@MOLECULE BindingDB_91830 61 66 0 0 0 SMALL NO_CHARGES @ATOM 1 O 7.5532 6.8099 -16.4125 O 2 C 7.0349 7.0129 -17.7270 C 3 C 5.8184 6.0808 -17.9706 C 4 C 5.1624 6.3391 -19.3478 C 5 C 4.7638 7.8310 -19.5720 C 6 N 3.6114 8.3608 -18.8865 N 7 C 2.4420 7.7542 -18.6972 C 8 C 1.2619 8.4540 -18.9148 C 9 C 0.0756 8.1816 -18.1747 C 10 C -1.1376 8.7980 -18.5510 C 11 C -2.4787 8.6825 -17.9313 C 12 C -3.2563 9.5468 -18.8413 C 13 C -2.4636 10.0719 -19.8328 C 14 N -3.1769 10.8709 -20.6338 N 15 N -4.3886 10.8881 -20.1631 N 16 C -4.5147 10.1079 -19.0623 C 17 C -5.7064 10.0082 -18.3081 C 18 C -5.8512 9.1084 -17.2255 C 19 C -7.0779 9.0213 -16.5318 C 20 C -8.1774 9.8426 -16.8826 C 21 C -9.4471 9.7345 -16.2415 C 22 C -10.1870 10.8894 -15.8648 C 23 C -11.5068 10.7961 -15.4031 C 24 C -12.1420 9.5396 -15.2947 C 25 O -13.4437 9.4941 -14.9118 O 26 C -11.4044 8.3749 -15.6193 C 27 C -10.0794 8.4679 -16.0841 C 28 C -8.0049 10.7543 -17.9488 C 29 C -6.7965 10.8407 -18.6535 C 30 C -1.1704 9.6439 -19.6628 C 31 C -0.0250 9.9350 -20.4095 C 32 C 1.1948 9.3435 -20.0241 C 33 O 2.3669 6.5392 -18.5845 O 34 C 5.9949 8.7538 -19.2912 C 35 C 6.6335 8.5027 -17.8983 C 36 H 7.8945 5.8852 -16.4167 H 37 H 7.8231 6.7705 -18.4543 H 38 H 6.1498 5.0381 -17.9250 H 39 H 5.0747 6.2266 -17.1884 H 40 H 4.3044 5.6791 -19.4684 H 41 H 5.8746 6.0550 -20.1248 H 42 H 4.5420 7.9363 -20.6376 H 43 H 3.5610 9.3277 -18.8641 H 44 H 0.0924 7.5465 -17.3739 H 45 H -2.8422 7.6554 -17.9566 H 46 H -2.4866 9.0716 -16.9116 H 47 H -5.0830 8.4819 -16.9599 H 48 H -7.1585 8.3501 -15.7641 H 49 H -9.7633 11.8178 -15.9547 H 50 H -12.0270 11.6445 -15.1794 H 51 H -13.7256 8.5657 -15.0464 H 52 H -11.8594 7.4541 -15.5711 H 53 H -9.5972 7.6083 -16.3824 H 54 H -8.7779 11.3545 -18.2507 H 55 H -6.7222 11.5152 -19.4205 H 56 H -0.0713 10.5495 -21.2245 H 57 H 2.0216 9.5326 -20.6004 H 58 H 5.6957 9.8114 -19.3582 H 59 H 6.7533 8.5895 -20.0723 H 60 H 5.9253 8.7843 -17.1140 H 61 H 7.5217 9.1305 -17.7890 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 am 7 7 8 1 8 8 9 ar 9 9 10 ar 10 10 11 1 11 11 12 1 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 12 16 ar 17 16 17 1 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 1 22 21 22 ar 23 22 23 ar 24 23 24 ar 25 24 25 1 26 24 26 ar 27 26 27 ar 28 21 27 ar 29 20 28 ar 30 28 29 ar 31 17 29 ar 32 10 30 ar 33 13 30 1 34 30 31 ar 35 31 32 ar 36 8 32 ar 37 7 33 2 38 5 34 1 39 34 35 1 40 2 35 1 41 1 36 1 42 2 37 1 43 3 38 1 44 3 39 1 45 4 40 1 46 4 41 1 47 5 42 1 48 6 43 1 49 9 44 1 50 11 45 1 51 11 46 1 52 18 47 1 53 19 48 1 54 22 49 1 55 23 50 1 56 25 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 29 55 1 61 31 56 1 62 32 57 1 63 34 58 1 64 34 59 1 65 35 60 1 66 35 61 1 @PROPERTY_DATA Total_Score | 7.6492 Crash | -0.7992 Polar | 3.2897 FragIndex | 1 FragRMSD | 1.139 @MOLECULE BindingDB_91843 65 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C -11.6780 13.1381 -14.9595 C 2 O -12.0941 11.7745 -14.7656 O 3 C -11.4407 10.7211 -15.3547 C 4 C -12.1420 9.4944 -15.3605 C 5 O -13.4235 9.4660 -14.8990 O 6 C -11.5059 8.3282 -15.8364 C 7 C -10.1940 8.3845 -16.3447 C 8 C -9.5020 9.6187 -16.4163 C 9 C -8.2500 9.7237 -17.0823 C 10 C -7.1477 8.9133 -16.7271 C 11 C -5.9245 9.0180 -17.4143 C 12 C -5.7620 9.9209 -18.4953 C 13 C -4.5291 10.0877 -19.1869 C 14 C -3.2660 9.5708 -18.9098 C 15 C -2.5376 8.7372 -17.9390 C 16 C -1.1807 8.8324 -18.5190 C 17 C -1.1509 9.6355 -19.6611 C 18 C 0.0404 9.8563 -20.3660 C 19 C 1.2230 9.2505 -19.8970 C 20 C 1.2365 8.4362 -18.7269 C 21 C 2.4145 7.8425 -18.2438 C 22 N 3.6187 8.2345 -18.6488 N 23 C 4.8960 7.7109 -18.2427 C 24 C 5.8161 8.8875 -17.8137 C 25 C 7.2549 8.4055 -17.4873 C 26 C 7.8725 7.5964 -18.6620 C 27 C 6.9516 6.4237 -19.1054 C 28 C 5.5160 6.9166 -19.4255 C 29 O 9.1628 7.1021 -18.2991 O 30 O 2.3363 6.9511 -17.4045 O 31 C 0.0011 8.2370 -18.0480 C 32 C -2.4329 10.0821 -19.8734 C 33 N -3.1313 10.8786 -20.6887 N 34 N -4.3663 10.8674 -20.2861 N 35 C -6.8724 10.7242 -18.8502 C 36 C -8.0896 10.6287 -18.1547 C 37 C -10.1291 10.7757 -15.8880 C 38 H -11.5794 13.3893 -16.0185 H 39 H -10.7372 13.3164 -14.4422 H 40 H -12.4408 13.8029 -14.5116 H 41 H -13.7740 8.5741 -15.1026 H 42 H -12.0028 7.4377 -15.8146 H 43 H -9.7672 7.5276 -16.7041 H 44 H -7.2216 8.2346 -15.9669 H 45 H -5.1567 8.4084 -17.1333 H 46 H -2.5842 9.1740 -16.9377 H 47 H -2.9032 7.7080 -17.9367 H 48 H 0.0522 10.4414 -21.2083 H 49 H 2.0723 9.4218 -20.4346 H 50 H 3.6512 8.9634 -19.2823 H 51 H 4.7936 7.0247 -17.3931 H 52 H 5.8658 9.6203 -18.6211 H 53 H 5.3937 9.3838 -16.9341 H 54 H 7.8841 9.2787 -17.2805 H 55 H 7.2371 7.7819 -16.5901 H 56 H 8.0111 8.2739 -19.5125 H 57 H 6.9120 5.6750 -18.3142 H 58 H 7.3831 5.9561 -19.9938 H 59 H 5.5511 7.5485 -20.3193 H 60 H 4.8897 6.0494 -19.6530 H 61 H 9.0143 6.4872 -17.5453 H 62 H -0.0461 7.6733 -17.1905 H 63 H -6.8127 11.3911 -19.6292 H 64 H -8.8755 11.2032 -18.4671 H 65 H -9.6243 11.6666 -15.8981 H @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 4 5 1 5 4 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 1 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 12 13 1 13 13 14 ar 14 14 15 1 15 15 16 1 16 16 17 ar 17 17 18 ar 18 18 19 ar 19 19 20 ar 20 20 21 1 21 21 22 am 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 1 26 26 27 1 27 27 28 1 28 23 28 1 29 26 29 1 30 21 30 2 31 20 31 ar 32 16 31 ar 33 14 32 ar 34 17 32 1 35 32 33 ar 36 33 34 ar 37 13 34 ar 38 12 35 ar 39 35 36 ar 40 9 36 ar 41 8 37 ar 42 3 37 ar 43 1 38 1 44 1 39 1 45 1 40 1 46 5 41 1 47 6 42 1 48 7 43 1 49 10 44 1 50 11 45 1 51 15 46 1 52 15 47 1 53 18 48 1 54 19 49 1 55 22 50 1 56 23 51 1 57 24 52 1 58 24 53 1 59 25 54 1 60 25 55 1 61 26 56 1 62 27 57 1 63 27 58 1 64 28 59 1 65 28 60 1 66 29 61 1 67 31 62 1 68 35 63 1 69 36 64 1 70 37 65 1 @PROPERTY_DATA Total_Score | 8.8442 Crash | -1.3491 Polar | 3.2494 FragIndex | 1 FragRMSD | 0.356 @MOLECULE BindingDB_91890 65 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.1914 2.6339 -23.4516 C 2 C 3.0796 3.9163 -23.4457 C 3 C 3.9222 4.0050 -22.1232 C 4 C 4.1393 5.4579 -21.6393 C 5 C 2.7853 6.1878 -21.3807 C 6 N 2.2908 5.8588 -20.0096 N 7 C 2.1265 6.9581 -19.0181 C 8 C 0.9497 7.8332 -19.2782 C 9 C -0.2734 7.6208 -18.5885 C 10 C -1.3790 8.4469 -18.8536 C 11 C -2.7249 8.3933 -18.2414 C 12 C -3.3877 9.4690 -18.9962 C 13 C -2.5300 10.0537 -19.8945 C 14 N -3.1645 11.0501 -20.5278 N 15 N -4.3855 11.0777 -20.0782 N 16 C -4.5971 10.1469 -19.1166 C 17 C -5.8211 9.9952 -18.4077 C 18 C -6.9332 10.7972 -18.7535 C 19 C -8.1438 10.7008 -18.0487 C 20 C -8.3004 9.7817 -16.9870 C 21 C -9.5547 9.6810 -16.3188 C 22 C -10.2534 8.4489 -16.2544 C 23 C -11.5605 8.3900 -15.7315 C 24 C -12.1861 9.5567 -15.2483 C 25 O -13.4598 9.5333 -14.7831 O 26 C -11.4846 10.7763 -15.2642 C 27 C -10.1810 10.8345 -15.7893 C 28 C -7.1988 8.9631 -16.6511 C 29 C -5.9799 9.0703 -17.3487 C 30 C -1.2860 9.4602 -19.8146 C 31 C -0.0844 9.7123 -20.4976 C 32 C 1.0300 8.9014 -20.2138 C 33 C 1.6895 5.8575 -22.4532 C 34 C 2.2558 5.2135 -23.7489 C 35 H 1.6617 2.5380 -24.4047 H 36 H 1.4539 2.6691 -22.6436 H 37 H 2.8183 1.7444 -23.3169 H 38 H 3.7834 3.7941 -24.2765 H 39 H 3.4333 3.4529 -21.3093 H 40 H 4.9012 3.5375 -22.2854 H 41 H 4.7106 6.0045 -22.4077 H 42 H 4.7479 5.4649 -20.7321 H 43 H 3.0021 7.2619 -21.4499 H 44 H 1.3860 5.3743 -20.0951 H 45 H 2.9483 5.1873 -19.6085 H 46 H 3.0410 7.5577 -18.9732 H 47 H 2.0213 6.4763 -18.0433 H 48 H -0.3557 6.8726 -17.8944 H 49 H -2.6831 8.6266 -17.1743 H 50 H -3.1905 7.4188 -18.4138 H 51 H -6.8813 11.4651 -19.5258 H 52 H -8.9249 11.2910 -18.3431 H 53 H -9.8382 7.5906 -16.6286 H 54 H -12.0599 7.4971 -15.7116 H 55 H -13.8087 8.6436 -14.9880 H 56 H -11.9246 11.6299 -14.9113 H 57 H -9.6924 11.7347 -15.7938 H 58 H -7.2731 8.2819 -15.8893 H 59 H -5.2131 8.4533 -17.0754 H 60 H -0.0265 10.4691 -21.1840 H 61 H 1.9139 9.1078 -20.6896 H 62 H 0.9527 5.1629 -22.0544 H 63 H 1.1476 6.7705 -22.7289 H 64 H 1.4345 4.9989 -24.4459 H 65 H 2.9080 5.9411 -24.2416 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 ar 9 9 10 ar 10 10 11 1 11 11 12 1 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 12 16 ar 17 16 17 1 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 1 22 21 22 ar 23 22 23 ar 24 23 24 ar 25 24 25 1 26 24 26 ar 27 26 27 ar 28 21 27 ar 29 20 28 ar 30 28 29 ar 31 17 29 ar 32 10 30 ar 33 13 30 1 34 30 31 ar 35 31 32 ar 36 8 32 ar 37 5 33 1 38 33 34 1 39 2 34 1 40 1 35 1 41 1 36 1 42 1 37 1 43 2 38 1 44 3 39 1 45 3 40 1 46 4 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 6 45 1 51 7 46 1 52 7 47 1 53 9 48 1 54 11 49 1 55 11 50 1 56 18 51 1 57 19 52 1 58 22 53 1 59 23 54 1 60 25 55 1 61 26 56 1 62 27 57 1 63 28 58 1 64 29 59 1 65 31 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 @PROPERTY_DATA Total_Score | 9.4026 Crash | -1.0188 Polar | 4.7093 FragIndex | 1 FragRMSD | 0.547 @MOLECULE BindingDB_91943 57 61 0 0 0 SMALL NO_CHARGES @ATOM 1 O -10.7963 11.1010 -14.9622 O 2 N -9.7683 11.0272 -15.7637 N 3 C -9.2961 9.8905 -16.2543 C 4 C -8.1290 9.8691 -17.0106 C 5 C -7.0245 9.0681 -16.6223 C 6 C -5.8189 9.1005 -17.3394 C 7 C -5.6553 9.9204 -18.4832 C 8 C -4.4253 10.0181 -19.1794 C 9 C -3.1824 9.4860 -18.8453 C 10 C -2.5173 8.6927 -17.8013 C 11 C -1.1317 8.7237 -18.3061 C 12 C -1.0355 9.4480 -19.5034 C 13 C 0.1862 9.5544 -20.1844 C 14 C 1.3194 8.9137 -19.6393 C 15 C 1.2448 8.1805 -18.4219 C 16 C 2.4295 7.4376 -17.9029 C 17 N 3.6196 8.2984 -17.6539 N 18 C 4.7823 8.2868 -18.5863 C 19 C 5.9543 9.1164 -17.9530 C 20 C 7.2041 8.2841 -17.5608 C 21 C 7.7545 7.4613 -18.7611 C 22 C 6.6287 6.8303 -19.6454 C 23 C 5.2291 6.8430 -18.9875 C 24 O 8.6463 6.4499 -18.2884 O 25 C -0.0001 8.1011 -17.7480 C 26 C -2.3050 9.9254 -19.7967 C 27 N -2.9638 10.7107 -20.6693 N 28 N -4.2091 10.7500 -20.2974 N 29 C -6.7806 10.6701 -18.9092 C 30 C -7.9840 10.6551 -18.1812 C 31 O -9.9049 8.8460 -16.0176 O 32 H -11.5819 11.1385 -15.5634 H 33 H -9.2589 11.8386 -15.9097 H 34 H -7.0750 8.4779 -15.7848 H 35 H -5.0595 8.5042 -17.0157 H 36 H -2.5997 9.1722 -16.8248 H 37 H -2.8967 7.6659 -17.7715 H 38 H 0.2468 10.0585 -21.0744 H 39 H 2.1983 8.9625 -20.1577 H 40 H 2.6437 6.6168 -18.5948 H 41 H 2.1957 6.9655 -16.9432 H 42 H 3.2734 9.2645 -17.6295 H 43 H 3.9825 8.0755 -16.7186 H 44 H 4.4720 8.8040 -19.5032 H 45 H 6.2783 9.8686 -18.6788 H 46 H 5.6145 9.6628 -17.0677 H 47 H 6.9369 7.6085 -16.7438 H 48 H 7.9865 8.9483 -17.1891 H 49 H 8.3458 8.1363 -19.3913 H 50 H 6.5561 7.4073 -20.5769 H 51 H 6.8871 5.8024 -19.9225 H 52 H 4.5284 6.4082 -19.6997 H 53 H 5.2450 6.2096 -18.0992 H 54 H 8.1041 5.8411 -17.7480 H 55 H -0.0988 7.5813 -16.8776 H 56 H -6.7201 11.2597 -19.7477 H 57 H -8.7581 11.2228 -18.5227 H @BOND 1 1 2 1 2 2 3 am 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 1 8 8 9 ar 9 9 10 1 10 10 11 1 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 18 23 1 24 21 24 1 25 15 25 ar 26 11 25 ar 27 9 26 ar 28 12 26 1 29 26 27 ar 30 27 28 ar 31 8 28 ar 32 7 29 ar 33 29 30 ar 34 4 30 ar 35 3 31 2 36 1 32 1 37 2 33 1 38 5 34 1 39 6 35 1 40 10 36 1 41 10 37 1 42 13 38 1 43 14 39 1 44 16 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 29 56 1 61 30 57 1 @PROPERTY_DATA Total_Score | 5.0650 Crash | -0.8311 Polar | 2.3716 FragIndex | 1 FragRMSD | 0.477 @MOLECULE BindingDB_50204722 60 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.2224 8.5474 -19.6351 C 2 C 1.1453 7.7709 -18.4398 C 3 C -0.1076 7.7170 -17.7723 C 4 C 0.1047 9.2294 -20.1601 C 5 C -1.1157 9.1400 -19.4765 C 6 C -1.2267 8.3942 -18.2977 C 7 C -2.6004 8.4343 -17.7645 C 8 C -2.3615 9.6810 -19.7462 C 9 C -3.2473 9.2864 -18.7768 C 10 C -4.4762 9.8713 -19.0992 C 11 N -4.2525 10.5755 -20.2339 N 12 N -3.0122 10.4603 -20.6109 N 13 C -5.7195 9.7974 -18.4090 C 14 C -5.8999 8.9834 -17.2637 C 15 C -7.1305 8.9289 -16.5865 C 16 C -8.2250 9.7025 -17.0254 C 17 C -8.0581 10.5205 -18.1667 C 18 C -6.8307 10.5591 -18.8507 C 19 C -9.4737 9.6397 -16.3605 C 20 C -10.0847 10.8134 -15.8582 C 21 C -11.3603 10.7588 -15.2679 C 22 C -12.0449 9.5352 -15.1684 C 23 C -11.4426 8.3579 -15.6602 C 24 C -10.1629 8.4097 -16.2425 C 25 O -13.2729 9.5157 -14.5925 O 26 C 2.2780 7.0949 -17.9509 C 27 N 2.1925 6.1597 -17.0021 N 28 O 3.3769 7.3477 -18.4242 O 29 C 3.2574 5.3906 -16.4192 C 30 C 3.1914 5.4502 -14.8694 C 31 N 4.3885 4.9422 -14.1151 N 32 C 4.1560 4.9860 -12.6404 C 33 C 4.8875 3.6014 -14.5459 C 34 H 2.0983 8.6228 -20.1540 H 35 H -0.2280 7.2050 -16.8940 H 36 H 0.1782 9.7701 -21.0263 H 37 H -3.0386 7.4364 -17.7469 H 38 H -2.6304 8.8997 -16.7792 H 39 H -2.6215 10.8779 -21.3920 H 40 H -5.1337 8.4182 -16.8939 H 41 H -7.2182 8.3353 -15.7599 H 42 H -8.8376 11.0826 -18.5192 H 43 H -6.7630 11.1590 -19.6713 H 44 H -9.6005 11.7136 -15.9142 H 45 H -11.7876 11.6180 -14.9142 H 46 H -11.9333 7.4619 -15.6004 H 47 H -9.7505 7.5448 -16.6067 H 48 H -13.6052 8.5932 -14.6889 H 49 H 1.2995 5.9576 -16.6764 H 50 H 3.1241 4.3555 -16.7383 H 51 H 4.2472 5.7185 -16.7560 H 52 H 3.0637 6.5058 -14.5999 H 53 H 2.2927 4.9127 -14.5514 H 54 H 5.1374 5.6154 -14.2964 H 55 H 3.8514 5.9895 -12.3262 H 56 H 5.0761 4.7448 -12.1021 H 57 H 3.3795 4.2770 -12.3392 H 58 H 4.0876 2.8549 -14.5069 H 59 H 5.7117 3.2643 -13.9106 H 60 H 5.2752 3.6541 -15.5655 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 26 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 19 1 23 17 18 2 24 19 20 2 25 19 24 1 26 20 21 1 27 21 22 2 28 22 23 1 29 22 25 1 30 23 24 2 31 26 27 am 32 26 28 2 33 27 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 1 34 1 39 3 35 1 40 4 36 1 41 7 37 1 42 7 38 1 43 12 39 1 44 14 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 27 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 32 55 1 60 32 56 1 61 32 57 1 62 33 58 1 63 33 59 1 64 33 60 1 @PROPERTY_DATA Total_Score | 10.0434 Crash | -1.0690 Polar | 4.7975 FragIndex | 1 FragRMSD | 0.406 @MOLECULE BindingDB_50212493 62 67 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.3794 8.6999 -20.1716 C 2 C 1.3616 7.7471 -19.1321 C 3 C 0.1843 7.4683 -18.3795 C 4 C 0.2238 9.4255 -20.4981 C 5 C -0.9434 9.1546 -19.7660 C 6 C -0.9914 8.1956 -18.7376 C 7 C -2.3711 8.1741 -18.1470 C 8 C -2.1802 9.7372 -19.8650 C 9 C -3.0428 9.2174 -18.9363 C 10 C -4.2515 9.8940 -19.1227 C 11 N -4.0310 10.7575 -20.1447 N 12 N -2.8149 10.6558 -20.5823 N 13 C -5.4954 9.7910 -18.4262 C 14 C -6.5877 10.6168 -18.8030 C 15 C -7.8222 10.5569 -18.1303 C 16 C -8.0166 9.6632 -17.0552 C 17 C -6.9429 8.8244 -16.6809 C 18 C -5.7051 8.8917 -17.3516 C 19 C -9.2865 9.5973 -16.4004 C 20 C -9.9577 8.3610 -16.2362 C 21 C -11.2490 8.3030 -15.6747 C 22 C -11.8990 9.4850 -15.2679 C 23 C -11.2315 10.7158 -15.3922 C 24 C -9.9432 10.7717 -15.9550 C 25 O -13.1629 9.4748 -14.7673 O 26 C 0.2256 6.5598 -17.3199 C 27 N -0.7888 5.7397 -17.0716 N 28 O 1.2206 6.5184 -16.5977 O 29 C -0.9415 4.8068 -15.9886 C 30 C -2.4632 4.6927 -15.6788 C 31 C -2.7775 3.6031 -14.6231 C 32 C -2.1886 2.2303 -15.0516 C 33 C -0.6512 2.3451 -15.2499 C 34 C -0.2878 3.4296 -16.3030 C 35 O -2.4891 1.2515 -14.0571 O 36 H 2.2413 8.8615 -20.7017 H 37 H 2.2243 7.2425 -18.9297 H 38 H 0.2329 10.1223 -21.2345 H 39 H -2.8652 7.2175 -18.3188 H 40 H -2.3378 8.4238 -17.0877 H 41 H -2.4166 11.1730 -21.2956 H 42 H -6.4960 11.2798 -19.5739 H 43 H -8.5822 11.1654 -18.4497 H 44 H -7.0516 8.1693 -15.9029 H 45 H -4.9550 8.2779 -17.0341 H 46 H -9.5181 7.4906 -16.5556 H 47 H -11.7165 7.3971 -15.5816 H 48 H -11.6917 11.5775 -15.0842 H 49 H -9.4853 11.6857 -16.0345 H 50 H -13.5041 8.5690 -14.8896 H 51 H -1.5202 5.7574 -17.7015 H 52 H -0.4601 5.2141 -15.0983 H 53 H -2.8307 5.6567 -15.3114 H 54 H -3.0079 4.4520 -16.5999 H 55 H -2.3629 3.9006 -13.6587 H 56 H -3.8654 3.5142 -14.5105 H 57 H -2.6606 1.9258 -15.9918 H 58 H -0.1905 2.5991 -14.2891 H 59 H -0.2595 1.3763 -15.5607 H 60 H -0.6039 3.0878 -17.2850 H 61 H 0.8035 3.5335 -16.3133 H 62 H -2.6592 0.4273 -14.5692 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 3 6 2 5 3 26 1 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 7 9 1 11 8 9 2 12 8 12 1 13 9 10 1 14 10 11 2 15 10 13 1 16 11 12 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 19 1 23 17 18 2 24 19 20 2 25 19 24 1 26 20 21 1 27 21 22 2 28 22 23 1 29 22 25 1 30 23 24 2 31 26 27 am 32 26 28 2 33 29 27 1 34 29 30 1 35 29 34 1 36 30 31 1 37 31 32 1 38 32 33 1 39 32 35 1 40 33 34 1 41 1 36 1 42 2 37 1 43 4 38 1 44 7 39 1 45 7 40 1 46 12 41 1 47 14 42 1 48 15 43 1 49 17 44 1 50 18 45 1 51 20 46 1 52 21 47 1 53 23 48 1 54 24 49 1 55 25 50 1 56 27 51 1 57 29 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 32 57 1 63 33 58 1 64 33 59 1 65 34 60 1 66 34 61 1 67 35 62 1 @PROPERTY_DATA Total_Score | 6.6761 Crash | -2.0378 Polar | 3.4501 FragIndex | 1 FragRMSD | 1.211 @MOLECULE BindingDB_50212496 66 71 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.2348 9.1058 -19.9315 C 2 C 1.2930 8.4868 -18.6402 C 3 C 0.0856 8.3776 -17.8884 C 4 C -0.0126 9.5128 -20.4788 C 5 C -1.1790 9.3824 -19.7024 C 6 C -1.1313 8.8437 -18.4139 C 7 C -2.4566 8.8113 -17.7735 C 8 C -2.5044 9.6895 -19.9474 C 9 C -3.2758 9.3735 -18.8548 C 10 C -4.5764 9.7507 -19.1754 C 11 N -4.5169 10.2582 -20.4345 N 12 N -3.3009 10.2152 -20.8830 N 13 C -5.7716 9.6997 -18.4151 C 14 C -6.8619 10.5301 -18.7638 C 15 C -8.0752 10.4961 -18.0516 C 16 C -8.2567 9.6189 -16.9504 C 17 C -7.1690 8.7803 -16.5976 C 18 C -5.9482 8.8326 -17.3068 C 19 C -9.5154 9.5763 -16.2736 C 20 C -10.2270 8.3591 -16.1298 C 21 C -11.5316 8.3481 -15.6000 C 22 C -12.1457 9.5437 -15.1969 C 23 C -11.4335 10.7514 -15.2915 C 24 C -10.1324 10.7666 -15.8202 C 25 O -13.4177 9.5636 -14.7191 O 26 O 2.3724 9.1660 -20.7106 O 27 C 2.7105 10.4844 -21.2301 C 28 C 2.4791 7.9516 -18.1074 C 29 N 3.6824 8.3850 -18.4698 N 30 O 2.4123 7.0223 -17.3026 O 31 C 4.9520 7.7748 -18.1926 C 32 C 5.9458 8.8504 -17.6734 C 33 C 7.3517 8.2483 -17.4289 C 34 C 7.9124 7.5069 -18.6733 C 35 C 6.8980 6.4693 -19.2519 C 36 C 5.5023 7.1036 -19.4857 C 37 O 9.1561 6.9003 -18.3159 O 38 H 0.0996 7.9584 -16.9543 H 39 H -0.0553 9.9008 -21.4309 H 40 H -2.7594 7.7934 -17.5269 H 41 H -2.4775 9.4503 -16.8925 H 42 H -2.9923 10.5265 -21.7481 H 43 H -6.7917 11.1805 -19.5524 H 44 H -8.8396 11.1049 -18.3702 H 45 H -7.2604 8.1265 -15.8090 H 46 H -5.1933 8.2058 -17.0182 H 47 H -9.8197 7.4778 -16.4530 H 48 H -12.0349 7.4596 -15.5286 H 49 H -11.8702 11.6215 -14.9846 H 50 H -9.6419 11.6632 -15.8841 H 51 H -13.8148 8.6941 -14.9479 H 52 H 2.0044 10.7639 -22.0343 H 53 H 3.7093 10.4259 -21.6394 H 54 H 2.6975 11.2708 -20.4583 H 55 H 3.7017 9.1629 -19.0512 H 56 H 4.8683 6.9965 -17.4215 H 57 H 6.0307 9.6617 -18.4032 H 58 H 5.5745 9.2729 -16.7353 H 59 H 8.0494 9.0463 -17.1463 H 60 H 7.2880 7.5419 -16.5964 H 61 H 8.1359 8.2364 -19.4557 H 62 H 7.2823 6.0718 -20.2002 H 63 H 6.7941 5.6301 -18.5559 H 64 H 4.8083 6.3239 -19.8186 H 65 H 5.5761 7.8478 -20.2849 H 66 H 8.9217 6.1568 -17.7033 H @BOND 1 1 2 2 2 1 4 1 3 1 26 1 4 2 3 1 5 2 28 1 6 3 6 2 7 4 5 2 8 5 6 1 9 5 8 1 10 6 7 1 11 7 9 1 12 8 9 2 13 8 12 1 14 9 10 1 15 10 11 2 16 10 13 1 17 11 12 1 18 13 14 2 19 13 18 1 20 14 15 1 21 15 16 2 22 16 17 1 23 16 19 1 24 17 18 2 25 19 20 2 26 19 24 1 27 20 21 1 28 21 22 2 29 22 23 1 30 22 25 1 31 23 24 2 32 26 27 1 33 28 29 am 34 28 30 2 35 31 29 1 36 31 32 1 37 31 36 1 38 32 33 1 39 33 34 1 40 34 35 1 41 34 37 1 42 35 36 1 43 3 38 1 44 4 39 1 45 7 40 1 46 7 41 1 47 12 42 1 48 14 43 1 49 15 44 1 50 17 45 1 51 18 46 1 52 20 47 1 53 21 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 27 52 1 58 27 53 1 59 27 54 1 60 29 55 1 61 31 56 1 62 32 57 1 63 32 58 1 64 33 59 1 65 33 60 1 66 34 61 1 67 35 62 1 68 35 63 1 69 36 64 1 70 36 65 1 71 37 66 1 @PROPERTY_DATA Total_Score | 8.2570 Crash | -1.2311 Polar | 2.4989 FragIndex | 1 FragRMSD | 0.386