@MOLECULE BindingDB_14774 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 88.3313 1.1840 64.0770 C 2 C 87.2104 1.5447 63.3068 C 3 C 87.2824 2.5400 62.2951 C 4 C 88.5191 3.1966 62.1068 C 5 C 89.6568 2.8304 62.8618 C 6 C 89.5994 1.7967 63.8082 C 7 O 90.6938 1.4016 64.5188 O 8 O 88.1262 0.2670 65.0793 O 9 C 88.7568 0.3990 66.3744 C 10 C 88.7462 1.7951 67.0454 C 11 C 87.5276 2.7094 66.8160 C 12 C 87.7667 2.0962 68.2016 C 13 C 91.9571 1.1802 63.8326 C 14 F 91.8636 0.8900 62.4918 F 15 F 92.7582 2.2735 64.0245 F 16 C 86.1603 2.9245 61.5517 C 17 O 85.9930 4.1196 61.3253 O 18 N 85.3227 2.0356 61.0412 N 19 C 84.1858 2.3008 60.3218 C 20 C 82.7709 1.8539 58.3896 C 21 C 82.0756 3.4786 59.9801 C 22 C 83.2225 3.2517 60.7702 C 23 C 83.9405 1.5846 59.1276 C 24 Cl 85.0328 0.4324 58.5237 Cl 25 Cl 83.3348 4.0764 62.2459 Cl 26 N 81.8891 2.7840 58.8341 N 27 H 86.3065 1.1083 63.5166 H 28 H 88.6262 3.9339 61.4077 H 29 H 90.5281 3.3272 62.7044 H 30 H 88.2699 -0.3329 67.0383 H 31 H 89.7886 0.0654 66.2951 H 32 H 89.6888 2.3459 67.1027 H 33 H 87.7579 3.7717 66.7155 H 34 H 86.7061 2.2831 66.2343 H 35 H 87.0516 1.3239 68.4776 H 36 H 88.1098 2.8042 68.9518 H 37 H 92.4452 0.3330 64.3182 H 38 H 85.6095 1.1015 61.0624 H 39 H 82.5515 1.3485 57.5247 H 40 H 81.3693 4.1548 60.2736 H @BOND 1 1 2 1 2 1 6 2 3 1 8 1 4 2 3 2 5 3 4 1 6 3 16 1 7 4 5 2 8 5 6 1 9 6 7 1 10 7 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 12 1 15 11 12 1 16 13 14 1 17 13 15 1 18 16 17 2 19 16 18 am 20 18 19 1 21 19 22 2 22 19 23 1 23 20 23 2 24 20 26 1 25 21 22 1 26 21 26 2 27 22 25 1 28 23 24 1 29 2 27 1 30 4 28 1 31 5 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 18 38 1 41 20 39 1 42 21 40 1 @PROPERTY_DATA Total_Score | 7.0827 Crash | -0.8042 Polar | 2.7138 FragIndex | 1 FragRMSD | 0.817 @MOLECULE BindingDB_14775 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 88.6602 1.1128 64.2786 C 2 C 87.4239 1.0929 63.6101 C 3 C 87.1005 2.0179 62.5617 C 4 C 88.1231 2.9060 62.1766 C 5 C 89.4096 2.8583 62.7614 C 6 C 89.6919 1.9573 63.8095 C 7 O 90.9171 1.9114 64.4388 O 8 O 88.9374 0.3837 65.4180 O 9 C 92.0566 1.7926 63.5685 C 10 C 85.8133 2.0565 62.0196 C 11 O 84.8407 1.7807 62.7172 O 12 N 85.5953 2.3430 60.7325 N 13 C 84.3771 2.4873 60.1202 C 14 C 82.7961 1.8660 58.3623 C 15 C 82.1940 3.5652 59.9110 C 16 C 83.4287 3.4450 60.5744 C 17 C 84.0540 1.6971 58.9799 C 18 Cl 85.1073 0.5205 58.3627 Cl 19 Cl 83.7364 4.4980 61.8699 Cl 20 N 81.9187 2.7792 58.8406 N 21 C 88.0284 0.3212 66.5512 C 22 C 88.8953 0.1216 67.8231 C 23 C 88.9577 1.4853 68.5493 C 24 C 88.1611 2.4752 67.6821 C 25 C 87.1955 1.5842 66.8932 C 26 H 86.7040 0.4495 63.9322 H 27 H 87.9538 3.6165 61.4656 H 28 H 90.1323 3.5014 62.4385 H 29 H 91.9643 0.9229 62.9166 H 30 H 92.9406 1.6693 64.1899 H 31 H 92.1955 2.6864 62.9553 H 32 H 86.3765 2.3852 60.1587 H 33 H 82.5194 1.2992 57.5554 H 34 H 81.4936 4.2449 60.2172 H 35 H 87.3683 -0.5432 66.4128 H 36 H 88.4261 -0.6228 68.4720 H 37 H 89.9041 -0.2192 67.5815 H 38 H 88.4987 1.4024 69.5400 H 39 H 89.9845 1.8370 68.6714 H 40 H 87.6163 3.1994 68.2870 H 41 H 88.8260 3.0123 66.9924 H 42 H 86.8102 2.1132 66.0194 H 43 H 86.3385 1.3010 67.5157 H @BOND 1 1 2 1 2 1 6 2 3 1 8 1 4 2 3 2 5 3 4 1 6 3 10 1 7 4 5 2 8 5 6 1 9 6 7 1 10 7 9 1 11 8 21 1 12 10 11 2 13 10 12 am 14 12 13 1 15 13 16 2 16 13 17 1 17 14 17 2 18 14 20 1 19 15 16 1 20 15 20 2 21 16 19 1 22 17 18 1 23 21 22 1 24 21 25 1 25 22 23 1 26 23 24 1 27 24 25 1 28 2 26 1 29 4 27 1 30 5 28 1 31 9 29 1 32 9 30 1 33 9 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 @PROPERTY_DATA Total_Score | 6.6785 Crash | -0.4124 Polar | 1.8145 FragIndex | 1 FragRMSD | 0.368