6680 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 8 8 8 7 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 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 22 23 24 25 25 25 12 37 10 11 7 17 27 6 7 10 11 12 13 9 10 15 11 16 14 14 26 28 18 29 19 30 20 21 19 31 32 23 33 24 34 23 24 25 35 36 38 39 40 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 -1.9665 -0.3648 -3.8359 1.6673 -0.6713 -1.581 0.6881 -2.569 -3.4788 -1.1321 -3.0181 -1.1313 1.1319 0.2242 -3.0186 -4.8383 3.0333 -4.3741 -5.282 3.9059 3.5247 5.7482 5.2611 4.88 7.197 2.1736 1.3278 0.5793 -2.333 -5.5673 -4.7222 -6.3367 3.5393 2.8692 5.9279 5.2471 -2.8814 7.3499 7.6291 7.7433 -3.7795 2.0087 -2.0079 0.3889 -0.339 -1.3865 -0.6171 1.3433 0.2958 1.0642 -1.1074 -2.712 -1.9395 -2.9847 2.6688 0.5738 0.4495 2.9415 1.8963 1.2226 -0.2634 0.5697 1.2827 -0.2034 0.6347 -2.1949 1.2111 -4.0115 3.5032 -0.222 3.9701 2.1114 1.782 -0.8534 1.887 -0.7601 -3.4854 0.5222 1.5999 -0.1606 -0.0491 0.34 -0.2682 0.5853 0.2305 0.0716 0.4175 0.005 -0.1536 0.2026 -0.126 0.0991 0.4445 0.2856 -0.0233 -0.3405 0.2581 -0.2098 -0.3682 1.028 -0.8384 -0.3919 0.7035 -1.1628 -0.7395 0.6186 1.0756 0.3151 0.0973 -0.4663 -0.2318 -0.5133 1.8851 -1.4734 1.3129 -2.021 -0.1716 -1.8182 -0.454 -0.2227 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A1800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.3352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18337674113767909149 10319926 262 18269251604862401744 10411042 1 17761212515694006291 10498660 4 18411416180993887912 105312 117 18335137574717368630 10670039 82 18408036321046968756 107951 10 18411983550563914519 10835480 77 18201999967665633504 11135609 187 18264194822117121661 11578080 2 17170378625500752749 12107183 9 18189886519081239202 12236239 1 17603864529410189408 12293681 160 18059855013366925513 12390115 104 18342465807248545897 12403259 415 18201437021479249712 12422481 6 16951123941736812597 12788726 201 17681570451665912170 13140716 1 17903076977823984675 13402501 40 18273215318073132784 13540713 5 18192412114153974995 138480 1 17402327075658950603 14790565 3 18196374706551913521 14840074 17 17313394426149878652 15042514 8 18192717971538614899 15183329 4 18339929221586854246 15196674 1 18410290285387215867 15575132 122 17894910676777662853 15629462 23 16844183255261291608 16087824 20 18411132555858144999 17980427 23 17386017173522461629 18608769 82 18338523040314124691 200 152 16056609763654806746 21033648 29 18342449370345673760 21236236 1 18412544340422526915 21267235 1 18338519763486036731 21279426 13 18342182111974300734 21796203 349 16970864406425972667 22122407 14 15646770093776468935 22182313 1 18267045919432642715 23227448 37 18339641247407025964 23366157 5 17826512154605528363 23402539 116 18412259567042704604 23557571 272 18271813466554237660 23559900 14 18272369802527152464 25147074 1 18189035556298603642 283562 15 18411133675984850523 293599 30 18410011013918547601 3004659 81 18336550409644071398 3103668 31 18192699267536647351 3298306 158 18202566159839250622 350125 39 18119243961573331642 4073 2 18261958552983617842 474 4 17749116555936086476 5104073 3 18189337858241126449 5283173 99 18341332279669669912 5486654 2 18411416194184920173 59755656 215 18341615876481388446 59755656 520 18334571326635427590 6327066 14 18261387789804690589 7288768 16 17967534549790399467 7808743 9 18408319999463357880 9709674 26 18199747123499220136 9981440 41 18261114058458803507 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.9 13.29 3.39 0.84 16.26 2.1 0.03 -8.86 3.09 -4.24 -0.17 0.82 -0.1 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1110.442 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.53 10 0.4 11 0.4 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.6 5 0.09 6 0.09 7 0.1 8 0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 17 20 21 22 23 24 rings 6 5 6 7 12 13 14 rings 6 5 6 8 9 10 11 rings 6 8 9 15 16 18 19 rings 25 0 0 0 0 0 0 0 1 12