8401 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 17 8 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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 14 3 25 4 5 16 6 7 8 9 10 17 11 18 12 19 13 20 14 21 14 22 15 23 15 24 26 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 3 2 4 5 16 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 4.8267 -0.4907 -0.4597 0.8823 -1.6348 0.9841 1.9527 -2.1329 -2.2353 2.2127 3.1812 -3.2315 -3.334 3.3113 -3.832 -0.5048 0.1663 1.8603 -1.6732 -1.8642 2.301 4.0287 -3.619 -3.8009 -1.3653 -4.6871 -1.4501 2.3207 1.3834 0.6648 0.4647 -0.4955 1.1969 -0.05 0.1201 -1.154 0.5385 -0.9094 -0.7392 -0.637 -1.254 1.9894 -0.9245 2.1123 0.209 0.5021 -2.067 0.9531 -1.3108 -1.0088 2.7463 -1.9236 -0.0841 -0.946 0.1438 0.0847 0.1289 -0.6537 0.7726 1.3258 -1.082 -0.7066 0.7197 1.3119 -1.096 -0.0199 0.101 1.0584 -1.2188 1.3491 2.2759 -2.0291 -1.29 1.2595 2.2437 -2.0388 -0.9462 0.09 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020D100000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.7598 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 16732985335885211085 10618630 7 18410859862469659693 11046707 91 18341613685610373126 11127187 94 17313103072938024139 11132069 177 17988912384396803366 11471102 22 18343584074718694600 11543360 7 16515412871686205374 11578080 2 17058053763143092641 12032990 46 18408323302113749866 12251169 10 17203613678852195503 12363563 72 18260552233506738058 13296908 3 18334290985229265961 13675066 3 14620797068321299966 13693222 15 18202562886498618530 14787075 74 15475035414218887017 15309172 13 17418091005562202014 15375462 189 17988645173001292434 15501101 241 18201438116310943904 15527383 91 18272942612971098617 16945 1 18130223877619076096 17844478 74 18412825768059801244 1813 80 18270981080222433428 18186145 218 16515405187493879605 19050596 39 17060340742447959675 19433438 48 17632854209273963742 200 152 17632283571713749805 20112054 13 10519988175003856403 20279233 1 18187640331940301371 20281407 28 18410576175611165364 20281475 54 18411706512203387506 20361792 2 18334861644854777077 20645477 70 18341882017834106159 20671657 53 17312822684319040140 20711985 344 18042114363177763109 20871999 31 17095526184046691935 21061003 4 18408609184027658089 21524375 3 9367343717341728041 22445834 79 17561089115731132431 23402539 116 17895196558922756460 23403322 49 18187363203386416602 23557571 272 17313375772827434364 23559900 14 17676194780762205728 26918003 58 18131349722050072659 27216 239 11815886869136561567 276578 36 12823305593292478348 2871803 45 18335695023002604926 3082319 5 14273734075023768507 3286 77 17704066322083139978 76465 3 18337381661171184346 81228 2 18115585937833026109 83771 10 18411705387027444553 90316 7 16415209970331204433 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 304.69 7.76 1.65 1.19 3.21 0.43 0.09 -4.52 0.84 0.45 -0.23 -0.91 0.01 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 647.398 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 4 3 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 -0.15 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.15 3 0.57 4 -0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 2 donor 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings 15 1 0 1 0 0 0 0 1 1