19654179 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 16 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 11 7 8 11 11 16 33 5 6 9 20 7 21 22 8 23 24 25 26 27 28 10 29 30 12 13 14 31 15 32 17 34 17 35 18 36 37 38 19 39 40 41 2 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 2 1 2 1 1 1 1 1 1 1 2 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 3.7131 1.7168 3.7787 -1.1492 -0.2782 -0.3418 1.017 0.9543 -2.4101 -3.4939 3.0299 -4.4105 -3.5824 -5.4155 -4.5874 5.1899 -5.5038 5.6167 6.1563 -1.4303 -0.0377 -0.8304 -0.9162 -0.101 0.7779 1.62 1.5238 0.7416 -2.1935 -2.7967 -4.3508 -2.8824 3.3328 -6.1289 -4.6577 5.7549 5.359 -6.2865 5.497 6.4556 6.3078 -2.1683 -0.8363 0.2586 -0.952 -2.2158 0.2824 -2.0532 0.4046 -1.1011 -0.1591 -0.8494 -0.5616 1.1171 0.312 1.9907 0.4383 1.5881 1.7803 2.7248 -0.8241 -2.4227 -3.0823 1.2023 0.21 -1.9409 -2.9607 1.2461 0.6177 -0.9507 -2.1266 -1.5523 1.4416 0.9746 -0.0012 2.9836 -0.3391 0.3297 2.2682 1.9896 3.6785 2.5666 -0.786 0.3218 0.293 0.0121 -0.0776 -0.4221 0.7139 0.3752 -0.8358 -0.3883 -0.0165 0.5831 -0.9444 0.9984 -0.5289 0.0166 0.4425 0.5109 -0.2679 1.0673 -1.1283 0.3047 -0.2782 -1.4906 1.7795 0.641 -0.0315 1.4292 -1.9014 -0.762 1.0259 -1.7096 0.8575 1.7551 -0.9634 0.542 -1.0603 0.7655 1.5712 0.1528 -1.3299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012BE62300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.3004 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113058250810348097 10493431 412 18334575771541554215 10692045 39 17895458251702401186 11796584 16 13110948808633267669 12390115 104 18340778120923297403 12403259 118 16443061682015128999 12403259 415 18260829246022874062 12555020 224 10952050052673895997 12596602 18 17603299349752018345 12633257 1 15502386624773750687 12788726 201 16917077611643438874 13675066 3 18408326562268468103 13955234 65 18116430345720523970 14790565 3 18340489967299205024 14848160 23 8862937264899256189 15048467 5 18342738537545247600 15081414 286 18411985745619191596 15183329 4 15913333485380814448 15188451 53 12396294885194544153 15196674 1 18410853231267300367 15501527 16 18410574006637084008 17349148 13 11025804154229283447 17844677 252 18339085869549278709 17862501 102 11530478921910680654 17870717 6 12967126117016451773 17959699 21 18412542111492853440 18222031 100 11240001153046043930 18785283 64 17387148639469906917 19784866 34 18408036312531263802 200 152 10953753196628107687 20281389 69 18334011679126819176 20621476 91 16008753545519633793 20645477 56 18409163328944590871 20645477 70 17846504682076457966 21150785 3 17774995813249456429 21304253 335 18334016133635679212 22224240 67 18113338626744922995 22849339 104 14907602554454630013 23272321 79 18408321120323078509 23402655 69 18131627894138832414 23559900 14 18130503055632659510 25122255 55 9079115583062886985 2838139 119 18341603872116588532 2916195 48 18408321111770047792 293599 30 18412826901925704226 3014063 24 11025796521993738849 350125 39 18341893060849346347 5104073 3 18113900408002899555 543368 44 18131349739114001321 59682541 52 17131567059320989924 633830 44 18339353072249899583 636775 72 18125715940946013232 76465 3 9079121063778350982 7808743 9 18337666516049396834 90127 26 18335427815954685499 960060 61 15267063627565037310 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 384.9 15.02 2.61 0.91 5.15 0.33 -0.03 11.96 1.14 2.84 -0.22 -0.48 -0.04 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 776.108 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 78 31 76 93 9 56 6 24 29 68 87 57 8 90 22 49 84 13 82 89 70 59 60 38 69 14 26 63 40 25 51 86 35 32 73 54 20 15 53 48 37 42 43 18 11 19 83 39 10 45 65 88 64 2 4 77 7 92 46 28 44 79 34 12 85 58 5 71 27 30 47 62 52 66 74 23 55 61 75 50 41 21 81 72 80 16 67 91 3 33 17 36 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 25 1 -0.38 10 -0.14 11 0.5 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.44 17 -0.15 18 -0.29 19 -0.3 2 -0.66 3 -0.73 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 38 0.15 39 0.15 40 0.15 41 0.15 7 0.3 8 0.3 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 19 hydrophobe 1 3 donor 6 10 12 13 14 15 17 rings 6 2 4 5 6 7 8 rings 19 0 0 0 0 0 0 0 1 2