6325610 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 8 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 16 17 17 18 18 19 20 23 23 23 24 24 24 19 20 21 22 13 15 27 14 16 28 9 11 13 10 12 14 12 15 11 16 19 20 17 18 25 26 21 23 22 24 21 22 29 30 31 32 33 34 2 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 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 2.5924 -2.5924 4.8495 -4.8495 2.0173 -2.0173 1.3039 -1.3039 0.1136 -0.1136 1.2205 -1.2204 2.5029 -2.503 0.6301 -0.6301 3.7215 -3.7215 2.5046 -2.5046 3.7889 -3.7889 5.0075 -5.0074 0.128 -0.1281 2.5938 -2.5937 4.8479 5.5972 5.5969 -5.5967 -4.8478 -5.5972 -2.7737 2.7738 -1.3488 1.3487 2.5988 -2.5988 0.5073 -0.5073 1.3848 -1.3848 -0.8297 0.8297 1.31 -1.31 2.6287 -2.6287 0.7606 -0.7605 -1.5553 1.5554 -0.7381 0.738 1.5195 -1.5195 3.5828 -3.5828 3.4256 -3.4257 2.6024 1.2714 1.2705 -1.27 -2.6023 -1.2719 -0.001 0.0025 -0.0006 -0.005 0.0003 0.0011 -0.0004 -0.0006 -0.0002 -0.0005 -0.0006 -0.0003 0.0002 0.0004 0.0002 0.0005 0.0002 0.001 -0.0004 0.001 0 -0.0008 0.0008 0.0021 0.0006 0.0013 0.001 0.0027 0.0013 -0.8877 0.8891 0.8905 0.0033 -0.8864 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0060856A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.0264 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.442 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 15888840395626168071 10616163 171 18266743661029649766 10967382 1 18338797810287314022 1100329 8 17762336911923347672 11112241 14 16484697035222756976 11578080 2 17096909301097467406 12403259 226 18410851088242299305 12553582 1 18339352088701764734 12788726 201 17775016647614258696 12838862 33 18267284590474975180 13140716 1 17978511167210914120 13583140 156 14404906834546573951 138480 1 17906171754868650918 14223421 5 18338236084394297419 14790565 3 18195817258230383489 15042514 8 17183899169770101746 15196674 1 18410573989446418432 15442244 35 18410855456007339314 15536298 74 18342175566180020370 1601671 61 18410575115255604540 16945 1 18338517567934562310 17492 89 18411138013506602555 17804303 29 18411422821145092365 1813 80 17240198846351577724 19591789 44 18337953376804398090 200 152 18131348639765559309 20028762 73 18201716288885760959 20510252 161 18343303656404367161 20739085 24 18048625645204488489 21267235 1 18410864248027330030 21279426 13 18410575037418439135 21421861 104 17968929783006778330 221490 88 18336271222766311907 2334 1 18410855425768423431 23402539 116 18342730793497647527 23559900 14 18342172280815245912 23566358 2 18411981342865717710 238 59 16888315323991088565 2748010 2 18338798905472319623 3004659 81 18260832584140962062 335352 9 18410855421473456573 34934 24 18410851079683662466 350125 39 18410858776449881161 3680242 22 18119248367803635018 4214541 1 18410575080383961861 474 4 17531533204015928796 5104073 3 18410575088958047161 7364860 26 18340768264226612608 7832392 63 18411696603983133794 9709674 26 18411705404091821422 9981440 41 17181654507780567056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.47 9.02 3.2 0.59 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1077.716 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 11 0.01 12 0.01 13 0.1 14 0.1 15 -0.05 16 -0.05 17 -0.12 18 -0.12 19 0.56 2 -0.57 20 0.56 21 0.56 22 0.56 23 0.14 24 0.14 25 0.15 26 0.15 27 0.4 28 0.4 3 -0.57 4 -0.57 5 -0.6 6 -0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 5 5 7 9 13 15 rings 5 6 8 10 14 16 rings 6 7 11 13 17 19 21 rings 6 7 8 9 10 11 12 rings 6 8 12 14 18 20 22 rings 24 0 0 0 0 0 0 0 1 249