@MOLECULE BindingDB_50031459 49 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.2492 2.5189 -11.7353 C 2 C 7.6259 2.4630 -11.0433 C 3 C 8.1376 3.9061 -10.8358 C 4 C 7.1475 4.8789 -10.3417 C 5 C 5.8060 4.6077 -10.3084 C 6 C 5.2105 3.3603 -10.8968 C 7 C 7.7519 6.1612 -9.9388 C 8 C 4.6309 2.4603 -9.7469 C 9 C 4.0351 3.7002 -11.8843 C 10 C 4.9417 5.5029 -9.7341 C 11 C 4.8818 5.7361 -8.4089 C 12 C 4.0675 6.6469 -7.7975 C 13 C 4.6101 7.4984 -6.8930 C 14 C 3.9087 8.1519 -5.9240 C 15 C 4.3299 9.2634 -5.2771 C 16 C 3.7238 9.7677 -4.1484 C 17 C 2.6154 6.5858 -8.0115 C 18 C 3.6319 11.0908 -3.8685 C 19 C 3.2183 8.8135 -3.1434 C 20 C 4.0499 12.1866 -4.6065 C 21 O 3.5547 13.4034 -4.2852 O 22 O 4.8652 12.1185 -5.6837 O 23 H 6.3999 2.9779 -12.7206 H 24 H 5.8894 1.4992 -11.9139 H 25 H 7.5481 1.9517 -10.0785 H 26 H 8.3391 1.9028 -11.6609 H 27 H 8.9759 3.8433 -10.1338 H 28 H 8.5332 4.2713 -11.7896 H 29 H 8.4293 6.0001 -9.0921 H 30 H 7.0426 6.9373 -9.6541 H 31 H 8.3245 6.5722 -10.7712 H 32 H 4.2422 1.5151 -10.1391 H 33 H 3.8122 2.9573 -9.2248 H 34 H 5.4038 2.2165 -9.0137 H 35 H 4.3866 4.3373 -12.7002 H 36 H 3.2244 4.2254 -11.3785 H 37 H 3.6206 2.7915 -12.3259 H 38 H 4.3750 6.0199 -10.3584 H 39 H 5.5003 5.2312 -7.8173 H 40 H 5.6063 7.5550 -6.8279 H 41 H 3.0669 7.7177 -5.6088 H 42 H 5.1879 9.6874 -5.5709 H 43 H 2.3206 5.9762 -8.8649 H 44 H 2.2208 7.5879 -8.2006 H 45 H 2.1246 6.1715 -7.1280 H 46 H 3.1994 11.3397 -3.0108 H 47 H 2.3103 8.3290 -3.5066 H 48 H 2.9694 9.2652 -2.1827 H 49 H 3.9684 8.0442 -2.9481 H @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 2 6 4 7 1 7 5 6 1 8 5 10 1 9 6 8 1 10 6 9 1 11 10 11 2 12 11 12 1 13 12 13 2 14 12 17 1 15 13 14 1 16 14 15 2 17 15 16 1 18 16 18 2 19 16 19 1 20 18 20 1 21 20 21 1 22 20 22 2 23 1 23 1 24 1 24 1 25 2 25 1 26 2 26 1 27 3 27 1 28 3 28 1 29 7 29 1 30 7 30 1 31 7 31 1 32 8 32 1 33 8 33 1 34 8 34 1 35 9 35 1 36 9 36 1 37 9 37 1 38 10 38 1 39 11 39 1 40 13 40 1 41 14 41 1 42 15 42 1 43 17 43 1 44 17 44 1 45 17 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 19 49 1 @PROPERTY_DATA Total_Score | 8.2303 Crash | -1.2530 Polar | 2.9000 FragIndex | 1 FragRMSD | 1.248 @MOLECULE BindingDB_50031460 52 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.0797 4.9902 -8.8831 C 2 C 5.1436 3.8420 -9.6652 C 3 C 3.9634 5.7641 -8.8903 C 4 C 6.2017 3.7105 -10.5223 C 5 C 3.9249 10.8617 -4.4588 C 6 C 3.6525 12.0202 -3.7536 C 7 C 3.6549 6.8125 -8.0679 C 8 C 4.1040 9.1317 -7.4528 C 9 C 3.3128 10.4350 -5.5941 C 10 C 4.3804 7.9619 -8.0973 C 11 C 3.7223 9.2538 -6.1668 C 12 O 3.5068 13.2258 -4.3529 O 13 C 4.1850 2.7531 -9.2923 C 14 C 6.3247 5.3501 -8.1961 C 15 O 3.8194 12.0334 -2.4121 O 16 C 7.3899 4.5875 -10.3910 C 17 C 6.3262 2.6669 -11.5561 C 18 C 7.3369 5.7065 -9.3072 C 19 C 2.4261 6.6981 -7.2760 C 20 C 2.1545 11.1359 -6.1710 C 21 C 3.4498 2.0187 -10.4520 C 22 C 4.8087 1.7601 -8.2675 C 23 C 6.0676 3.2122 -12.9813 C 24 H 3.2238 5.5007 -9.5127 H 25 H 4.6129 10.2686 -4.0457 H 26 H 4.1901 9.9598 -8.0066 H 27 H 5.1440 8.0125 -8.7355 H 28 H 3.7456 8.4386 -5.5907 H 29 H 3.3464 3.1883 -8.7324 H 30 H 6.2337 6.1810 -7.5019 H 31 H 6.6875 4.4956 -7.6145 H 32 H 8.2428 3.9483 -10.1414 H 33 H 7.6068 5.0486 -11.3545 H 34 H 7.3329 2.2457 -11.5731 H 35 H 5.6830 1.8109 -11.3675 H 36 H 7.0400 6.6454 -9.7818 H 37 H 8.3255 5.8575 -8.8680 H 38 H 1.8493 5.7981 -7.5012 H 39 H 1.7710 7.5572 -7.4583 H 40 H 2.6702 6.6659 -6.2106 H 41 H 1.4079 11.3409 -5.3962 H 42 H 1.6530 10.5614 -6.9583 H 43 H 2.4875 12.0782 -6.6088 H 44 H 3.0910 2.7398 -11.1925 H 45 H 2.5763 1.4749 -10.0597 H 46 H 4.0801 1.2866 -10.9507 H 47 H 5.5951 1.1527 -8.7263 H 48 H 4.0399 1.0811 -7.8759 H 49 H 5.2379 2.3060 -7.4205 H 50 H 5.1048 3.7126 -13.0509 H 51 H 6.0793 2.3961 -13.7074 H 52 H 6.8453 3.9258 -13.2621 H @BOND 1 1 2 1 2 1 3 2 3 1 14 1 4 2 4 2 5 2 13 1 6 3 7 1 7 4 16 1 8 4 17 1 9 5 6 1 10 5 9 2 11 6 12 2 12 6 15 1 13 7 10 2 14 7 19 1 15 8 10 1 16 8 11 2 17 9 11 1 18 9 20 1 19 13 21 1 20 13 22 1 21 14 18 1 22 16 18 1 23 17 23 1 24 3 24 1 25 5 25 1 26 8 26 1 27 10 27 1 28 11 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 20 43 1 44 21 44 1 45 21 45 1 46 21 46 1 47 22 47 1 48 22 48 1 49 22 49 1 50 23 50 1 51 23 51 1 52 23 52 1 @PROPERTY_DATA Total_Score | 7.9719 Crash | -1.7189 Polar | 2.5202 FragIndex | 1 FragRMSD | 1.236 @MOLECULE BindingDB_50035477 49 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.3943 5.2978 -9.3055 C 2 C 5.8157 4.3942 -10.2737 C 3 C 4.3053 6.0795 -9.5081 C 4 C 7.1060 4.4783 -10.7209 C 5 C 4.3838 11.2340 -5.0105 C 6 C 3.9189 12.0970 -4.0265 C 7 C 3.7329 6.9366 -8.6093 C 8 C 3.7525 9.1259 -7.6242 C 9 C 3.7678 10.1187 -5.4685 C 10 C 4.2113 8.1925 -8.4893 C 11 C 4.3556 9.3654 -6.4389 C 12 O 3.5761 13.3579 -4.3645 O 13 C 4.9051 3.2760 -10.6604 C 14 C 6.3360 5.5221 -8.2049 C 15 O 3.9190 11.7945 -2.7105 O 16 C 8.0968 5.3563 -10.0633 C 17 C 7.6470 3.6440 -11.7997 C 18 C 7.5837 6.1799 -8.8481 C 19 C 2.5747 6.4114 -7.8829 C 20 C 2.4388 9.7015 -5.0280 C 21 C 3.9350 2.7814 -9.5423 C 22 C 4.1114 3.5553 -11.9672 C 23 H 3.8110 5.9893 -10.3639 H 24 H 5.2310 11.5113 -5.4532 H 25 H 2.9315 9.6324 -7.8794 H 26 H 4.9616 8.4780 -9.0806 H 27 H 5.1874 8.8660 -6.1940 H 28 H 5.5080 2.3848 -10.8572 H 29 H 5.9556 6.1632 -7.4046 H 30 H 6.6130 4.5691 -7.7412 H 31 H 8.9222 4.7285 -9.7054 H 32 H 8.5052 6.0522 -10.8022 H 33 H 7.7013 2.5953 -11.4834 H 34 H 8.6620 3.9386 -12.0856 H 35 H 7.0309 3.7268 -12.6890 H 36 H 7.3116 7.1845 -9.1903 H 37 H 8.3729 6.2860 -8.1034 H 38 H 1.8512 5.9836 -8.5839 H 39 H 2.0495 7.1695 -7.2998 H 40 H 2.8987 5.6256 -7.2066 H 41 H 2.4520 9.4645 -3.9638 H 42 H 2.0725 8.8109 -5.5485 H 43 H 1.7209 10.5066 -5.2237 H 44 H 4.4933 2.5680 -8.6275 H 45 H 3.4276 1.8642 -9.8570 H 46 H 3.1714 3.5294 -9.3139 H 47 H 3.3087 4.2747 -11.7982 H 48 H 3.6547 2.6315 -12.3366 H 49 H 4.7457 3.9489 -12.7601 H @BOND 1 1 2 1 2 1 3 2 3 1 14 1 4 2 4 2 5 2 13 1 6 3 7 1 7 4 16 1 8 4 17 1 9 5 6 1 10 5 9 2 11 6 12 2 12 6 15 1 13 7 10 2 14 7 19 1 15 8 10 1 16 8 11 2 17 9 11 1 18 9 20 1 19 13 21 1 20 13 22 1 21 14 18 1 22 16 18 1 23 3 23 1 24 5 24 1 25 8 25 1 26 10 26 1 27 11 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 20 43 1 44 21 44 1 45 21 45 1 46 21 46 1 47 22 47 1 48 22 48 1 49 22 49 1 @PROPERTY_DATA Total_Score | 8.2818 Crash | -2.0588 Polar | 2.5926 FragIndex | 1 FragRMSD | 1.496 @MOLECULE BindingDB_50053093 37 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 4.0021 10.9923 -4.2621 C 2 C 5.4167 6.2314 -8.8813 C 3 C 3.4671 12.1094 -3.6470 C 4 C 5.3909 5.2245 -9.7941 C 5 C 4.0811 8.2311 -6.1733 C 6 C 3.6163 10.4602 -5.4457 C 7 C 4.4301 6.7526 -8.0577 C 8 C 4.4166 9.5274 -6.0304 C 9 C 4.8322 7.3927 -6.9296 C 10 C 6.5785 4.8316 -10.3932 C 11 O 3.4242 13.2997 -4.2804 O 12 C 6.7420 3.6554 -11.0269 C 13 O 3.3799 12.1427 -2.3021 O 14 C 4.1589 4.4923 -10.1402 C 15 C 3.0285 6.7627 -8.4971 C 16 C 2.4005 10.8657 -6.1568 C 17 C 5.6733 2.6772 -11.1086 C 18 C 4.3084 3.3971 -11.2382 C 19 H 4.7383 10.5467 -3.7661 H 20 H 6.3012 6.6822 -8.7758 H 21 H 3.2311 7.8866 -5.7816 H 22 H 5.2717 9.8608 -6.4255 H 23 H 5.7956 7.3527 -6.6726 H 24 H 7.3623 5.4476 -10.3905 H 25 H 7.6118 3.4556 -11.4686 H 26 H 3.7698 4.0180 -9.2348 H 27 H 3.4136 5.1985 -10.5138 H 28 H 2.9634 7.0189 -9.5579 H 29 H 2.3985 7.4811 -7.9710 H 30 H 2.5888 5.7750 -8.3352 H 31 H 1.5366 10.7749 -5.4927 H 32 H 2.2007 10.2535 -7.0422 H 33 H 2.4843 11.8993 -6.4948 H 34 H 5.8288 2.0167 -11.9662 H 35 H 5.6815 2.0704 -10.1996 H 36 H 3.4922 2.6740 -11.1615 H 37 H 4.2495 3.8648 -12.2268 H @BOND 1 1 3 1 2 1 6 2 3 2 4 2 4 2 7 1 5 3 11 2 6 3 13 1 7 4 10 1 8 4 14 1 9 5 8 2 10 5 9 1 11 6 8 1 12 6 16 1 13 7 9 2 14 7 15 1 15 10 12 2 16 12 17 1 17 14 18 1 18 17 18 1 19 1 19 1 20 2 20 1 21 5 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 12 25 1 26 14 26 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 18 37 1 @PROPERTY_DATA Total_Score | 5.6149 Crash | -0.5703 Polar | 2.8409 FragIndex | 1 FragRMSD | 0.793 @MOLECULE BindingDB_50053094 43 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.6385 4.4424 -10.0332 C 2 C 5.2470 3.4335 -10.9246 C 3 C 4.7842 4.8736 -9.0655 C 4 C 6.1018 2.4208 -11.2615 C 5 C 2.6015 10.5046 -6.1249 C 6 C 2.2700 11.5704 -5.3180 C 7 C 4.9309 5.9078 -8.1652 C 8 C 3.8372 7.8471 -7.2414 C 9 C 3.8447 10.0985 -6.5049 C 10 C 3.9902 6.8941 -8.1956 C 11 C 3.9629 9.1636 -7.4834 C 12 O 3.0185 12.6961 -5.2400 O 13 O 1.0061 11.6517 -4.8260 O 14 C 7.0467 4.8801 -10.1252 C 15 C 3.9288 3.5296 -11.5637 C 16 C 7.5343 2.4811 -10.9153 C 17 C 5.6926 1.2686 -12.0731 C 18 C 7.9685 3.6378 -9.9810 C 19 C 5.9335 5.8021 -7.1056 C 20 C 5.0831 10.5537 -5.8843 C 21 H 3.9160 4.3810 -8.9707 H 22 H 1.8225 9.9710 -6.4659 H 23 H 3.6032 7.5455 -6.3203 H 24 H 3.3498 6.9569 -8.9652 H 25 H 4.2198 9.4778 -8.4005 H 26 H 7.2268 5.3677 -11.0980 H 27 H 7.3547 5.5713 -9.3414 H 28 H 3.3151 2.6738 -11.2722 H 29 H 4.0480 3.5409 -12.6505 H 30 H 3.3880 4.4456 -11.3005 H 31 H 7.8271 1.5433 -10.4427 H 32 H 8.0898 2.5714 -11.8537 H 33 H 4.8203 0.7787 -11.6333 H 34 H 6.4727 0.5094 -12.1439 H 35 H 5.4465 1.5840 -13.0908 H 36 H 9.0055 3.9231 -10.1843 H 37 H 7.9119 3.2914 -8.9374 H 38 H 6.0239 4.7559 -6.7696 H 39 H 5.7332 6.4346 -6.2105 H 40 H 6.8889 6.1672 -7.5458 H 41 H 5.3531 11.5343 -6.2691 H 42 H 5.9175 9.8750 -6.0827 H 43 H 4.9671 10.6046 -4.8022 H @BOND 1 1 2 1 2 1 3 2 3 1 14 1 4 2 4 2 5 2 15 1 6 3 7 1 7 4 16 1 8 4 17 1 9 5 6 1 10 5 9 2 11 6 12 2 12 6 13 1 13 7 10 2 14 7 19 1 15 8 10 1 16 8 11 2 17 9 11 1 18 9 20 1 19 14 18 1 20 16 18 1 21 3 21 1 22 5 22 1 23 8 23 1 24 10 24 1 25 11 25 1 26 14 26 1 27 14 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 18 37 1 38 19 38 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 20 43 1 @PROPERTY_DATA Total_Score | 5.6991 Crash | -1.4089 Polar | 1.6105 FragIndex | 1 FragRMSD | 1.016