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-1.7642 -2.7257 -1.1581 -2.6586 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013F452C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.1424 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.898 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12685090384458170641 10391435 84 16271633569060826790 10670039 82 18334007277524013901 11135609 127 18114746045200829604 11135926 11 15913330178435066167 11315181 36 17240485810744690497 12082328 90 18341608200979204607 12559415 135 18411138013738522840 13668630 136 17418374700899756890 13673619 4 15698000721650206624 13811026 1 17560798844930412154 14294032 229 18114736023760447821 14856354 85 18409164446696819935 150020 25 17775283863620669124 15064981 194 16879377669031016810 15183329 4 17967530168559435496 15198563 99 17703230602815594632 15276724 80 17022896827062124276 15289351 153 14346057708611831812 15419008 91 17702923895121752120 15461852 350 18413110571388097223 15510794 2 17275097358412774691 15510800 12 16630257982056755774 1577012 14 17968093092938180137 1818759 1 15051741897779738836 18335252 114 16877940551672914830 18603816 31 14261339294067445069 195137 175 17894636941816880372 20105231 36 18342738568449431843 2026 5 16773797000512739215 20982279 24 15984562069432217942 21033648 29 14779838234646041484 21927370 108 16128384778571716035 22224240 67 12757152380932678881 22288116 15 18187928421789529811 23522609 53 18042404621510326929 23576562 1 18116156760207637668 3092352 35 17458343031165229835 3711267 37 16153720808147232788 4107672 100 18412261723274633621 4169191 19 16805602547256238547 437795 83 16226312743366925527 44880568 143 18060144206717118504 58083652 198 11311761840121261403 58902169 19 17894348912635790878 5969126 39 15769493136225109513 6201320 82 17315071061572013973 636775 72 12613018471981246471 636775 8 17775011218743564471 9689198 14 13406796631771167364 9962374 69 15051432938858966496 999808 66 16558751234912462823 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.18 32.72 2.3 1.74 33.45 0.46 -0.24 0.49 -18.28 -7.35 -0.74 2.78 -0.01 -2.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1276.545 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 41 105 137 65 120 76 15 37 31 146 103 130 62 117 14 27 34 110 30 56 118 96 104 61 129 46 7 48 115 133 44 69 81 58 35 67 39 131 72 21 122 78 10 98 73 135 116 36 143 18 114 50 89 53 25 66 24 74 82 107 141 38 126 86 5 75 121 92 51 26 59 60 140 125 68 84 85 55 123 16 79 94 102 91 112 145 93 6 136 22 12 127 142 99 97 138 124 42 45 40 64 43 29 88 101 80 87 71 63 23 28 32 128 90 11 20 113 108 111 13 3 33 2 19 100 4 95 109 144 70 49 8 9 119 47 17 139 132 134 83 106 52 57 77 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.42 11 -0.23 12 -0.88 13 0.32 14 -0.07 15 0.14 16 0.12 17 0.57 18 0.72 19 0.12 2 -0.36 20 0.08 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.18 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.28 35 0.37 36 0.37 37 0.15 38 0.15 39 0.4 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.36 7 0.31 8 -0.55 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 7 10 11 14 15 rings 6 16 20 21 22 23 26 rings 6 19 24 25 27 28 29 rings 32 0 0 0 0 0 0 0 1 14