60194063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 16 16 17 17 19 19 19 20 20 21 22 22 23 24 24 25 25 25 26 26 27 27 28 28 30 30 30 31 31 31 32 32 32 18 22 55 23 29 32 10 11 23 12 14 18 15 21 25 27 30 31 10 11 12 13 33 34 35 36 37 38 15 17 15 22 39 18 19 20 40 21 24 20 43 44 41 42 26 45 46 27 28 47 48 49 50 29 51 52 53 29 54 59 60 61 56 57 58 62 63 64 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 6 22 15 39 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -3.3806 -4.8785 2.8646 2.7842 1.5182 -2.6249 -1.2814 5.0169 -0.178 0.2812 1.0843 -1.4699 -0.251 -2.8174 -1.4831 -4.6505 0.7443 -3.4995 -5.2504 -4.4419 0.0653 -3.4896 2.6798 2.1448 -2.3196 0.722 3.7515 2.8123 2.1101 5.3219 6.1058 2.0089 -0.2761 0.4259 1.7438 0.9218 -1.5421 -1.495 -3.4528 -5.3695 -3.4637 -4.9693 -6.323 -4.8196 -3.3632 -3.1082 2.7178 -2.3445 -3.2889 -2.0878 0.1288 3.6165 3.6628 3.8927 -5.2886 5.9181 6.2277 7.054 4.5615 6.27 5.4014 2.7043 1.5095 1.3093 3.2038 -0.5435 3.1388 -4.9391 2.1749 1.1039 -2.353 2.7695 1.1341 1.891 1.6652 1.667 -0.4098 -0.3732 -1.0185 1.3807 -1.3826 1.9813 2.1336 0.895 -2.6031 -0.7845 2.7471 -1.3805 -3.3575 -3.8129 2.8631 -2.5838 -3.7812 1.3779 3.3287 -6.1323 2.799 1.291 0.9148 2.4678 1.3564 2.7619 -0.6657 0.8508 1.0146 0.0001 2.0707 3.079 -1.8487 -0.2239 -0.4619 -3.918 -2.8963 -4.0224 -4.7155 3.8509 2.112 -2.5737 -0.808 4.386 2.795 3.2856 0.9559 1.3238 0.7351 -6.9541 -6.363 -6.0957 0.1503 -1.779 1.5514 0.6244 -0.0396 -0.5279 -0.1998 0.046 -0.6093 0.6616 -1.3252 -1.2564 -0.4106 -0.5868 -0.4159 0.8718 -0.1496 0.1303 2.023 2.2761 -0.0318 -1.8955 0.4002 0.0154 -0.0943 0.2247 -0.6503 0.2729 0.3733 0.3988 -0.764 0.7158 0.9111 1.5648 -1.7669 -2.0524 -2.3049 -1.2407 0.2535 0.257 2.7258 2.5826 2.1628 2.3287 -2.1136 -2.7549 -0.0538 -1.0321 0.0988 0.7419 0.2954 -1.1087 -1.4408 0.3956 -2.62 -0.9821 -1.7135 -0.2167 1.0643 0.9461 -0.4857 0.9164 -0.2314 1.5579 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D0F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.551 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18121523477291201835 1100329 8 18339925909760900062 11007060 377 17984143927190645480 11135609 187 18336531820250369133 12422481 6 18114175320391283984 12788726 201 17472719381605051740 13140716 1 18409736183187847474 133893 2 18264468638533335205 13540713 4 17896324602457000309 13540713 5 18201711809513529877 13782708 43 12396836949493288528 138480 1 18049433748033599654 14028597 1 17917161506674178512 14114211 68 17900015710040347742 14363568 33 18192723236867455906 14400156 96 18262819367420300217 14790565 3 18410014368678629708 14866123 147 18267307723579833570 14955137 171 17979651030557946463 15042514 8 17182216358306678150 15230672 131 18335707178952309356 15439362 3 18263351517255426373 15927050 60 18413114969440104030 16067690 210 16271927069433972008 19591789 44 18337102497107918150 19611394 137 17898585180883243426 21120745 212 16823080701840636820 21133665 82 18341336699971791796 21796203 349 17763214373963993299 25147074 1 18059284393171612269 283562 15 17981881149481852831 350125 39 18266178520648091235 3680242 22 18336257960825141496 5265222 85 18191886693878091636 79837 15 18121781892066169690 9981440 41 18263916803559741163 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.14 10.14 7.08 1.43 1.21 10.01 -0.17 -11.14 -1.93 8.79 -1.83 -1.99 -0.64 -2.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1325.262 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 12 31 9 19 17 21 32 28 16 22 20 14 26 8 18 13 29 2 15 6 23 11 3 10 5 24 27 7 30 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 0.48 15 -0.33 16 -0.1 18 0.63 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.26 26 -0.15 27 0.33 28 -0.15 29 0.08 3 -0.57 30 0.27 31 0.27 32 0.28 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 47 0.15 5 -0.51 51 0.15 54 0.15 55 0.4 6 -0.66 7 0.05 8 -0.81 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 8 cation 4 5 9 10 11 rings 5 7 13 15 17 21 rings 6 17 21 24 26 28 29 rings 6 6 9 12 13 14 15 rings 32 1 1 0 0 0 0 0 1 1