 H 34 H 26.0989 81.1883 47.8124 H 35 H 25.7878 78.7832 51.2714 H 36 H 24.7734 85.8437 51.6958 H 37 H 25.3889 84.6104 52.8132 H 38 H 23.6836 85.0184 52.8126 H 39 H 26.2518 83.0207 50.9159 H 40 H 25.9676 84.5042 49.9789 H 41 H 25.2667 82.9972 49.4391 H 42 H 27.7381 77.8189 51.9609 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 23 1 6 4 6 1 7 5 6 2 8 5 7 1 9 6 8 1 10 7 9 1 11 7 11 1 12 8 10 1 13 9 10 1 14 10 17 1 15 11 14 2 16 11 15 1 17 12 13 2 18 12 16 1 19 13 14 1 20 15 16 2 21 16 22 1 22 17 18 2 23 17 19 am 24 19 20 1 25 19 21 1 26 1 24 1 27 2 25 1 28 4 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 @PROPERTY_DATA Total_Score | 7.1597 Crash | -1.5281 Polar | 1.3636 FragIndex | 1 FragRMSD | 0.764 @MOLECULE BindingDB_24137 45 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.4446 80.0724 46.8915 C 2 C 23.6417 80.1154 45.7361 C 3 C 22.4002 80.7872 45.7445 C 4 C 21.9444 81.3393 46.9616 C 5 C 24.0416 80.7184 48.0859 C 6 C 22.7514 81.3272 48.1226 C 7 C 24.9571 80.9349 49.2600 C 8 C 22.2136 81.9388 49.3802 C 9 C 24.1137 80.9658 50.5719 C 10 N 23.1897 82.0802 50.4520 N 11 C 26.2523 80.1772 49.3454 C 12 C 28.8872 79.1336 49.5996 C 13 C 28.5573 79.9491 48.5049 C 14 C 27.2585 80.4701 48.3881 C 15 C 26.5926 79.3037 50.4153 C 16 C 27.9106 78.8103 50.5593 C 17 C 23.4482 83.2652 51.0500 C 18 O 24.6045 83.4766 51.4081 O 19 N 22.5568 84.2514 51.2779 N 20 C 22.9965 85.6225 51.4766 C 21 C 21.1567 83.9617 51.4986 C 22 O 28.2886 78.0676 51.6354 O 23 C 21.6229 80.9430 44.4842 C 24 H 25.3545 79.6132 46.8289 H 25 H 23.9809 79.6819 44.8723 H 26 H 21.0284 81.7961 46.9941 H 27 H 25.2871 81.9765 49.1487 H 28 H 21.8005 82.9112 49.0955 H 29 H 21.3855 81.3177 49.7375 H 30 H 23.5585 80.0330 50.6996 H 31 H 24.7623 81.0609 51.4469 H 32 H 29.8465 78.7928 49.7018 H 33 H 29.2623 80.1840 47.8049 H 34 H 27.0603 81.0987 47.6054 H 35 H 25.9022 79.0607 51.1325 H 36 H 23.6583 85.6857 52.3440 H 37 H 22.1724 86.3131 51.6509 H 38 H 23.5471 85.9697 50.5951 H 39 H 20.5900 84.1388 50.5759 H 40 H 20.7328 84.5901 52.2934 H 41 H 21.0037 82.9199 51.8169 H 42 H 27.4707 77.8074 52.1066 H 43 H 22.1898 81.5536 43.7727 H 44 H 20.6588 81.4326 44.6587 H 45 H 21.4335 79.9675 44.0305 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 23 1 6 4 6 1 7 5 6 2 8 5 7 1 9 6 8 1 10 7 9 1 11 7 11 1 12 8 10 1 13 9 10 1 14 10 17 am 15 11 14 2 16 11 15 1 17 12 13 2 18 12 16 1 19 13 14 1 20 15 16 2 21 16 22 1 22 17 18 2 23 17 19 am 24 19 20 1 25 19 21 1 26 1 24 1 27 2 25 1 28 4 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @PROPERTY_DATA Total_Score | 6.2955 Crash | -1.6023 Polar | 0.3865 FragIndex | 1 FragRMSD | 1.359 @MOLECULE BindingDB_24142 45 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.4495 80.1196 46.8362 C 2 C 23.6633 79.9269 45.6912 C 3 C 22.4265 80.5855 45.5663 C 4 C 21.9334 81.4017 46.6121 C 5 C 24.0069 80.9595 47.8963 C 6 C 22.7044 81.5550 47.8039 C 7 C 24.9366 81.3668 48.9974 C 8 C 22.1471 82.3029 48.9782 C 9 C 24.1569 81.7317 50.2880 C 10 N 23.1421 82.6920 49.9583 N 11 C 26.1730 80.5509 49.2619 C 12 C 28.6359 79.1870 49.7523 C 13 C 28.4361 79.8554 48.5315 C 14 C 27.2309 80.5555 48.3121 C 15 C 26.3700 79.8062 50.4553 C 16 C 27.6050 79.1558 50.7098 C 17 C 23.0144 83.8325 50.6475 C 18 O 21.8892 84.0959 51.0725 O 19 N 23.9958 84.7373 50.8079 N 20 C 23.8979 85.8241 51.7664 C 21 C 25.0932 84.7931 49.8771 C 22 O 27.8375 78.5248 51.8914 O 23 C 20.6446 82.1225 46.3865 C 24 H 25.3751 79.6847 46.8735 H 25 H 24.0077 79.3516 44.9176 H 26 H 21.9001 80.4869 44.6943 H 27 H 25.3023 82.3259 48.6345 H 28 H 21.6321 83.2078 48.6132 H 29 H 21.4052 81.6660 49.4738 H 30 H 23.6774 80.8349 50.6932 H 31 H 24.8514 82.0850 51.0564 H 32 H 29.5268 78.7131 49.9349 H 33 H 29.1694 79.8536 47.8254 H 34 H 27.1374 81.0814 47.4405 H 35 H 25.6369 79.7569 51.1717 H 36 H 23.6944 86.7699 51.2534 H 37 H 24.8469 85.9149 52.3113 H 38 H 23.1163 85.6920 52.5113 H 39 H 25.8778 84.0932 50.1802 H 40 H 25.5377 85.7851 49.8140 H 41 H 24.7727 84.5200 48.8572 H 42 H 27.0544 77.9624 52.0567 H 43 H 20.1646 81.8720 45.4364 H 44 H 20.8464 83.2006 46.3804 H 45 H 19.9445 81.8823 47.1939 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 4 6 1 6 4 23 1 7 5 6 2 8 5 7 1 9 6 8 1 10 7 9 1 11 7 11 1 12 8 10 1 13 9 10 1 14 10 17 am 15 11 14 2 16 11 15 1 17 12 13 2 18 12 16 1 19 13 14 1 20 15 16 2 21 16 22 1 22 17 18 2 23 17 19 am 24 19 20 1 25 19 21 1 26 1 24 1 27 2 25 1 28 3 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @PROPERTY_DATA Total_Score | 6.0264 Crash | -2.1452 Polar | 0.9429 FragIndex | 1 FragRMSD | 0.991 @MOLECULE BindingDB_24143 48 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.3773 79.9398 46.9412 C 2 C 23.6099 79.7542 45.7856 C 3 C 22.4826 80.5498 45.5575 C 4 C 22.0805 81.5433 46.4830 C 5 C 24.0255 80.9240 47.8906 C 6 C 22.8702 81.7366 47.6616 C 7 C 24.9113 81.2095 49.0668 C 8 C 22.4983 82.7713 48.6849 C 9 C 24.0390 81.6593 50.2744 C 10 N 23.3162 82.8340 49.8755 N 11 C 25.8918 80.1799 49.5391 C 12 C 27.6777 78.4135 50.8488 C 13 C 26.3354 78.0459 50.6498 C 14 C 25.4509 78.9144 49.9883 C 15 C 27.2620 80.5086 49.6947 C 16 C 28.1519 79.6343 50.3445 C 17 C 23.2674 83.8946 50.6843 C 18 O 22.7626 83.6922 51.7853 O 19 N 23.9490 85.0315 50.4492 N 20 C 23.8616 86.1763 51.3321 C 21 C 24.8885 85.1278 49.3479 C 22 O 29.4464 80.0022 50.5175 O 23 C 20.8123 82.2915 46.1832 C 24 C 21.0065 83.7847 45.8178 C 25 H 25.2095 79.3629 47.0695 H 26 H 23.8756 79.0429 45.1039 H 27 H 21.9465 80.3862 44.7006 H 28 H 25.4829 82.0857 48.7487 H 29 H 22.5158 83.7384 48.1887 H 30 H 21.4757 82.5851 49.0213 H 31 H 23.3263 80.8756 50.5520 H 32 H 24.6781 81.8540 51.1453 H 33 H 28.3058 77.7946 51.3665 H 34 H 25.9939 77.1537 51.0114 H 35 H 24.4712 78.6412 49.8848 H 36 H 27.6173 81.4100 49.3691 H 37 H 23.1230 86.0707 52.1281 H 38 H 23.5833 87.0626 50.7586 H 39 H 24.8329 86.3522 51.8011 H 40 H 25.4455 86.0630 49.3482 H 41 H 24.3768 85.0587 48.3894 H 42 H 25.6324 84.3320 49.4173 H 43 H 29.9966 79.2358 50.2495 H 44 H 20.3015 81.8283 45.3346 H 45 H 20.1133 82.2022 47.0189 H 46 H 21.1821 84.3948 46.7048 H 47 H 20.1013 84.1601 45.3330 H 48 H 21.8447 83.9115 45.1278 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 4 6 1 6 4 23 1 7 5 6 2 8 5 7 1 9 6 8 1 10 7 9 1 11 7 11 1 12 8 10 1 13 9 10 1 14 10 17 am 15 11 14 2 16 11 15 1 17 12 13 2 18 12 16 1 19 13 14 1 20 15 16 2 21 16 22 1 22 17 18 2 23 17 19 am 24 19 20 1 25 19 21 1 26 23 24 1 27 1 25 1 28 2 26 1 29 3 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 20 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 @PROPERTY_DATA Total_Score | 6.7118 Crash | -3.2249 Polar | 0.4523 FragIndex | 1 FragRMSD | 1.393 @MOLECULE BindingDB_24147 48 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 24.4228 80.0792 46.8374 C 2 C 23.6908 80.0255 45.6515 C 3 C 23.9957 80.8347 47.9499 C 4 C 22.7252 81.4993 47.8706 C 5 C 24.9494 81.1607 49.0715 C 6 C 22.1509 82.0509 49.1504 C 7 C 24.1646 81.5000 50.3762 C 8 N 23.1543 82.4854 50.1001 N 9 C 26.2138 80.3593 49.2937 C 10 C 28.7683 79.1945 49.7718 C 11 C 28.5300 79.8948 48.5839 C 12 C 27.2693 80.4679 48.3530 C 13 C 26.4690 79.6056 50.4679 C 14 C 27.7385 79.0416 50.7131 C 15 C 23.0382 83.6251 50.8090 C 16 O 21.8961 83.9574 51.1177 O 17 N 24.0493 84.4092 51.2453 N 18 C 25.3218 84.4626 50.5643 C 19 C 23.8181 85.4151 52.2576 C 20 O 28.0022 78.4068 51.8753 O 21 C 22.5134 80.7766 45.5214 C 22 C 22.0001 81.5164 46.6317 C 23 C 21.8722 80.8033 44.2638 C 24 C 20.7169 81.5773 44.0764 C 25 C 20.2073 82.3283 45.1433 C 26 C 20.8185 82.2759 46.4031 C 27 H 25.3308 79.6046 46.8478 H 28 H 24.0694 79.5033 44.8613 H 29 H 25.3418 82.1338 48.7607 H 30 H 21.4643 82.8740 48.9589 H 31 H 21.5612 81.2478 49.6138 H 32 H 23.6767 80.5916 50.7313 H 33 H 24.8411 81.8073 51.1792 H 34 H 29.6953 78.8019 49.9519 H 35 H 29.2731 80.0018 47.8929 H 36 H 27.1297 80.9675 47.4757 H 37 H 25.7623 79.4936 51.1908 H 38 H 26.0535 83.8297 51.0777 H 39 H 25.7237 85.4808 50.5490 H 40 H 25.2573 84.1664 49.5054 H 41 H 23.1338 86.1790 51.8868 H 42 H 24.7396 85.9198 52.5863 H 43 H 23.3772 84.9448 53.1388 H 44 H 27.2473 77.7894 52.0188 H 45 H 22.2633 80.3120 43.4510 H 46 H 20.2514 81.6007 43.1662 H 47 H 19.3998 82.9288 44.9952 H 48 H 20.3984 82.8515 47.1243 H @BOND 1 1 2 2 2 1 3 1 3 2 21 1 4 3 4 2 5 3 5 1 6 4 6 1 7 4 22 1 8 5 7 1 9 5 9 1 10 6 8 1 11 7 8 1 12 8 15 am 13 9 12 2 14 9 13 1 15 10 11 2 16 10 14 1 17 11 12 1 18 13 14 2 19 14 20 1 20 15 16 2 21 15 17 am 22 17 18 1 23 17 19 1 24 21 22 2 25 21 23 1 26 22 26 1 27 23 24 2 28 24 25 1 29 25 26 2 30 1 27 1 31 2 28 1 32 5 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 7 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 18 38 1 42 18 39 1 43 18 40 1 44 19 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 26 48 1 @PROPERTY_DATA Total_Score | 6.6393 Crash | -2.6098 Polar | 0.9841 FragIndex | 1 FragRMSD | 0.958