352078 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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 12 13 10 24 11 25 14 26 15 7 13 15 16 15 17 17 28 29 11 12 18 13 19 14 20 21 22 23 17 27 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 11 12 18 3 1 11 3 10 13 19 3 1 12 1 10 14 20 3 1 13 1 6 11 21 3 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 -1.279 -3.2457 -0.9969 -3.3875 1.8546 0.8647 0.9939 3.2471 4.6009 -2.5659 -1.1198 -2.4151 -0.4814 -3.6348 1.9886 2.181 3.3951 -3.1057 -0.6942 -2.1805 -0.4849 -3.8288 -4.5209 -3.2087 -1.3818 -4.1819 2.3499 4.6725 5.4695 -0.7326 1.095 2.6896 -2.6086 1.8263 0.0797 -1.0463 0.3831 -1.1834 0.87 1.3071 -0.6147 0.4553 -1.2302 0.8114 -1.4221 -0.6795 1.3866 1.1249 -1.172 0.9682 -0.7656 -1.129 2.0496 2.8606 -2.9765 -2.3209 -2.0216 -0.7275 -0.7338 1.6354 0.2018 -0.7492 -1.3907 -0.2756 0.4881 -0.3462 0.7813 0.4158 0.483 0.1373 -0.6029 -0.5242 -0.7037 0.8076 0.376 -0.3871 1.4768 1.0537 -1.5716 -1.4965 0.1097 1.817 -0.6745 -1.1726 1.4209 1.3483 0.523 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00055F4E00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.4862 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18202007581803346425 11578080 2 18192684899937332781 11769659 78 18335133211146717966 11806522 49 18334850654265568510 12251169 10 18337677395038066169 13538477 17 18341335521974345877 13764800 53 16773524269835734721 15375462 189 18194410111433257835 15375462 478 18413100654545922710 16945 1 18268436736979477509 17844478 74 15123519111429920971 19422 9 18412267258912640462 19433438 48 18336824208432750842 200 152 18260821609745328607 20645477 70 17313380170984448318 21634736 98 18191588755737431374 21650355 55 18272364261486551817 22112679 90 18342747337970127805 22445834 79 18189338969972861338 23388829 49 18334295353232235036 23402539 116 18334564716807515202 23419403 2 17342902067355383161 23557571 272 17632588131828511412 23598291 2 18335150786232092844 57096353 35 18262245537453706318 6992083 37 18263367979854177748 7097593 13 18194402191128416306 77492 1 18409458002324225125 90316 7 18341055120745149985 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 300.58 6.92 2.16 1.06 2.45 0.19 0.08 -3.19 0.9 -1.19 -0.18 -0.2 0.18 -1.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 630.878 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 169 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 9 119 97 72 27 95 74 73 21 77 69 84 103 118 113 107 89 114 98 22 93 5 83 23 81 45 55 71 96 100 12 15 50 68 48 123 30 101 78 82 87 54 24 13 2 117 109 70 80 92 111 112 1 53 122 18 64 94 121 99 76 79 115 59 58 91 62 57 26 29 85 47 105 36 106 20 37 10 42 51 110 56 65 38 32 35 116 75 104 6 63 67 3 19 8 28 31 40 16 52 4 41 44 43 120 49 88 34 46 90 7 17 60 102 11 33 39 61 14 66 25 108 86 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.58 14 0.28 15 0.84 16 0.39 17 0.5 2 -0.68 24 0.4 25 0.4 26 0.4 27 0.06 28 0.4 29 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.3 7 -0.51 8 -0.66 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 12 13 rings 6 6 7 8 15 16 17 rings 17 4 0 4 0 0 0 0 1 3