70489366 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 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 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 15 6 11 7 15 13 29 12 7 8 12 8 9 10 16 10 17 18 13 19 20 14 21 22 23 24 25 26 27 28 1 1 1 1 1 1 2 2 1 1 2 1 1 1 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 2.3846 -2.9503 5.1412 -3.388 -1.246 1.0664 -1.6354 0.1048 0.6769 -0.6738 3.3231 -2.2341 4.5557 -1.8702 -3.2551 0.4321 1.3913 -0.9011 2.9169 3.5949 5.2917 4.2888 -1.4589 -1.1538 -2.7717 -4.3431 -2.8269 -2.9696 5.9255 0.1975 -1.1184 0.6744 1.4641 0.5599 -0.1217 -0.7778 0.8877 -1.4593 -1.7874 -0.7007 1.6289 0.0769 2.986 -2.51 1.9218 -2.2752 -2.847 -1.1868 -1.4553 -0.5836 0.8792 3.628 2.8748 3.4475 -2.5968 -2.9762 -3.0301 1.164 -0.3264 0.1275 -0.467 -0.4518 -0.0542 -0.213 0.0162 -0.1687 -0.1425 -0.0279 0.2641 -0.0115 0.6834 0.5787 0.193 -0.2395 -0.2019 0.0151 1.1597 -0.4828 1.1512 1.3784 -0.204 1.3972 0.993 0.2811 1.087 -0.7278 -0.1657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433951600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.3167 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.459 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18040431070925877404 10608611 8 18343299232856895392 11132069 177 18335984177407006764 13140716 1 18339648948742304209 13214271 11 18342171172207021750 13296909 8 18410009944318580340 13380535 76 18267861684029768615 14325111 11 18410573951319304926 14420673 8 17977375037726986962 14897335 6 18265609888226071095 15219456 202 18130794408585524534 16945 1 18339653230745173973 1741750 31 18199187278374682776 19422 9 18186515493491871634 20112054 60 18413389817382373580 20510252 161 18342741823084297114 20645477 56 18339366262104741820 20645477 70 16701742614962593398 20671657 1 17904486199095159906 20871998 184 18272933838353088303 21339142 36 18340476876744951391 2297311 6 18270133421340026950 2306618 200 17895741946364696621 23402539 116 18341604971148408983 23419403 2 17903326523918611773 23526113 38 17560517283869609194 23557571 272 18272380783977709318 23559900 14 18270684148180689630 2748010 2 18269262642443249565 3071541 12 17621040854539509279 43471831 8 18333726893073786658 5104073 3 18409725150107643122 573450 72 18260535715685029682 6333449 129 18413105043939214869 68521 5 18410856602937745671 9709674 26 18200031733675716494 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.22 7.41 2.62 0.69 10.19 0.6 0.04 0.45 0.34 -3.53 0.35 0.14 0.07 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 585.008 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 165.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 97 37 98 64 92 53 93 62 91 85 18 48 41 94 31 47 81 22 88 8 76 32 95 51 25 24 17 29 72 100 46 5 99 80 90 68 50 52 34 36 84 79 40 66 71 82 96 44 74 70 45 49 21 61 27 83 89 33 69 63 1 35 39 67 30 73 86 14 75 3 23 28 10 26 87 38 59 77 55 9 16 57 58 7 42 6 60 4 11 54 56 12 65 15 19 78 43 13 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 -0.15 11 0.28 12 0.42 13 0.28 14 0.06 15 0.28 16 0.15 17 0.15 18 0.15 2 -0.36 29 0.4 3 -0.68 4 -0.57 5 0.09 6 0.08 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 15 0 0 0 0 0 0 0 1 2