72344 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 11 12 13 13 14 16 17 17 18 19 19 20 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 13 11 24 12 25 14 26 15 27 16 21 28 22 29 10 11 16 12 14 15 17 18 15 18 19 20 30 21 31 23 32 22 23 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 0.2012 -3.9425 -1.2196 -5.3162 -3.9723 -1.6036 4.9011 6.5093 -1.8478 -1.1668 -3.243 -1.8792 0.9364 -3.9532 -3.273 -1.0717 2.3969 0.3969 2.9736 3.2085 4.3534 5.1606 4.5881 -4.327 -0.8548 -5.9091 -4.3563 5.0198 7.2904 0.974 2.3627 2.7993 5.2107 -5.1615 -3.4931 -4.657 -0.3358 -0.1789 -1.7448 -5.6301 -6.9957 -5.6091 -5.0117 -3.4741 -4.9042 5.48 4.0326 5.6576 7.1728 7.0054 8.3414 0.2606 -2.2054 2.5602 0.1439 2.5274 -3.363 1.8224 -0.1658 -1.0244 0.1814 -1.0453 1.3767 -0.9107 0.1519 1.3603 -2.2699 -0.7121 -2.1312 0.4734 -1.7088 0.6608 -0.3364 -1.5212 -2.8914 3.2569 0.2755 2.9451 2.8923 -0.6034 -3.0438 1.2599 -2.6362 -2.2999 -2.3694 -2.9767 -3.8967 4.1755 2.6503 3.5246 1.2301 0.2499 -0.553 2.2022 3.1118 3.8871 3.7434 3.1942 2.6006 -1.6812 -0.0636 -0.393 -0.1265 0.311 -0.3135 0.1163 -0.1957 0.333 0.7188 -0.3687 0.0972 -0.0604 0.1574 -0.1594 -0.0242 0.0586 -0.0995 0.1969 -0.1136 0.1228 0.3489 -0.661 0.2649 -0.2822 -0.7454 -0.8782 0.8755 1.4057 -1.5033 -0.2169 0.7415 0.2148 0.7868 -1.0527 -1.1776 -1.3566 -1.5826 -0.6025 0.5884 1.4864 1.4539 1.8628 1.2871 2.055 -1.9686 -2.1294 -1.4146 0.2924 -0.5811 -1.0572 0.8919 1.6501 0.5251 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011A9800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 151.6984 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.895 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259991486903175368 10319926 262 18338782486756866122 10411042 1 18120938567191659659 10498660 4 18337388232070025461 10675989 125 16893130004074259549 1100329 8 18339367461101990753 11135609 187 18047743799131953709 11595378 159 17604138255880899664 12107183 9 17901093132662136098 12166972 35 17967818271272415316 12236239 1 17385446501064847710 12390115 104 18197793119548669353 12403259 415 18409450249950583701 12838862 33 18337095788553806445 13140716 1 18265906937830175291 13402501 40 18342738516202254000 14790565 3 18197506112886579993 15196674 1 18411701032183807450 15961568 22 18189618422764566964 16087824 20 18409727349980256591 17844677 252 18410016567654055220 21033648 29 18338224999089592088 21236236 1 18341894134222106647 21279426 13 18267587892897510158 21315763 129 18411135862117480998 21315764 268 18334572447553384956 23227448 37 18412261774318362620 23402539 116 18413105086699458263 23557571 272 18341337759905462966 23559900 14 18270961216220364982 2838139 119 18410285909110706718 335352 9 18411138048466708103 350125 39 18411703197316797036 3545911 37 18412266116883706918 392239 28 18411987948604631160 4073 2 18187933915174046978 4214541 1 18410856555914599446 5104073 3 18116438029347548355 5283173 99 18409445890774835076 59755656 215 18340209596851646214 9709674 26 18341620308719443406 9981440 41 18187089408096269755 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.85 14.94 3.68 0.91 15.49 1.01 -0.03 1.99 0.89 -2.78 -0.41 -0.56 0.23 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1190.306 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 5 18 17 13 19 20 11 4 12 10 9 3 14 8 16 6 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.16 10 0.08 11 0.08 12 0.08 13 0.05 14 0.08 15 0.08 16 0.47 17 0.03 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.36 5 -0.36 6 -0.57 7 -0.36 8 -0.36 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 9 10 13 16 18 rings 6 17 19 20 21 22 23 rings 6 9 10 11 12 14 15 rings 29 0 0 0 0 0 0 0 1 1