65448934 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 17 17 8 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 16 16 17 17 18 18 15 19 12 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 15 16 17 18 39 19 40 19 41 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 1 1 1 1 1 2 1 1 2 1 2 1 1 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 -1.3441 -6.4853 -1.0923 2.8124 3.6279 1.3197 5.1234 0.5019 5.9423 -0.9997 7.4391 -1.5738 8.259 -2.7743 -2.7608 -3.9352 -3.9082 -5.0827 -5.0693 3.1607 2.9748 3.4493 3.2936 1.154 0.9951 5.3063 5.4516 0.6894 0.8322 5.6291 5.7434 -1.1907 -1.5347 7.7532 7.6478 7.9913 9.3259 8.0982 -3.9639 -3.8997 -5.9805 1.8729 1.9864 -1.1384 -1.3412 -0.0472 -1.061 -0.3304 -2.3552 0.9605 -2.1035 0.6741 -1.1989 1.9518 -0.3757 1.0161 -1.0367 1.7468 -0.3062 1.0857 -2.0081 -1.8623 0.4849 0.6108 -0.562 -0.3668 -0.8456 -1.0039 -2.8664 -3.0318 1.628 1.4838 -1.651 -3.0586 -0.0058 0.1729 2.6429 1.7239 2.4595 -2.1208 2.8324 -0.8348 0.8388 -0.744 1.7041 -0.2182 -0.2357 -0.4031 -0.0839 -0.3514 -0.1348 -0.5058 -0.0163 0.5753 -0.0999 0.2546 0.347 -0.1467 0.0381 -0.4553 -0.3629 -1.0162 0.7332 -1.1781 0.5755 -1.3656 0.3787 0.8668 -0.8851 0.601 -1.1485 0.6772 -1.0781 -1.4858 -0.4623 -0.8167 0.936 0.7057 -0.0116 -1.0563 -0.2191 0.1094 -0.7655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E6ABE600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.1014 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 10087641524755957968 10411042 1 17762900266274945975 10730089 173 18343865532932241406 12596602 18 17821727243510488970 12633257 1 16153717543603140038 12838862 33 18339625794447276924 13288520 33 9727636102768239047 13402501 40 18343300379661149568 13551218 46 8430306944451006481 13668630 136 9871479720969180724 13673619 4 9871745797676050734 13911987 19 17561365075722103647 14123256 34 10159693607839376380 14251764 30 10807924973013901637 14350574 20 10447929469250062694 14556957 393 15769509724037510432 14729087 3 18411697712680632708 14931854 50 17989209209713503376 1768 4 18412554197779062953 17780758 139 12107781912958566030 1813 80 12966832508472767875 19784866 240 10231750110934791143 20281389 69 18409448112006124152 21150785 3 12607407715910158746 21298829 104 18338239267155844957 21403212 168 11602809174243710239 22288116 15 17488733601128605919 23035841 295 9295294937124947566 23559900 14 18271517684630735361 270888 7 18408602526501184788 2838139 119 18410008862256061548 351380 180 18410856542676399606 351380 3 10303813168513523940 5283384 27 18040988510831786781 543368 44 18340769244122987565 59682541 35 18260842514136908587 6327066 14 18412542111339814462 67856867 119 18192708947406358371 9981440 41 18260838089493172171 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.88 19.56 2.48 0.88 35.88 0.07 -0.19 -15.68 3.55 -0.65 0.13 -0.5 0.04 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 753.394 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 68 48 25 32 67 58 52 29 65 2 38 3 20 62 37 72 17 4 45 16 63 36 69 21 23 12 66 13 46 5 60 51 14 71 30 24 9 64 42 44 70 33 28 53 40 39 55 6 35 19 61 8 22 15 41 11 7 54 10 18 49 56 34 59 47 50 27 26 43 57 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.18 10 0.06 12 0.42 14 0.09 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 3 -0.57 39 0.15 40 0.15 41 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 13 hydrophobe 1 3 acceptor 6 14 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 2