3611928 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 16 9 8 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 17 17 18 19 20 20 21 21 22 22 23 18 19 16 11 5 8 11 6 10 24 7 25 26 9 27 28 9 12 13 29 30 31 14 15 32 16 33 17 18 16 34 19 20 35 21 22 36 23 37 23 38 39 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 5 4 6 10 24 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 27 28 29 30 31 32 33 34 35 36 37 38 39 -2.1793 3.6237 -0.8924 0.9757 1.8327 2.91 3.7882 1.6446 2.9885 2.3912 -0.4182 1.0173 3.6432 -1.3199 1.6774 2.987 -2.6425 -0.9511 -3.2352 -3.3858 -4.5358 -4.6762 -5.2432 1.2036 3.528 2.421 4.5102 4.3595 1.5766 2.9948 3.0146 0.0139 4.6783 1.1687 -0.0318 -2.9649 -4.9876 -5.236 -6.2472 -1.3202 -3.6359 2.5178 1.2683 2.4569 2.1807 1.0066 -0.0007 -0.1434 2.9514 1.4828 -1.1021 -1.378 0.4912 -2.3252 -2.4665 0.1764 -0.2457 -0.812 0.6993 -1.2848 0.2324 -0.7493 3.2642 3.0698 1.9481 1.3275 0.6759 3.2204 2.1913 3.8395 -1.0305 -1.491 -3.1628 -0.2021 1.4638 -2.0532 0.6402 -1.1065 -2.0684 0.6328 0.5981 0.0305 -0.1442 -1.1918 -0.7904 0.1785 -0.2323 1.193 0.1251 0.7853 -0.0767 -0.4747 0.9278 0.489 -0.0116 -1.5759 -0.8034 1.0741 -0.5403 1.3378 0.5377 -0.5425 -1.3618 -2.1477 -0.0295 -1.6662 1.8742 1.6987 1.0466 1.1946 -0.3908 1.3961 -2.1435 1.7218 -1.1612 2.1749 0.7506 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00371D1800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.7591 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.456 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 17982458401967501008 11578080 2 17822568300870009885 12107183 9 18051703140117712993 12236239 1 18130515209598446117 12553582 1 18341886355846208862 12670546 56 18131069394082863445 12788726 201 17916604062694575009 12892183 10 18337962302537600265 13009979 54 18058172709210952106 13140716 1 18194395830566427792 13533116 47 18409731790201227371 13583140 156 18337393850773264173 14178342 30 17768230663641976609 14767858 380 18115891632910865918 14955137 171 18200882773034812566 15042514 8 17690842263839591138 15375462 189 18413389834541033265 16752209 62 17418086642444881671 1813 80 18269560433816329174 19078846 21 18060140916412693649 19319366 153 18266746959633027172 19422 9 18343023302487752623 20291156 8 18266736883629330818 20645477 70 18187070776627937191 20691752 17 18193822954680302316 21041028 32 18267021652835232680 21421861 104 18268729228647353611 21731516 1 18341599383152843846 22112679 90 17917699236652924917 221490 88 18187930521569257298 2255824 54 18337110180599013780 23559900 14 18113339734186920013 23566358 27 18335989734963046494 23598288 3 18126840487072032660 3323516 105 18186521016197237435 345986 75 18201720613600440065 34934 24 17844807194994587861 458136 41 18188496903222601748 474 4 18051408766668968140 5104073 3 18202010966870605115 59682541 52 18192964155285597671 633830 44 18054511571297226685 7097593 13 18342454790351495799 7970288 3 18119526544315131714 9981440 41 16189721322195532024 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 459.05 8.98 3.17 1.4 7.71 0.52 -0.4 2.27 1.06 -4.48 0.88 0.68 0.14 -1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1005.578 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 12 20 19 25 17 23 16 15 14 11 10 2 13 27 24 8 26 7 21 6 18 4 9 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.08 11 0.72 12 -0.15 13 -0.15 14 -0.09 15 -0.15 16 0.19 18 -0.11 19 0.04 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 5 0.3 7 0.14 8 0.12 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 3 acceptor 5 1 14 17 18 19 rings 6 17 19 20 21 22 23 rings 6 4 5 6 7 8 9 rings 6 8 9 12 13 15 16 rings 23 1 0 1 0 0 0 0 1 1