@MOLECULE BindingDB_13465 60 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 16.5859 -3.7806 -4.2803 C 2 C 16.6721 -2.3664 -4.3032 C 3 C 16.7188 -1.6277 -3.1139 C 4 C 16.6528 -2.2694 -1.8562 C 5 C 16.4648 -3.6744 -1.8310 C 6 C 16.4552 -4.4193 -3.0209 C 7 C 16.6186 -4.5439 -5.5558 C 8 C 17.8804 -4.2631 -6.4351 C 9 C 19.1028 -4.8344 -5.8746 C 10 O 19.9646 -4.1155 -5.3897 O 11 N 19.3206 -6.1278 -5.8486 N 12 N 17.6637 -4.7987 -7.7523 N 13 C 17.9091 -4.2154 -8.9186 C 14 O 18.4920 -3.1283 -8.9526 O 15 C 17.5807 -4.9169 -10.1613 C 16 C 18.5438 -6.1238 -10.4101 C 17 C 18.0518 -7.1297 -11.3929 C 18 C 17.0598 -9.0260 -13.2757 C 19 C 18.0155 -8.0692 -13.6692 C 20 C 18.5119 -7.1457 -12.7383 C 21 C 17.1091 -8.1157 -11.0069 C 22 C 16.6237 -9.0610 -11.9342 C 23 N 17.6341 -4.0161 -11.2864 N 24 C 16.7626 -3.8983 -12.2779 C 25 O 15.7309 -4.5580 -12.3215 O 26 C 17.0211 -2.9372 -13.3219 C 27 C 16.7702 -1.4592 -0.6148 C 28 C 17.0891 -1.6446 1.7695 C 29 C 17.6862 -2.0215 0.5089 C 30 O 17.6627 -1.7628 2.8372 O 31 N 15.8689 -1.1573 1.7202 N 32 S 15.1935 -1.1334 0.1900 S 33 O 14.6962 0.3491 -0.0938 O 34 O 14.1109 -2.3008 0.1227 O 35 H 16.7280 -1.8669 -5.1923 H 36 H 16.8153 -0.6090 -3.1780 H 37 H 16.3615 -4.1659 -0.9382 H 38 H 16.3623 -5.4375 -2.9668 H 39 H 16.5411 -5.6203 -5.3710 H 40 H 15.7262 -4.2713 -6.1236 H 41 H 18.0084 -3.1793 -6.5006 H 42 H 20.1445 -6.4753 -5.4670 H 43 H 18.6724 -6.7445 -6.2230 H 44 H 17.2632 -5.6817 -7.7812 H 45 H 16.5643 -5.3125 -10.0411 H 46 H 19.5100 -5.7556 -10.7723 H 47 H 18.7469 -6.6176 -9.4612 H 48 H 16.6994 -9.6932 -13.9535 H 49 H 18.3549 -8.0449 -14.6327 H 50 H 19.2185 -6.4666 -13.0575 H 51 H 16.7682 -8.1652 -10.0383 H 52 H 15.9565 -9.7713 -11.6324 H 53 H 18.3966 -3.4175 -11.3108 H 54 H 17.1262 -1.9390 -12.8810 H 55 H 16.2034 -2.9022 -14.0475 H 56 H 17.9463 -3.1931 -13.8468 H 57 H 17.1647 -0.4709 -0.8620 H 58 H 17.7826 -3.1090 0.4737 H 59 H 18.6830 -1.5838 0.4275 H 60 H 15.3924 -0.8642 2.5114 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 27 1 8 5 6 1 9 8 7 1 10 8 9 1 11 8 12 1 12 9 10 2 13 9 11 am 14 12 13 am 15 13 14 2 16 13 15 1 17 15 16 1 18 15 23 1 19 16 17 1 20 17 20 1 21 17 21 2 22 18 19 1 23 18 22 2 24 19 20 2 25 21 22 1 26 23 24 am 27 24 25 2 28 24 26 1 29 27 29 1 30 27 32 1 31 28 29 1 32 28 30 2 33 28 31 1 34 31 32 1 35 32 33 2 36 32 34 2 37 2 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 7 40 1 43 8 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 15 45 1 48 16 46 1 49 16 47 1 50 18 48 1 51 19 49 1 52 20 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 26 54 1 57 26 55 1 58 26 56 1 59 27 57 1 60 29 58 1 61 29 59 1 62 31 60 1 @PROPERTY_DATA Total_Score | 13.7095 Crash | -2.2581 Polar | 8.3108 FragIndex | 1 FragRMSD | 0.167 @MOLECULE BindingDB_13488 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 16.6518 -3.7311 -4.3004 C 2 C 16.7070 -2.3547 -3.9830 C 3 C 16.6768 -1.9224 -2.6423 C 4 C 16.5961 -2.8532 -1.5805 C 5 C 16.6329 -4.2287 -1.9079 C 6 C 16.6483 -4.6642 -3.2423 C 7 C 16.3820 -2.4805 -0.1502 C 8 C 17.1430 -1.4127 1.8314 C 9 C 17.6433 -2.0500 0.6324 C 10 N 15.8921 -1.0234 1.7940 N 11 O 15.1815 0.2395 -0.2754 O 12 O 17.7911 -1.3327 2.8648 O 13 C 16.5617 -4.1882 -5.7151 C 14 C 17.9265 -4.1926 -6.4619 C 15 C 18.9757 -4.8464 -5.6474 C 16 C 20.1705 -6.3866 -4.6949 C 17 C 20.6469 -5.1339 -4.3120 C 18 C 21.8693 -7.4596 -3.3471 C 19 C 20.7678 -7.5678 -4.2231 C 20 C 21.7414 -5.0123 -3.4387 C 21 C 22.3537 -6.1895 -2.9572 C 22 N 19.8979 -4.1953 -4.9088 N 23 N 19.1385 -6.1782 -5.5179 N 24 N 17.7757 -4.8807 -7.7110 N 25 S 15.1528 -1.2411 0.3049 S 26 O 13.7602 -1.9419 0.6178 O 27 C 18.0994 -4.4283 -8.9136 C 28 O 18.5668 -3.3071 -9.0768 O 29 C 17.8616 -5.2820 -10.0551 C 30 H 16.7219 -1.6567 -4.7299 H 31 H 16.6586 -0.9206 -2.4590 H 32 H 16.5939 -4.9317 -1.1695 H 33 H 16.6330 -5.6687 -3.4353 H 34 H 15.9946 -3.3787 0.3453 H 35 H 18.2539 -2.9232 0.8795 H 36 H 18.2406 -1.3352 0.0601 H 37 H 15.4361 -0.6459 2.5632 H 38 H 16.1264 -5.1927 -5.7699 H 39 H 15.8633 -3.5296 -6.2386 H 40 H 18.2077 -3.1538 -6.6654 H 41 H 22.3197 -8.3062 -2.9933 H 42 H 20.4120 -8.4822 -4.5096 H 43 H 22.0866 -4.0912 -3.1607 H 44 H 23.1524 -6.1218 -2.3225 H 45 H 18.5999 -6.8632 -5.9491 H 46 H 17.3913 -5.7698 -7.6751 H 47 H 18.4233 -6.2118 -9.9431 H 48 H 18.1707 -4.8028 -10.9860 H 49 H 16.7974 -5.5182 -10.1243 H @BOND 1 1 2 1 2 1 6 2 3 1 13 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 9 1 10 7 25 1 11 8 9 1 12 8 10 1 13 8 12 2 14 10 25 1 15 11 25 2 16 14 13 1 17 14 15 1 18 14 24 1 19 15 22 2 20 15 23 1 21 16 17 2 22 16 19 1 23 16 23 1 24 17 20 1 25 17 22 1 26 18 19 2 27 18 21 1 28 20 21 2 29 24 27 am 30 25 26 2 31 27 28 2 32 27 29 1 33 2 30 1 34 3 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 23 45 1 49 24 46 1 50 29 47 1 51 29 48 1 52 29 49 1 @PROPERTY_DATA Total_Score | 8.9989 Crash | -2.3745 Polar | 6.6234 FragIndex | 1 FragRMSD | 0.441 @MOLECULE BindingDB_13489 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 17.0722 -3.1854 -4.5138 C 2 C 16.1839 -4.0015 -3.7802 C 3 C 16.0043 -3.8149 -2.3995 C 4 C 16.6951 -2.7974 -1.7012 C 5 C 17.5511 -1.9502 -2.4463 C 6 C 17.7419 -2.1475 -3.8292 C 7 C 16.4562 -2.6134 -0.2364 C 8 C 17.0666 -1.5317 1.8107 C 9 C 17.6498 -2.2295 0.6814 C 10 N 15.8420 -1.0860 1.6611 N 11 O 15.3084 -0.0976 -0.7892 O 12 O 17.6679 -1.3662 2.8628 O 13 C 17.2630 -3.4394 -5.9699 C 14 C 18.5190 -4.2848 -6.3629 C 15 C 18.9681 -5.2043 -5.2931 C 16 C 19.0452 -6.9029 -3.9385 C 17 C 19.9591 -5.9381 -3.5183 C 18 C 19.6345 -8.3029 -2.0555 C 19 C 18.8713 -8.1021 -3.2256 C 20 C 20.7351 -6.1334 -2.3635 C 21 C 20.5603 -7.3254 -1.6250 C 22 N 19.9065 -4.9027 -4.3687 N 23 N 18.4579 -6.4216 -5.0357 N 24 N 18.2411 -5.0422 -7.5612 N 25 S 15.1921 -1.3868 0.1451 S 26 O 13.8013 -2.1588 0.2160 O 27 C 18.5771 -4.7238 -8.8056 C 28 O 19.1250 -3.6518 -9.0490 O 29 C 18.2423 -5.6247 -9.9109 C 30 C 16.8762 -5.2890 -10.5548 C 31 F 19.2103 -5.5806 -10.8881 F 32 F 18.2189 -6.9304 -9.4746 F 33 H 15.6760 -4.7632 -4.2462 H 34 H 15.3432 -4.4167 -1.9128 H 35 H 18.0367 -1.1768 -1.9909 H 36 H 18.3868 -1.5334 -4.3353 H 37 H 16.0549 -3.5488 0.1723 H 38 H 18.1743 -3.1320 1.0147 H 39 H 18.3705 -1.5633 0.1962 H 40 H 15.3374 -0.6718 2.3788 H 41 H 16.3648 -3.9312 -6.3574 H 42 H 17.3284 -2.4784 -6.4892 H 43 H 19.3473 -3.5854 -6.5387 H 44 H 19.5049 -9.1555 -1.5003 H 45 H 18.2046 -8.8077 -3.5426 H 46 H 21.4107 -5.4284 -2.0688 H 47 H 21.0941 -7.4689 -0.7663 H 48 H 17.7719 -6.8714 -5.5470 H 49 H 17.7308 -5.8567 -7.4432 H 50 H 16.0720 -5.3895 -9.8277 H 51 H 16.6815 -5.9756 -11.3789 H 52 H 16.8686 -4.2694 -10.9503 H @BOND 1 1 2 1 2 1 6 2 3 1 13 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 9 1 10 7 25 1 11 8 9 1 12 8 10 1 13 8 12 2 14 10 25 1 15 11 25 2 16 14 13 1 17 14 15 1 18 14 24 1 19 15 22 2 20 15 23 1 21 16 17 2 22 16 19 1 23 16 23 1 24 17 20 1 25 17 22 1 26 18 19 2 27 18 21 1 28 20 21 2 29 24 27 am 30 25 26 2 31 27 28 2 32 27 29 1 33 29 30 1 34 29 31 1 35 29 32 1 36 2 33 1 37 3 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 23 48 1 52 24 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @PROPERTY_DATA Total_Score | 8.9346 Crash | -2.2729 Polar | 5.3090 FragIndex | 1 FragRMSD | 0.825 @MOLECULE BindingDB_13491 55 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C 16.8734 -3.2747 -4.4768 C 2 C 17.3265 -2.0590 -3.9206 C 3 C 17.2095 -1.8165 -2.5350 C 4 C 16.6439 -2.7932 -1.6786 C 5 C 16.2093 -4.0113 -2.2456 C 6 C 16.3099 -4.2485 -3.6214 C 7 C 16.4566 -2.5765 -0.2160 C 8 C 17.1416 -1.5188 1.8015 C 9 C 17.6891 -2.2158 0.6500 C 10 N 15.9108 -1.0708 1.6990 N 11 O 13.8303 -2.1182 0.2574 O 12 O 17.7513 -1.4064 2.8561 O 13 C 17.0364 -3.5787 -5.9235 C 14 C 18.3898 -4.2695 -6.2984 C 15 C 18.9001 -5.1797 -5.2553 C 16 C 19.0397 -6.8743 -3.8985 C 17 C 19.9437 -5.8930 -3.5020 C 18 C 19.7089 -8.2752 -2.0459 C 19 C 18.9044 -8.0773 -3.1866 C 20 C 20.7597 -6.0823 -2.3725 C 21 C 20.6332 -7.2834 -1.6425 C 22 N 19.8436 -4.8562 -4.3496 N 23 N 18.4108 -6.4046 -4.9811 N 24 N 18.2042 -5.0278 -7.5036 N 25 S 15.2172 -1.3391 0.1977 S 26 O 15.3366 -0.0568 -0.7402 O 27 C 18.5095 -4.6526 -8.7421 C 28 O 18.9807 -3.5441 -8.9717 O 29 C 18.2136 -5.5505 -9.8556 C 30 C 16.9281 -5.1131 -10.6033 C 31 C 19.4324 -5.6630 -10.8169 C 32 H 17.7451 -1.3431 -4.5180 H 33 H 17.5423 -0.9262 -2.1620 H 34 H 15.7890 -4.7295 -1.6600 H 35 H 15.9892 -5.1474 -3.9937 H 36 H 16.0518 -3.4947 0.2287 H 37 H 18.2069 -3.1385 0.9613 H 38 H 18.4000 -1.5586 0.1258 H 39 H 15.4487 -0.6299 2.4321 H 40 H 16.1962 -4.1988 -6.2800 H 41 H 16.9716 -2.6378 -6.4872 H 42 H 19.1424 -3.4795 -6.4473 H 43 H 19.6120 -9.1350 -1.4998 H 44 H 18.2248 -8.7810 -3.4771 H 45 H 21.4245 -5.3656 -2.0863 H 46 H 21.2013 -7.4331 -0.8056 H 47 H 17.7423 -6.8727 -5.4974 H 48 H 17.7100 -5.8629 -7.4128 H 49 H 18.0263 -6.5630 -9.4723 H 50 H 16.0819 -5.0764 -9.9131 H 51 H 16.6871 -5.8348 -11.3853 H 52 H 17.0507 -4.1273 -11.0593 H 53 H 19.6562 -4.6990 -11.2743 H 54 H 19.2181 -6.3813 -11.6056 H 55 H 20.3147 -6.0044 -10.2753 H @BOND 1 1 2 1 2 1 6 2 3 1 13 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 9 1 10 7 25 1 11 8 9 1 12 8 10 1 13 8 12 2 14 10 25 1 15 11 25 2 16 14 13 1 17 14 15 1 18 14 24 1 19 15 22 2 20 15 23 1 21 16 17 2 22 16 19 1 23 16 23 1 24 17 20 1 25 17 22 1 26 18 19 2 27 18 21 1 28 20 21 2 29 24 27 am 30 25 26 2 31 27 28 2 32 27 29 1 33 29 30 1 34 29 31 1 35 2 32 1 36 3 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 9 38 1 42 10 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 23 47 1 51 24 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 31 55 1 @PROPERTY_DATA Total_Score | 8.8216 Crash | -2.5242 Polar | 5.3282 FragIndex | 1 FragRMSD | 0.655 @MOLECULE BindingDB_13492 62 66 0 0 0 SMALL NO_CHARGES @ATOM 1 C 17.1356 -3.0366 -4.5173 C 2 C 17.7086 -1.9680 -3.7894 C 3 C 17.4925 -1.8382 -2.3998 C 4 C 16.6963 -2.7765 -1.6996 C 5 C 16.1062 -3.8297 -2.4358 C 6 C 16.3139 -3.9509 -3.8187 C 7 C 16.4392 -2.6609 -0.2313 C 8 C 17.1084 -1.6233 1.8286 C 9 C 17.6513 -2.3334 0.6890 C 10 N 15.9029 -1.1331 1.7039 N 11 O 15.2784 -0.1213 -0.7069 O 12 O 17.7364 -1.4826 2.8730 O 13 C 17.3587 -3.2027 -5.9783 C 14 C 18.5288 -4.1551 -6.4161 C 15 C 18.9343 -5.1224 -5.3753 C 16 C 18.9159 -6.8304 -4.0305 C 17 C 19.8617 -5.9087 -3.5859 C 18 C 19.4052 -8.2645 -2.1449 C 19 C 18.6701 -8.0212 -3.3239 C 20 C 20.6110 -6.1483 -2.4235 C 21 C 20.3712 -7.3356 -1.6964 C 22 N 19.8602 -4.8655 -4.4274 N 23 N 18.3799 -6.3312 -5.1469 N 24 N 18.1494 -4.8435 -7.6215 N 25 S 15.2024 -1.4266 0.2068 S 26 O 13.8055 -2.1752 0.3345 O 27 C 18.2659 -4.3792 -8.8622 C 28 O 18.8293 -3.3167 -9.1156 O 29 C 17.7086 -5.1455 -9.9698 C 30 C 18.7443 -6.1544 -10.5473 C 31 C 18.1405 -7.1069 -11.5174 C 32 C 17.0902 -9.0575 -13.2912 C 33 C 18.0260 -8.1107 -13.7533 C 34 C 18.5448 -7.1402 -12.8756 C 35 C 17.1835 -8.0533 -11.0730 C 36 C 16.6619 -9.0225 -11.9526 C 37 H 18.3070 -1.2864 -4.2584 H 38 H 17.9216 -1.0510 -1.9064 H 39 H 15.4941 -4.5093 -1.9701 H 40 H 15.8681 -4.7283 -4.3120 H 41 H 16.0250 -3.6112 0.1343 H 42 H 18.1322 -3.2616 1.0182 H 43 H 18.3977 -1.6999 0.1913 H 44 H 15.4248 -0.7128 2.4352 H 45 H 16.4188 -3.5531 -6.4044 H 46 H 17.5369 -2.2214 -6.4271 H 47 H 19.4071 -3.5321 -6.6068 H 48 H 19.2306 -9.1174 -1.6058 H 49 H 17.9637 -8.6825 -3.6493 H 50 H 21.3003 -5.4683 -2.1019 H 51 H 20.8928 -7.5171 -0.8359 H 52 H 17.6842 -6.7467 -5.6728 H 53 H 17.6650 -5.6824 -7.5127 H 54 H 16.8206 -5.6989 -9.6331 H 55 H 17.3925 -4.4637 -10.7708 H 56 H 19.5621 -5.5944 -11.0143 H 57 H 19.1888 -6.7456 -9.7370 H 58 H 16.7248 -9.7726 -13.9263 H 59 H 18.3365 -8.1386 -14.7271 H 60 H 19.2294 -6.4651 -13.2309 H 61 H 16.8730 -8.0419 -10.0988 H 62 H 15.9790 -9.7052 -11.6106 H @BOND 1 1 2 1 2 1 6 2 3 1 13 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 9 1 10 7 25 1 11 8 9 1 12 8 10 1 13 8 12 2 14 10 25 1 15 11 25 2 16 14 13 1 17 14 15 1 18 14 24 1 19 15 22 2 20 15 23 1 21 16 17 2 22 16 19 1 23 16 23 1 24 17 20 1 25 17 22 1 26 18 19 2 27 18 21 1 28 20 21 2 29 24 27 am 30 25 26 2 31 27 28 2 32 27 29 1 33 29 30 1 34 30 31 1 35 31 34 2 36 31 35 1 37 32 33 2 38 32 36 1 39 33 34 1 40 35 36 2 41 2 37 1 42 3 38 1 43 5 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 13 45 1 50 13 46 1 51 14 47 1 52 18 48 1 53 19 49 1 54 20 50 1 55 21 51 1 56 23 52 1 57 24 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 32 58 1 63 33 59 1 64 34 60 1 65 35 61 1 66 36 62 1 @PROPERTY_DATA Total_Score | 10.1481 Crash | -2.7210 Polar | 5.0914 FragIndex | 1 FragRMSD | 0.611 @MOLECULE BindingDB_13807 60 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 16.7254 -3.8352 -4.2775 C 2 C 16.6824 -2.4568 -3.9459 C 3 C 16.6413 -2.0370 -2.6048 C 4 C 16.5718 -2.9794 -1.5503 C 5 C 16.6286 -4.3541 -1.8845 C 6 C 16.7034 -4.7734 -3.2206 C 7 C 16.3777 -2.6004 -0.1193 C 8 C 17.0337 -1.3453 1.7910 C 9 C 17.6019 -2.0663 0.6626 C 10 O 15.1943 -0.0640 -0.7515 O 11 S 15.1182 -1.3497 0.1811 S 12 O 13.7124 -2.0629 0.3757 O 13 N 15.7872 -0.9604 1.6626 N 14 O 17.6191 -1.2003 2.8563 O 15 C 16.7002 -4.3169 -5.6895 C 16 C 18.0090 -4.1613 -6.5231 C 17 C 19.1777 -4.7430 -5.8655 C 18 O 20.0824 -4.0135 -5.4689 O 19 N 19.3242 -6.0462 -5.6963 N 20 N 17.7938 -4.7388 -7.8189 N 21 C 18.0234 -4.1815 -9.0050 C 22 O 18.5960 -3.0905 -9.0709 O 23 C 17.6723 -4.9254 -10.2108 C 24 C 18.6108 -6.1553 -10.3886 C 25 C 18.1092 -7.1104 -11.4160 C 26 C 17.0981 -8.9467 -13.3292 C 27 C 17.7825 -7.7947 -13.7540 C 28 C 18.2879 -6.8858 -12.8021 C 29 C 17.4018 -8.2664 -11.0107 C 30 C 16.9203 -9.1899 -11.9533 C 31 N 17.7389 -4.1017 -11.3870 N 32 C 17.0908 -3.1331 -13.4651 C 33 C 16.8343 -4.0141 -12.3526 C 34 O 15.8029 -4.6744 -12.3347 O 35 H 16.6659 -1.7466 -4.6870 H 36 H 16.6229 -1.0339 -2.4021 H 37 H 16.5977 -5.0725 -1.1515 H 38 H 16.7072 -5.7779 -3.4149 H 39 H 16.0260 -3.4706 0.4437 H 40 H 18.2372 -2.9004 0.9944 H 41 H 18.2065 -1.3843 0.0495 H 42 H 15.2818 -0.5287 2.3734 H 43 H 16.4138 -5.3758 -5.7105 H 44 H 15.8989 -3.7662 -6.1989 H 45 H 18.1608 -3.0891 -6.6747 H 46 H 20.1128 -6.3823 -5.2406 H 47 H 18.6428 -6.6698 -6.0140 H 48 H 17.3769 -5.6157 -7.8309 H 49 H 16.6456 -5.2850 -10.0614 H 50 H 19.6183 -5.8132 -10.6531 H 51 H 18.7061 -6.6939 -9.4452 H 52 H 16.7275 -9.6048 -14.0153 H 53 H 17.9363 -7.6248 -14.7559 H 54 H 18.7888 -6.0561 -13.1293 H 55 H 17.2303 -8.4341 -10.0180 H 56 H 16.4087 -10.0202 -11.6445 H 57 H 18.5331 -3.5536 -11.4860 H 58 H 17.2390 -2.1136 -13.0966 H 59 H 16.2661 -3.1275 -14.1792 H 60 H 17.9900 -3.4554 -13.9891 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 9 1 10 7 11 1 11 8 9 1 12 8 13 1 13 8 14 2 14 10 11 2 15 11 12 2 16 11 13 1 17 16 15 1 18 16 17 1 19 16 20 1 20 17 18 2 21 17 19 am 22 20 21 am 23 21 22 2 24 21 23 1 25 23 24 1 26 23 31 1 27 24 25 1 28 25 28 1 29 25 29 2 30 26 27 1 31 26 30 2 32 27 28 2 33 29 30 1 34 31 33 am 35 32 33 1 36 33 34 2 37 2 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 9 40 1 43 9 41 1 44 13 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 26 52 1 55 27 53 1 56 28 54 1 57 29 55 1 58 30 56 1 59 31 57 1 60 32 58 1 61 32 59 1 62 32 60 1 @PROPERTY_DATA Total_Score | 9.9776 Crash | -2.8598 Polar | 6.7009 FragIndex | 1 FragRMSD | 0.447 @MOLECULE BindingDB_13808 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C 16.5924 -3.8871 -4.2560 C 2 C 16.6428 -2.5085 -3.9375 C 3 C 16.6137 -2.0835 -2.5962 C 4 C 16.5470 -3.0221 -1.5393 C 5 C 16.5699 -4.3970 -1.8672 C 6 C 16.5830 -4.8267 -3.2029 C 7 C 16.3740 -2.6190 -0.1076 C 8 C 17.1157 -1.3386 1.7548 C 9 C 17.6309 -2.1178 0.6419 C 10 O 15.1887 -0.0559 -0.7628 O 11 S 15.1521 -1.3266 0.1950 S 12 O 13.7428 -2.0079 0.4527 O 13 N 15.8769 -0.9033 1.6473 N 14 O 17.7023 -1.2612 2.8259 O 15 C 16.5321 -4.3596 -5.6673 C 16 C 17.8313 -4.1243 -6.4966 C 17 C 19.0144 -4.7598 -5.9215 C 18 O 19.9571 -4.0795 -5.5337 O 19 N 19.1045 -6.0664 -5.7808 N 20 N 17.6135 -4.6711 -7.8051 N 21 C 17.9122 -4.1265 -8.9769 C 22 O 18.4304 -3.0126 -9.0397 O 23 C 17.6140 -4.8905 -10.1871 C 24 C 18.5856 -6.1130 -10.3259 C 25 C 18.1928 -7.1190 -11.3562 C 26 C 17.3743 -8.9805 -13.3504 C 27 C 18.4434 -8.0961 -13.6014 C 28 C 18.8561 -7.1798 -12.6091 C 29 C 17.1408 -8.0426 -11.1091 C 30 C 16.7359 -8.9643 -12.0984 C 31 N 17.7083 -4.0640 -11.3645 N 32 C 16.8675 -3.9819 -12.3926 C 33 O 15.8599 -4.6828 -12.3803 O 34 C 17.1056 -3.1194 -13.4748 C 35 C 18.3804 -1.3018 -14.5565 C 36 C 17.5495 -1.3599 -15.6858 C 37 C 16.4900 -2.2776 -15.7142 C 38 C 16.2705 -3.1420 -14.6250 C 39 C 18.1580 -2.1672 -13.4695 C 40 H 16.6386 -1.8114 -4.6846 H 41 H 16.6349 -1.0818 -2.4004 H 42 H 16.5388 -5.0995 -1.1290 H 43 H 16.5713 -5.8302 -3.3859 H 44 H 15.9995 -3.4707 0.4764 H 45 H 18.2310 -2.9676 0.9880 H 46 H 18.2507 -1.4780 0.0054 H 47 H 15.3827 -0.5065 2.3881 H 48 H 16.2858 -5.4243 -5.7130 H 49 H 15.7118 -3.8331 -6.1582 H 50 H 18.0024 -3.0415 -6.5510 H 51 H 19.9151 -6.4584 -5.4137 H 52 H 18.3806 -6.6449 -6.0864 H 53 H 17.2270 -5.5680 -7.8247 H 54 H 16.5995 -5.2792 -10.0745 H 55 H 19.5952 -5.7341 -10.5424 H 56 H 18.6540 -6.6439 -9.3771 H 57 H 17.0854 -9.6462 -14.0758 H 58 H 18.9396 -8.1296 -14.5024 H 59 H 19.6351 -6.5400 -12.8184 H 60 H 16.6654 -8.0605 -10.1999 H 61 H 15.9729 -9.6154 -11.9157 H 62 H 18.5147 -3.5308 -11.4327 H 63 H 19.1525 -0.6270 -14.5292 H 64 H 17.7059 -0.7257 -16.4725 H 65 H 15.8757 -2.3179 -16.5359 H 66 H 15.4907 -3.8052 -14.6973 H 67 H 18.7924 -2.0810 -12.6705 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 9 1 10 7 11 1 11 8 9 1 12 8 13 1 13 8 14 2 14 10 11 2 15 11 12 2 16 11 13 1 17 16 15 1 18 16 17 1 19 16 20 1 20 17 18 2 21 17 19 am 22 20 21 am 23 21 22 2 24 21 23 1 25 23 24 1 26 23 31 1 27 24 25 1 28 25 28 1 29 25 29 2 30 26 27 1 31 26 30 2 32 27 28 2 33 29 30 1 34 31 32 am 35 32 33 2 36 32 34 1 37 34 38 1 38 34 39 2 39 35 36 2 40 35 39 1 41 36 37 1 42 37 38 2 43 2 40 1 44 3 41 1 45 5 42 1 46 6 43 1 47 7 44 1 48 9 45 1 49 9 46 1 50 13 47 1 51 15 48 1 52 15 49 1 53 16 50 1 54 19 51 1 55 19 52 1 56 20 53 1 57 23 54 1 58 24 55 1 59 24 56 1 60 26 57 1 61 27 58 1 62 28 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 35 63 1 67 36 64 1 68 37 65 1 69 38 66 1 70 39 67 1 @PROPERTY_DATA Total_Score | 9.6823 Crash | -2.9264 Polar | 6.6357 FragIndex | 1 FragRMSD | 0.442 @MOLECULE BindingDB_13809 77 81 0 0 0 SMALL NO_CHARGES @ATOM 1 C 16.5314 -3.7848 -4.1795 C 2 C 16.6985 -2.3826 -4.0698 C 3 C 16.7235 -1.7527 -2.8116 C 4 C 16.5748 -2.5068 -1.6293 C 5 C 16.3813 -3.9045 -1.7325 C 6 C 16.3556 -4.5320 -2.9930 C 7 C 16.5501 -1.8787 -0.4006 C 8 C 17.1008 -1.4948 1.7342 C 9 C 17.4730 -2.0122 0.5587 C 10 O 14.8267 0.3146 -0.3024 O 11 S 15.1488 -1.1501 0.2299 S 12 O 13.9708 -2.2088 0.3915 O 13 N 15.8871 -0.9943 1.7248 N 14 O 17.7744 -1.5426 2.7548 O 15 C 16.4872 -4.4386 -5.5208 C 16 C 17.7131 -4.1425 -6.4425 C 17 C 18.9594 -4.6745 -5.9032 C 18 O 19.8493 -3.9262 -5.5252 O 19 N 19.1769 -5.9694 -5.8313 N 20 N 17.4761 -4.6975 -7.7497 N 21 C 17.8889 -4.2211 -8.9216 C 22 O 18.5914 -3.2153 -8.9659 O 23 C 17.5948 -4.9591 -10.1491 C 24 C 18.5888 -6.1439 -10.3467 C 25 C 18.1216 -7.1038 -11.3850 C 26 C 17.2049 -8.9549 -13.3243 C 27 C 18.1194 -7.9498 -13.6879 C 28 C 18.5811 -7.0317 -12.7233 C 29 C 17.1755 -8.0978 -11.0470 C 30 C 16.7324 -9.0304 -12.0014 C 31 N 17.6549 -4.1026 -11.3044 N 32 C 16.7517 -3.9911 -12.2731 C 33 O 15.7728 -4.7254 -12.3156 O 34 C 16.9335 -2.9754 -13.2934 C 35 C 16.8661 -1.5619 -12.8275 C 36 C 16.1571 -1.1779 -11.6657 C 37 C 16.0479 0.1792 -11.3005 C 38 C 16.6237 1.1985 -12.0985 C 39 C 17.3145 0.8122 -13.2723 C 40 C 17.4312 -0.5425 -13.6266 C 41 C 16.5068 2.5411 -11.7454 C 42 C 16.3436 4.7724 -11.9908 C 43 C 16.4138 3.5749 -12.5920 C 44 S 16.5558 3.1266 -10.1440 S 45 O 15.2297 2.7242 -9.3604 O 46 O 17.9766 2.7893 -9.5125 O 47 N 16.4454 4.7063 -10.6839 N 48 O 16.1271 5.8222 -12.5785 O 49 H 16.7947 -1.8066 -4.9092 H 50 H 16.8438 -0.7371 -2.7686 H 51 H 16.2247 -4.4722 -0.8950 H 52 H 16.1929 -5.5423 -3.0371 H 53 H 18.3365 -2.4865 0.4310 H 54 H 15.4425 -0.6311 2.5110 H 55 H 16.3766 -5.5222 -5.4164 H 56 H 15.5817 -4.0855 -6.0163 H 57 H 17.7992 -3.0549 -6.5373 H 58 H 20.0223 -6.3043 -5.4892 H 59 H 18.5038 -6.5951 -6.1484 H 60 H 16.9928 -5.5368 -7.7741 H 61 H 16.5838 -5.3679 -10.0392 H 62 H 19.5752 -5.7449 -10.6023 H 63 H 18.7018 -6.6941 -9.4056 H 64 H 16.8776 -9.6283 -14.0202 H 65 H 18.4483 -7.8864 -14.6544 H 66 H 19.2461 -6.3086 -13.0066 H 67 H 16.8054 -8.1518 -10.0961 H 68 H 16.0573 -9.7520 -11.7355 H 69 H 18.4425 -3.5387 -11.3769 H 70 H 17.9023 -3.1556 -13.7640 H 71 H 16.1775 -3.0822 -14.0733 H 72 H 15.7012 -1.8805 -11.0810 H 73 H 15.5028 0.4161 -10.4713 H 74 H 17.7524 1.5157 -13.8748 H 75 H 17.9343 -0.7845 -14.4863 H 76 H 16.3698 3.4698 -13.5811 H 77 H 16.3341 5.4616 -10.0876 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 9 2 10 7 11 1 11 8 9 1 12 8 13 1 13 8 14 2 14 10 11 2 15 11 12 2 16 11 13 1 17 16 15 1 18 16 17 1 19 16 20 1 20 17 18 2 21 17 19 am 22 20 21 am 23 21 22 2 24 21 23 1 25 23 24 1 26 23 31 1 27 24 25 1 28 25 28 1 29 25 29 2 30 26 27 1 31 26 30 2 32 27 28 2 33 29 30 1 34 31 32 am 35 32 33 2 36 32 34 1 37 34 35 1 38 35 36 2 39 35 40 1 40 36 37 1 41 37 38 2 42 38 39 1 43 38 41 1 44 39 40 2 45 41 43 2 46 41 44 1 47 42 43 1 48 42 47 1 49 42 48 2 50 44 45 2 51 44 46 2 52 44 47 1 53 2 49 1 54 3 50 1 55 5 51 1 56 6 52 1 57 9 53 1 58 13 54 1 59 15 55 1 60 15 56 1 61 16 57 1 62 19 58 1 63 19 59 1 64 20 60 1 65 23 61 1 66 24 62 1 67 24 63 1 68 26 64 1 69 27 65 1 70 28 66 1 71 29 67 1 72 30 68 1 73 31 69 1 74 34 70 1 75 34 71 1 76 36 72 1 77 37 73 1 78 39 74 1 79 40 75 1 80 43 76 1 81 47 77 1 @PROPERTY_DATA Total_Score | 14.6920 Crash | -2.1215 Polar | 9.6038 FragIndex | 1 FragRMSD | 0.270 @MOLECULE BindingDB_13811 58 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 16.4957 -3.7938 -4.2365 C 2 C 16.6677 -2.3907 -4.1462 C 3 C 16.7147 -1.7500 -2.8929 C 4 C 16.5916 -2.4978 -1.6992 C 5 C 16.4043 -3.8955 -1.7906 C 6 C 16.3424 -4.5347 -3.0389 C 7 C 16.5974 -1.8749 -0.4682 C 8 C 17.1246 -1.5985 1.7006 C 9 C 17.5104 -2.0633 0.5041 C 10 O 14.8485 0.2832 -0.3017 O 11 S 15.1931 -1.1817 0.1957 S 12 O 14.0296 -2.2661 0.3153 O 13 N 15.9287 -1.0739 1.6972 N 14 O 17.8116 -1.6837 2.7171 O 15 C 16.4773 -4.4726 -5.5585 C 16 C 17.7080 -4.1279 -6.4631 C 17 C 18.9638 -4.6605 -5.9347 C 18 O 19.8323 -3.8956 -5.5375 O 19 N 19.2033 -5.9492 -5.8862 N 20 N 17.4820 -4.6649 -7.7755 N 21 C 17.8564 -4.1475 -8.9335 C 22 O 18.4650 -3.0747 -8.9634 O 23 C 17.5502 -4.8736 -10.1625 C 24 C 18.5011 -6.0900 -10.3578 C 25 C 18.0087 -7.0518 -11.3853 C 26 C 17.0864 -8.9247 -13.3002 C 27 C 17.9394 -7.8778 -13.6945 C 28 C 18.4059 -6.9500 -12.7396 C 29 C 17.1193 -8.0892 -11.0155 C 30 C 16.6750 -9.0340 -11.9590 C 31 N 17.6626 -4.0208 -11.3160 N 32 C 17.1060 -2.9254 -13.3485 C 33 C 16.7896 -3.8724 -12.3031 C 34 O 15.7326 -4.4999 -12.3434 O 35 H 16.7670 -1.8309 -4.9991 H 36 H 16.8281 -0.7301 -2.8661 H 37 H 16.2663 -4.4583 -0.9416 H 38 H 16.1981 -5.5466 -3.0690 H 39 H 18.3498 -2.5876 0.3635 H 40 H 15.4980 -0.7303 2.5004 H 41 H 16.4118 -5.5637 -5.4378 H 42 H 15.5648 -4.1706 -6.0703 H 43 H 17.7652 -3.0304 -6.5278 H 44 H 20.0500 -6.2632 -5.5373 H 45 H 18.5435 -6.5791 -6.2050 H 46 H 17.0353 -5.5281 -7.7997 H 47 H 16.5280 -5.2463 -10.0584 H 48 H 19.4965 -5.7272 -10.6371 H 49 H 18.6259 -6.6334 -9.4120 H 50 H 16.7622 -9.6092 -13.9903 H 51 H 18.2260 -7.7923 -14.6708 H 52 H 19.0328 -6.1999 -13.0389 H 53 H 16.7929 -8.1679 -10.0544 H 54 H 16.0457 -9.7882 -11.6734 H 55 H 18.4710 -3.4841 -11.3696 H 56 H 17.3956 -1.9627 -12.9177 H 57 H 16.2508 -2.7559 -14.0094 H 58 H 17.9373 -3.3062 -13.9453 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 9 2 10 7 11 1 11 8 9 1 12 8 13 1 13 8 14 2 14 10 11 2 15 11 12 2 16 11 13 1 17 16 15 1 18 16 17 1 19 16 20 1 20 17 18 2 21 17 19 am 22 20 21 am 23 21 22 2 24 21 23 1 25 23 24 1 26 23 31 1 27 24 25 1 28 25 28 1 29 25 29 2 30 26 27 1 31 26 30 2 32 27 28 2 33 29 30 1 34 31 33 am 35 32 33 1 36 33 34 2 37 2 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 9 39 1 42 13 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 23 47 1 50 24 48 1 51 24 49 1 52 26 50 1 53 27 51 1 54 28 52 1 55 29 53 1 56 30 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1 @PROPERTY_DATA Total_Score | 13.2736 Crash | -1.8526 Polar | 8.0764 FragIndex | 1 FragRMSD | 0.276 @MOLECULE BindingDB_13812 60 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 16.5822 -3.9361 -4.3082 C 2 C 16.5949 -2.5562 -3.9975 C 3 C 16.5747 -2.1192 -2.6569 C 4 C 16.5153 -3.0501 -1.5919 C 5 C 16.5525 -4.4263 -1.9131 C 6 C 16.5751 -4.8652 -3.2453 C 7 C 16.3675 -2.6441 -0.1637 C 8 C 17.1162 -1.4139 1.7251 C 9 C 17.6265 -2.1465 0.5832 C 10 O 15.2363 -0.0957 -0.8225 O 11 S 15.1606 -1.3464 0.1551 S 12 O 13.7419 -2.0331 0.3632 O 13 N 15.8862 -0.9654 1.6165 N 14 O 17.6844 -1.3945 2.8057 O 15 C 16.5580 -4.4117 -5.7196 C 16 C 17.8475 -4.1139 -6.5425 C 17 C 19.0492 -4.7009 -5.9607 C 18 O 19.9549 -3.9891 -5.5532 O 19 N 19.1974 -6.0015 -5.8336 N 20 N 17.6659 -4.6607 -7.8595 N 21 C 17.9895 -4.1258 -9.0325 C 22 O 18.5258 -3.0260 -9.0854 O 23 C 17.6570 -4.8625 -10.2526 C 24 C 18.6418 -6.0521 -10.4829 C 25 C 18.1291 -7.0649 -11.4501 C 26 C 17.1447 -9.0069 -13.2674 C 27 C 18.0713 -8.0412 -13.7011 C 28 C 18.5650 -7.0804 -12.7977 C 29 C 17.1934 -8.0416 -11.0311 C 30 C 16.7107 -9.0103 -11.9300 C 31 N 17.6891 -4.0143 -11.4189 N 32 C 17.0314 -3.0395 -13.4917 C 33 C 16.7867 -3.9380 -12.3880 C 34 O 15.7697 -4.6208 -12.3867 O 35 H 16.6000 -1.8614 -4.7502 H 36 H 16.5756 -1.1152 -2.4648 H 37 H 16.5482 -5.1302 -1.1719 H 38 H 16.5759 -5.8716 -3.4316 H 39 H 15.9971 -3.4965 0.4149 H 40 H 18.2491 -2.9915 0.8917 H 41 H 18.2219 -1.4764 -0.0399 H 42 H 15.4024 -0.5723 2.3595 H 43 H 16.3669 -5.4903 -5.7533 H 44 H 15.7083 -3.9362 -6.2107 H 45 H 17.9646 -3.0245 -6.5858 H 46 H 20.0030 -6.3627 -5.4324 H 47 H 18.5079 -6.6039 -6.1521 H 48 H 17.2262 -5.5267 -7.8915 H 49 H 16.6494 -5.2678 -10.1048 H 50 H 19.6009 -5.6482 -10.8240 H 51 H 18.8400 -6.5687 -9.5387 H 52 H 16.7881 -9.7062 -13.9220 H 53 H 18.3876 -8.0382 -14.6739 H 54 H 19.2366 -6.3852 -13.1342 H 55 H 16.8616 -8.0564 -10.0640 H 56 H 16.0436 -9.7155 -11.6093 H 57 H 18.4758 -3.4534 -11.5186 H 58 H 17.1162 -2.0157 -13.1222 H 59 H 16.2233 -3.0750 -14.2267 H 60 H 17.9627 -3.3144 -13.9911 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 9 1 10 7 11 1 11 8 9 1 12 8 13 1 13 8 14 2 14 10 11 2 15 11 12 2 16 11 13 1 17 16 15 1 18 16 17 1 19 16 20 1 20 17 18 2 21 17 19 am 22 20 21 am 23 21 22 2 24 21 23 1 25 23 24 1 26 23 31 1 27 24 25 1 28 25 28 1 29 25 29 2 30 26 27 1 31 26 30 2 32 27 28 2 33 29 30 1 34 31 33 am 35 32 33 1 36 33 34 2 37 2 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 9 40 1 43 9 41 1 44 13 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 26 52 1 55 27 53 1 56 28 54 1 57 29 55 1 58 30 56 1 59 31 57 1 60 32 58 1 61 32 59 1 62 32 60 1 @PROPERTY_DATA Total_Score | 10.3984 Crash | -2.7524 Polar | 6.6252 FragIndex | 1 FragRMSD | 0.450 @MOLECULE BindingDB_14268 69 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C 22.7734 -6.2437 -3.9782 C 2 C 22.3773 -7.4581 -4.5795 C 3 C 21.1975 -7.5276 -5.3449 C 4 C 21.9906 -5.0767 -4.1384 C 5 C 20.8173 -5.1551 -4.9085 C 6 C 20.4259 -6.3600 -5.4912 C 7 C 18.9501 -4.8334 -5.9653 C 8 N 19.2751 -6.1329 -6.1170 N 9 N 19.8985 -4.2246 -5.2137 N 10 C 17.7304 -4.1951 -6.5073 C 11 N 17.4964 -4.6995 -7.8247 N 12 C 17.8856 -4.1974 -8.9927 C 13 O 18.5337 -3.1556 -9.0334 O 14 C 17.5587 -4.9267 -10.2151 C 15 C 18.5219 -6.1422 -10.4121 C 16 C 18.0510 -7.1371 -11.4197 C 17 C 16.6661 -9.0805 -11.9986 C 18 C 17.1250 -8.1403 -11.0538 C 19 C 18.5237 -7.1098 -12.7520 C 20 C 18.0658 -8.0498 -13.6980 C 21 C 17.1342 -9.0314 -13.3205 C 22 N 17.6408 -4.0947 -11.3883 N 23 C 16.7823 -4.0399 -12.4002 C 24 C 17.1315 -3.2578 -13.5638 C 25 O 15.7374 -4.6777 -12.4018 O 26 C 16.4869 -4.5184 -5.6179 C 27 C 16.5135 -3.7939 -4.3148 C 28 C 16.4191 -4.4787 -3.0814 C 29 C 16.6691 -2.3865 -4.2897 C 30 C 16.7467 -1.6878 -3.0731 C 31 C 16.6901 -2.3682 -1.8308 C 32 C 16.5085 -3.7790 -1.8625 C 33 C 16.8252 -1.5606 -0.5787 C 34 C 17.6652 -2.0785 0.6261 C 35 S 15.2258 -1.1444 0.1549 S 36 O 14.7182 0.3241 -0.1754 O 37 O 14.1583 -2.3283 0.1424 O 38 N 15.8340 -1.0804 1.7108 N 39 C 17.0578 -1.5351 1.8228 C 40 O 17.5929 -1.6179 2.9174 O 41 H 23.6313 -6.2051 -3.4260 H 42 H 22.9560 -8.2959 -4.4647 H 43 H 20.9010 -8.4012 -5.7834 H 44 H 22.2721 -4.1963 -3.7072 H 45 H 18.7582 -6.7889 -6.6107 H 46 H 17.8821 -3.1084 -6.5252 H 47 H 17.0015 -5.5336 -7.8552 H 48 H 16.5403 -5.3100 -10.0851 H 49 H 19.5062 -5.7499 -10.6893 H 50 H 18.6499 -6.6827 -9.4700 H 51 H 15.9987 -9.7998 -11.7197 H 52 H 16.7722 -8.1943 -10.0963 H 53 H 19.2003 -6.4016 -13.0480 H 54 H 18.4161 -8.0196 -14.6565 H 55 H 16.8039 -9.7146 -14.0043 H 56 H 18.4489 -3.5640 -11.4832 H 57 H 17.2964 -2.2172 -13.2758 H 58 H 16.3452 -3.2852 -14.3224 H 59 H 18.0486 -3.6532 -14.0079 H 60 H 15.5734 -4.2368 -6.1523 H 61 H 16.4247 -5.6039 -5.4519 H 62 H 16.3073 -5.4971 -3.0649 H 63 H 16.7404 -1.8607 -5.1647 H 64 H 16.8684 -0.6700 -3.1009 H 65 H 16.4470 -4.3304 -1.0079 H 66 H 17.2887 -0.6133 -0.8700 H 67 H 17.6720 -3.1695 0.7067 H 68 H 18.6944 -1.7089 0.5478 H 69 H 15.3247 -0.7435 2.4673 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 3 6 2 5 4 5 2 6 5 6 1 7 5 9 1 8 6 8 1 9 7 8 1 10 7 9 2 11 7 10 1 12 10 11 1 13 10 26 1 14 11 12 am 15 12 13 2 16 12 14 1 17 14 15 1 18 14 22 1 19 15 16 1 20 16 18 1 21 16 19 2 22 17 18 2 23 17 21 1 24 19 20 1 25 20 21 2 26 22 23 am 27 23 24 1 28 23 25 2 29 26 27 1 30 27 28 1 31 27 29 2 32 28 32 2 33 29 30 1 34 30 31 2 35 31 32 1 36 31 33 1 37 33 34 1 38 33 35 1 39 34 39 1 40 35 36 2 41 35 37 2 42 35 38 1 43 38 39 1 44 39 40 2 45 1 41 1 46 2 42 1 47 3 43 1 48 4 44 1 49 8 45 1 50 10 46 1 51 11 47 1 52 14 48 1 53 15 49 1 54 15 50 1 55 17 51 1 56 18 52 1 57 19 53 1 58 20 54 1 59 21 55 1 60 22 56 1 61 24 57 1 62 24 58 1 63 24 59 1 64 26 60 1 65 26 61 1 66 28 62 1 67 29 63 1 68 30 64 1 69 32 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 38 69 1 @PROPERTY_DATA Total_Score | 13.9702 Crash | -2.1507 Polar | 7.9857 FragIndex | 1 FragRMSD | 0.204 @MOLECULE BindingDB_50189674 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 16.4646 -3.8032 -4.2322 C 2 C 16.5930 -2.3950 -4.2692 C 3 C 16.7006 -1.6521 -3.0829 C 4 C 16.6310 -2.2857 -1.8169 C 5 C 16.3995 -3.6831 -1.7808 C 6 C 16.3416 -4.4339 -2.9700 C 7 C 16.5036 -4.5984 -5.4959 C 8 C 16.7772 -1.4721 -0.5753 C 9 C 17.8137 -4.4024 -6.3232 C 10 N 17.6610 -4.9602 -7.6314 N 11 C 18.9788 -5.0130 -5.6443 C 12 N 19.8415 -4.3250 -4.8679 N 13 N 19.2838 -6.3273 -5.6169 N 14 C 20.3365 -6.4889 -4.8045 C 15 C 20.6902 -5.2204 -4.3425 C 16 C 21.7602 -5.0450 -3.4470 C 17 C 22.4728 -6.1861 -3.0165 C 18 C 22.1122 -7.4745 -3.4805 C 19 C 21.0374 -7.6348 -4.3846 C 20 S 15.2109 -1.1208 0.2378 S 21 N 15.8975 -1.1108 1.7640 N 22 C 17.1100 -1.6050 1.8103 C 23 C 17.6908 -2.0257 0.5567 C 24 O 14.1302 -2.2858 0.1885 O 25 O 14.7248 0.3540 -0.0992 O 26 O 17.6815 -1.7429 2.8810 O 27 C 17.9361 -4.3690 -8.7861 C 28 C 17.6363 -5.0723 -10.0114 C 29 O 18.4372 -3.2533 -8.8336 O 30 H 16.6518 -1.9000 -5.1628 H 31 H 16.8288 -0.6378 -3.1550 H 32 H 16.2937 -4.1718 -0.8872 H 33 H 16.2223 -5.4493 -2.9071 H 34 H 16.3881 -5.6680 -5.2826 H 35 H 15.6439 -4.3062 -6.1045 H 36 H 17.1799 -0.4899 -0.8378 H 37 H 17.9828 -3.3246 -6.4280 H 38 H 17.3263 -5.8640 -7.6766 H 39 H 18.8022 -7.0335 -6.0829 H 40 H 22.0055 -4.1120 -3.1050 H 41 H 23.2519 -6.0804 -2.3612 H 42 H 22.6331 -8.2954 -3.1597 H 43 H 20.7684 -8.5634 -4.7203 H 44 H 15.4246 -0.8079 2.5522 H 45 H 17.7579 -3.1151 0.5518 H 46 H 18.6986 -1.6176 0.4590 H 47 H 18.1469 -6.0372 -10.0214 H 48 H 17.9537 -4.5034 -10.8887 H 49 H 16.5592 -5.2409 -10.0810 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 8 1 8 5 6 2 9 9 7 1 10 8 20 1 11 8 23 1 12 9 10 1 13 9 11 1 14 10 27 am 15 11 12 2 16 11 13 1 17 12 15 1 18 13 14 1 19 14 15 2 20 14 19 1 21 15 16 1 22 16 17 2 23 17 18 1 24 18 19 2 25 20 21 1 26 20 24 2 27 20 25 2 28 21 22 1 29 22 23 1 30 22 26 2 31 27 28 1 32 27 29 2 33 2 30 1 34 3 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 13 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 21 44 1 48 23 45 1 49 23 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @PROPERTY_DATA Total_Score | 11.5369 Crash | -1.5527 Polar | 7.1811 FragIndex | 1 FragRMSD | 0.182 @MOLECULE BindingDB_50228011 51 53 0 0 0 SMALL NO_CHARGES @ATOM 1 C 18.5999 -9.2357 -10.8246 C 2 C 18.2063 -8.1352 -11.6231 C 3 C 18.2700 -6.8380 -11.0523 C 4 C 18.7287 -6.6446 -9.7290 C 5 C 19.1371 -7.7587 -8.9700 C 6 C 19.0661 -9.0496 -9.5129 C 7 C 17.7477 -8.3850 -13.0221 C 8 F 17.4435 -7.2508 -13.7358 F 9 F 18.7246 -9.0422 -13.7342 F 10 F 16.6217 -9.1739 -13.0168 F 11 S 18.8003 -5.0632 -8.9936 S 12 N 18.1742 -5.1563 -7.4312 N 13 O 20.3494 -4.7080 -8.9152 O 14 O 18.0377 -3.9467 -9.8320 O 15 C 18.5851 -4.3409 -6.3240 C 16 C 17.3895 -3.4037 -5.9198 C 17 C 17.1759 -3.1737 -4.4591 C 18 C 19.1541 -5.1591 -5.2589 C 19 N 18.9310 -6.4454 -5.1138 N 20 O 19.8776 -4.6309 -4.4245 O 21 C 17.5933 -1.9837 -3.8184 C 22 C 17.3930 -1.8012 -2.4342 C 23 C 16.7560 -2.7968 -1.6581 C 24 C 16.3210 -3.9715 -2.3103 C 25 C 16.5348 -4.1641 -3.6839 C 26 C 16.4949 -2.6305 -0.1993 C 27 C 17.7036 -2.2852 0.7092 C 28 C 17.1585 -1.5844 1.8516 C 29 N 15.9390 -1.1126 1.7216 N 30 S 15.2583 -1.3881 0.2155 S 31 O 17.7820 -1.4274 2.8913 O 32 O 15.3528 -0.0556 -0.6555 O 33 O 13.8572 -2.1400 0.3191 O 34 H 18.5612 -10.1883 -11.2024 H 35 H 17.9791 -6.0268 -11.6009 H 36 H 19.4828 -7.6406 -8.0154 H 37 H 19.3610 -9.8560 -8.9540 H 38 H 17.5194 -5.8484 -7.2591 H 39 H 19.3962 -3.6871 -6.6670 H 40 H 17.5328 -2.4321 -6.4212 H 41 H 16.4501 -3.8046 -6.3219 H 42 H 19.3412 -6.9263 -4.3742 H 43 H 18.3564 -6.9250 -5.7302 H 44 H 18.0641 -1.2453 -4.3545 H 45 H 17.7210 -0.9349 -1.9989 H 46 H 15.8318 -4.7042 -1.7912 H 47 H 16.2140 -5.0360 -4.1187 H 48 H 16.0775 -3.5626 0.1993 H 49 H 18.2092 -3.2039 1.0209 H 50 H 18.4297 -1.6320 0.2175 H 51 H 15.4655 -0.6651 2.4404 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 2 6 4 5 1 7 4 11 1 8 5 6 2 9 7 8 1 10 7 9 1 11 7 10 1 12 11 12 1 13 11 13 2 14 11 14 2 15 12 15 1 16 15 16 1 17 15 18 1 18 16 17 1 19 17 21 2 20 17 25 1 21 18 19 am 22 18 20 2 23 21 22 1 24 22 23 2 25 23 24 1 26 23 26 1 27 24 25 2 28 26 27 1 29 26 30 1 30 27 28 1 31 28 29 1 32 28 31 2 33 29 30 1 34 30 32 2 35 30 33 2 36 1 34 1 37 3 35 1 38 5 36 1 39 6 37 1 40 12 38 1 41 15 39 1 42 16 40 1 43 16 41 1 44 19 42 1 45 19 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 29 51 1 @PROPERTY_DATA Total_Score | 8.6301 Crash | -2.1288 Polar | 5.6325 FragIndex | 1 FragRMSD | 0.668 @MOLECULE BindingDB_50341990 89 92 0 0 0 SMALL NO_CHARGES @ATOM 1 O 14.1705 -2.3310 0.2468 O 2 S 15.2178 -1.1365 0.2278 S 3 O 14.6926 0.3159 -0.1508 O 4 C 15.3058 -0.7064 -12.3235 C 5 C 15.0989 0.4830 -11.6060 C 6 C 16.1630 1.0818 -10.9034 C 7 C 17.4433 0.4884 -10.9462 C 8 C 17.6444 -0.7072 -11.6606 C 9 C 16.5755 -1.3245 -12.3510 C 10 C 16.7675 -2.6102 -13.0749 C 11 C 16.6680 -3.7258 -12.1529 C 12 O 15.6622 -4.4242 -12.1779 O 13 N 17.6312 -3.9334 -11.2670 N 14 C 17.6758 -4.9086 -10.2139 C 15 C 18.0398 -4.2400 -8.9704 C 16 N 17.5770 -4.6945 -7.8050 N 17 O 18.8356 -3.3106 -8.9806 O 18 C 17.8092 -4.1742 -6.4953 C 19 C 18.9885 -4.7593 -5.8687 C 20 N 19.0693 -6.0857 -5.6881 N 21 O 19.8465 -3.9880 -5.4325 O 22 C 18.6819 -6.0463 -10.5740 C 23 C 16.5504 -4.4173 -5.6019 C 24 C 16.5528 -3.6845 -4.2971 C 25 C 16.7900 -2.2927 -4.2654 C 26 C 16.8657 -1.6039 -3.0452 C 27 C 16.6781 -2.2775 -1.8106 C 28 C 16.3937 -3.6617 -1.8500 C 29 C 16.8048 -1.5072 -0.5398 C 30 O 15.9687 2.2547 -10.2295 O 31 C 15.7551 2.0883 -8.8170 C 32 C 16.3096 -4.3536 -3.0750 C 33 C 19.9692 -6.7950 -4.8368 C 34 C 21.4787 -6.4178 -4.9671 C 35 C 22.2894 -6.7156 -3.6806 C 36 C 22.0745 -5.6459 -2.5591 C 37 C 23.0398 -4.4399 -2.6731 C 38 N 15.8689 -1.0569 1.7655 N 39 C 17.0745 -1.5650 1.8555 C 40 C 17.6612 -2.0649 0.6364 C 41 O 17.6264 -1.6414 2.9418 O 42 C 18.1166 -7.0503 -11.5230 C 43 C 17.2120 -8.0363 -11.0600 C 44 C 16.7016 -9.0195 -11.9311 C 45 C 17.0944 -9.0316 -13.2796 C 46 C 17.9917 -8.0588 -13.7577 C 47 C 18.5016 -7.0794 -12.8832 C 48 H 14.5193 -1.1240 -12.8251 H 49 H 14.1734 0.9161 -11.5986 H 50 H 18.2272 0.9317 -10.4613 H 51 H 18.5778 -1.1270 -11.6648 H 52 H 16.0253 -2.6908 -13.8741 H 53 H 17.7387 -2.6343 -13.5723 H 54 H 18.4122 -3.3646 -11.3509 H 55 H 16.6899 -5.3540 -10.0603 H 56 H 16.9878 -5.4605 -7.8384 H 57 H 17.9460 -3.0951 -6.6120 H 58 H 18.3496 -6.6248 -6.0741 H 59 H 19.5926 -5.5902 -10.9808 H 60 H 18.9849 -6.5791 -9.6648 H 61 H 15.6695 -4.0946 -6.1615 H 62 H 16.4274 -5.4951 -5.4534 H 63 H 16.9733 -1.7778 -5.1280 H 64 H 17.0467 -0.6004 -3.0718 H 65 H 16.2540 -4.1907 -0.9899 H 66 H 17.2410 -0.5327 -0.7716 H 67 H 14.8707 1.4781 -8.6150 H 68 H 15.5960 3.0751 -8.3807 H 69 H 16.6270 1.6400 -8.3356 H 70 H 16.1176 -5.3590 -3.0612 H 71 H 19.6117 -6.6647 -3.7988 H 72 H 19.8590 -7.8682 -5.0898 H 73 H 21.8927 -6.9740 -5.8255 H 74 H 21.6260 -5.3592 -5.1823 H 75 H 22.0368 -7.7185 -3.2958 H 76 H 23.3519 -6.7486 -3.9638 H 77 H 21.0402 -5.2590 -2.5943 H 78 H 22.2130 -6.1141 -1.5835 H 79 H 24.0641 -4.7685 -2.4506 H 80 H 22.7514 -3.6770 -1.9428 H 81 H 23.0066 -4.0054 -3.6766 H 82 H 15.3847 -0.7186 2.5312 H 83 H 17.6705 -3.1535 0.6887 H 84 H 18.6910 -1.7161 0.5594 H 85 H 16.9124 -8.0403 -10.0848 H 86 H 16.0367 -9.7138 -11.5874 H 87 H 16.7294 -9.7449 -13.9086 H 88 H 18.2699 -8.0625 -14.7405 H 89 H 19.1445 -6.3769 -13.2538 H @BOND 1 1 2 2 2 2 3 2 3 2 29 1 4 2 38 1 5 4 5 2 6 4 9 1 7 5 6 1 8 6 7 2 9 6 30 1 10 7 8 1 11 8 9 2 12 9 10 1 13 10 11 1 14 11 12 2 15 11 13 am 16 13 14 1 17 14 15 1 18 14 22 1 19 15 16 am 20 15 17 2 21 16 18 1 22 18 19 1 23 18 23 1 24 19 20 am 25 19 21 2 26 20 33 1 27 22 42 1 28 23 24 1 29 24 25 2 30 24 32 1 31 25 26 1 32 26 27 2 33 27 28 1 34 27 29 1 35 28 32 2 36 29 40 1 37 30 31 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 38 39 1 43 39 40 1 44 39 41 2 45 42 43 2 46 42 47 1 47 43 44 1 48 44 45 2 49 45 46 1 50 46 47 2 51 4 48 1 52 5 49 1 53 7 50 1 54 8 51 1 55 10 52 1 56 10 53 1 57 13 54 1 58 14 55 1 59 16 56 1 60 18 57 1 61 20 58 1 62 22 59 1 63 22 60 1 64 23 61 1 65 23 62 1 66 25 63 1 67 26 64 1 68 28 65 1 69 29 66 1 70 31 67 1 71 31 68 1 72 31 69 1 73 32 70 1 74 33 71 1 75 33 72 1 76 34 73 1 77 34 74 1 78 35 75 1 79 35 76 1 80 36 77 1 81 36 78 1 82 37 79 1 83 37 80 1 84 37 81 1 85 38 82 1 86 40 83 1 87 40 84 1 88 43 85 1 89 44 86 1 90 45 87 1 91 46 88 1 92 47 89 1 @PROPERTY_DATA Total_Score | 14.6701 Crash | -2.5637 Polar | 8.1711 FragIndex | 1 FragRMSD | 0.218