257413 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 42 43 44 45 46 47 48 49 50 51 52 53 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 14 21 4 7 8 24 5 11 25 6 10 26 9 14 18 12 13 19 9 27 28 29 30 15 33 34 17 31 32 16 17 20 35 36 15 37 38 21 22 23 39 40 41 42 43 44 45 21 46 47 48 49 50 51 52 53 2 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 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 3 4 7 8 24 1 1 4 3 11 5 25 2 1 5 4 6 10 26 1 1 6 5 14 9 18 2 1 7 3 13 12 19 2 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 42 43 44 45 46 47 48 49 50 51 52 53 5.4897 -5.1737 0.2575 0.9621 2.4241 3.1873 -1.2504 1.0755 2.5738 3.3254 0.2334 -1.9619 -1.9901 4.5796 4.717 -3.499 -1.2567 3.2542 -1.3339 -3.4523 -4.1128 -3.9825 -4.0664 0.2407 0.9266 2.4114 0.9833 0.666 2.6989 3.0924 0.5273 0.5349 3.062 3.2882 -1.9326 -1.5027 4.9395 5.494 -1.7808 2.2679 3.7604 3.8278 -2.3399 -0.6786 -1.0535 -4.0167 -3.5271 -3.5656 -5.0744 -3.7017 -3.7412 -5.163 -3.7571 0.8639 0.7967 0.5258 -0.7009 -0.7392 0.535 0.6345 1.8408 1.6995 -1.88 -1.9916 -0.7266 1.6032 0.1001 -1.4132 -0.7618 -1.873 0.827 1.1408 1.8286 0.6341 -1.2507 -1.693 0.3286 -0.6127 -0.8001 2.2215 2.6177 1.5518 2.6366 -2.7897 -2.3187 -2.8372 -2.0118 1.2167 2.5842 -1.7621 -1.7271 -2.8183 0.9644 0.0312 1.7439 1.0578 0.5734 2.1969 2.0989 2.6624 -0.6443 -1.1864 -2.2933 -2.7313 -1.7061 -1.3602 -0.5189 0.7085 -0.4132 0.2387 -0.2114 0.1945 0.0573 -0.2499 -0.5746 0.248 -0.145 -0.0408 -0.897 -0.2258 -0.2042 -0.1065 -0.1383 1.7045 1.5185 -0.5466 0.0984 -1.4853 0.989 -1.4978 1.33 -1.314 0.7716 -0.9044 -1.6553 -0.3378 0.5475 -1.1481 -0.2127 1.3348 -1.9242 -0.9224 -1.2166 0.496 -0.2545 2.1552 2.2616 1.8875 1.9417 2.1864 1.5914 -1.4452 0.1617 -2.2975 -1.5652 -1.671 0.8646 0.9759 1.987 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003ED8500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18272365382641925007 10616163 171 18338518641708606663 10646746 165 18409728435082364524 11132069 177 18411130342683546481 11552529 35 16056026004147363887 12011746 2 18412830166396274574 12107183 9 17689434884439245640 12236239 1 18273498957444068953 12403259 226 18411131472117994725 12403259 415 18341888593381927136 12403814 3 18260266326883530637 12592029 89 18188209805975471459 13140716 1 18266175024444524786 13224815 77 18202272619781862189 13533116 47 17917430861163144286 13583140 156 15123504796478211039 13675066 3 18342736346842732427 14341114 176 18335710407437997361 14790565 3 18409176488835623332 14866123 147 17118046119456602514 15196674 1 18409449172193269782 15536298 74 18342173367088277486 15788980 27 14620793799344733588 1601671 61 18335139795764229476 16752209 62 18338505417525004911 16945 1 18265889344589212647 17349148 13 18343580750324395134 17492 89 18409448081013958243 17804303 29 18410295830247900365 1813 80 16877665655821185148 18186145 218 18342733001073686805 19591789 44 18409166636196385951 19862831 5 18341892974290260220 200 152 18202561791471875087 21033648 29 18130211718582518576 21267235 1 18409176527400495687 221490 88 18334582381548691024 23402539 116 18131628989017694550 23557571 272 17632580491176864943 23559900 14 18130783473762059296 296302 2 18409167701189643166 3004659 81 18261678074318214814 335352 9 18337673005824076623 350125 39 18410299124461682857 3545911 37 18411984645838109568 4214541 1 18408886209080704949 495365 180 17417798566050897306 5104073 3 18410572877197699650 542803 24 18130790053272141860 59755656 215 18338238137483701727 633830 44 17603586309396352701 69090 78 18341889705678015590 9709674 26 18409732880331759566 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.59 10.27 2.22 1.1 2.41 0.24 -0.24 0.46 0.17 -0.31 0.16 -0.35 -0.15 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 994.428 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.57 11 0.14 12 -0.28 14 0.45 15 0.06 16 0.2 17 -0.29 2 -0.57 20 0.06 21 0.45 39 0.15 6 0.06 7 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 3 16 22 23 hydrophobe 5 5 6 10 14 15 rings 6 3 4 5 6 8 9 rings 6 3 4 7 11 12 17 rings 6 7 12 13 16 20 21 rings 23 5 5 0 0 0 0 0 1 4