60192925 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 16 8 8 8 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 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 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 3 4 5 15 11 39 8 9 13 8 9 10 30 11 31 13 32 12 14 33 34 16 18 20 35 25 26 17 21 19 36 37 24 38 22 40 41 24 42 23 43 23 44 45 46 47 48 27 49 28 50 29 51 29 52 53 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 8 10 9 30 2 1 8 5 7 11 31 1 1 9 5 13 7 32 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 -2.9107 1.6432 -3.3012 -2.9494 -1.3543 -1.3584 0.6896 -0.053 -0.6849 1.8128 0.2644 3.0751 -1.0589 1.5372 -3.8771 3.3967 3.1484 4.0621 3.1121 2.5242 3.9003 4.2829 4.2603 3.7867 -4.0721 -4.4426 -4.8325 -5.2031 -5.398 1.0077 -0.0681 -0.9184 -0.33 0.0753 0.5643 2.1976 3.9392 5.0513 1.8199 3.1408 2.1679 2.3102 4.0616 4.2554 5.2244 3.5344 5.2431 4.5552 -3.6349 -4.304 -4.9831 -5.6425 -5.9894 1.2012 0.8154 1.0582 2.489 0.5151 -1.9221 0.4139 1.0683 0.3419 1.2087 0.5865 0.6532 -0.9148 2.5008 0.0736 -0.7179 -1.8608 1.3898 -3.2288 3.2376 -0.9334 -3.3818 -2.2914 2.6821 -1.232 0.4873 -2.1242 -0.4049 -1.7106 -0.598 2.1665 1.1945 1.123 -0.487 2.9588 -1.715 -1.8568 0.9715 0.4893 -4.0213 -3.3425 4.2441 -0.0958 -4.3683 -3.3259 -2.5558 -2.244 3.2558 -1.5701 1.4967 -3.1413 -0.0835 -2.4055 -1.1077 -3.0718 -2.4932 -0.4497 -0.8932 1.5512 -0.2375 -1.4131 0.4455 0.4899 -2.8083 0.6975 1.0593 0.9372 -0.1537 0.2316 1.1903 1.3524 0.5029 1.592 -0.999 -0.4597 -1.5297 1.7995 -0.6039 1.0524 0.152 1.8085 1.3582 -0.5312 -1.3779 1.0961 -3.5546 -2.9163 0.7851 1.7173 1.9513 1.5227 -3.9706 1.2591 -0.0448 1.9395 -1.6736 -0.9359 0.1016 -2.3082 -2.0123 2.3093 -1.5395 1.428 -0.1978 2.7482 1.9471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396789D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.0899 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18192142914521038924 10928967 22 18187364294640906795 11135609 201 17412164835647500440 11370993 144 18413389826547425297 11552529 35 17557977622653235671 12107183 9 17915193316751792035 12623949 98 18341059613407594151 12633257 1 17704070677211886655 12788726 201 17695073198042934688 13533116 47 18341620351610736963 13583140 156 18271512169876539189 13782708 43 18113891625248797378 14950920 106 17989213646514732867 15219462 58 18198087912965770904 15484559 13 13565880910339525107 15664445 248 17313115180614251812 17349148 13 17313663862533347697 1813 80 17313101977626275359 20832881 197 18195246615989729818 21033648 29 18115008793170797809 22182313 1 18040981947984419399 23559900 14 18260546710178925613 244849 19 18337936918558499756 25222932 49 17700976801767993223 3117164 225 18129671785860067897 394222 165 17202191009991105928 437795 51 18270972340480820588 44317340 157 8142094173860617635 460360 51 17823399531565266339 563151 40 17768813409901642148 563151 74 17987512783498761930 613672 6 17911222928804230782 86090 222 18040720315699153675 9658208 31 17534882114460493533 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.09 11.27 3.56 2.31 9.2 0.56 -1.6 5.26 3.48 -4.8 1.2 0.26 -0.57 2.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.837 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 39 27 44 10 19 26 40 35 33 38 3 30 32 12 17 7 28 31 22 36 14 18 15 24 5 29 37 16 41 2 9 34 13 11 6 23 25 42 20 4 43 8 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.45 10 -0.11 11 0.28 12 0.03 13 0.38 14 -0.15 15 -0.01 16 -0.17 17 0.14 18 -0.15 2 -0.68 20 -0.15 21 -0.29 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 35 0.15 38 0.15 39 0.4 4 -0.65 42 0.15 43 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 12 14 18 20 24 rings 6 15 25 26 27 28 29 rings 6 16 17 19 21 22 23 rings 29 3 3 0 0 0 0 0 1 1