3801816 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 8 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 24 11 12 21 38 25 26 39 26 22 36 37 8 9 10 11 13 12 14 15 16 17 18 20 27 23 28 19 29 24 30 21 31 25 32 22 26 21 33 24 25 34 35 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 2 1 2 1 1 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 3.2203 3.7404 2.8598 -3.7297 -5.3128 -5.1443 0.4071 1.26 1.0083 -1.0342 2.6241 2.4527 0.7437 0.262 -1.9255 -1.4872 3.4592 3.0616 -3.2953 1.5738 2.932 -3.7612 0.852 -2.857 2.3044 -4.2142 -0.3113 -0.8045 -1.5429 -0.794 4.52 4.1258 1.1442 0.2887 -3.2063 -5.8231 -5.4619 3.2065 -4.3537 -0.179 4.528 -4.8704 -0.4306 0.7856 0.2713 -0.0156 1.192 -1.2307 0.0588 1.0468 -1.3272 2.494 -2.4906 0.1057 0.0815 2.1596 -2.5155 0.1765 3.6098 3.4425 0.1998 -3.6862 0.1524 -3.7832 0.2247 2.6692 -2.4807 0.1011 0.0459 2.0239 -2.59 4.6041 -4.6072 0.1702 0.2953 0.2849 5.334 -0.3939 0.2581 0.3038 0.2352 2.5031 1.4164 -1.3092 -0.2607 -0.1163 -0.139 -0.5265 0.1357 0.1276 -0.2247 -0.2655 0.5372 -1.8386 0.2772 0.2511 0.2839 -0.0843 0.1667 -1.0308 -0.1458 -2.092 0.1232 1.4142 -0.4201 -0.462 1.5555 -2.6752 0.4734 0.4477 -0.1736 -0.2413 -3.1213 -0.561 -2.2696 0.1973 3.2592 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003A02D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.5287 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.01 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18117301330532813156 10411042 1 17979062791600105966 1100329 8 18339070605979248770 11582403 64 16378540200719169349 11640471 11 17703519864967964273 12160290 23 17190356017142888036 12236239 1 17704065192533088711 12390115 104 17834687363103227556 12553582 1 18196370312737176646 12788726 201 16966315700708706091 13009979 54 17632006438907277383 13134695 92 18265328400459677214 13140716 1 18338515373813000666 13583140 156 18266190448310537417 13690498 29 17335914383145934550 138480 1 18267011765989257534 14363568 33 18337681832329918694 14787075 74 17625254595989092111 14790565 3 18410584994013396364 14844126 61 17114356166702734002 14955137 171 18337399253737017370 15230672 131 18118123800761551620 15324884 4 17748821900253527063 15842332 3 17917700319290586839 16087824 20 17115217071644258373 17138139 8 17196542908911583607 1813 80 17914056391411309718 19319366 153 18201443639881441049 19591789 44 18192995048463208278 20101258 96 17764024671294935114 20505436 4 17845384400107683453 20645477 70 18262222353378712135 20739085 24 18056765329747815350 21041028 32 17978513031411635542 21120745 212 17618807764352348262 21756936 100 17771357653374217840 21796203 349 18193579790933419330 2255824 54 18342170064242732814 23557571 272 17167868556418721461 23558518 356 17836651095154210574 23559900 14 18337379453605193919 23845131 108 18192995056836917299 23929065 36 16976437255589340952 3091708 16 9616590930516370216 3178227 256 18336560373487897248 350125 39 17688306107136708500 3886686 26 17333043975102997528 458136 41 18335993055104264884 474 4 18341888649195181909 513202 73 17263567599705471718 5309563 4 18122060893031564759 59755656 520 17981340189518971980 621550 5 17679038001461225503 633830 44 18130801104117792133 6443956 14 18193267490680285270 79837 15 17906729555292876200 81228 2 17255661016284936504 8272917 22 18412822478304672453 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.74 8.24 5.3 1.38 9.83 1.77 0.09 -2.72 1.85 -10.14 0.44 2.56 -0.06 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1132.307 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.16 10 0.03 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.09 2 -0.53 20 -0.15 21 0.08 22 0.1 23 -0.14 24 -0.15 25 0.54 26 0.63 27 0.15 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 0.4 37 0.4 38 0.45 39 0.5 4 -0.65 5 -0.57 6 -0.9 7 -0.06 8 0.03 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 12 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 4 5 26 anion 6 1 7 8 9 11 12 rings 6 10 15 16 19 22 24 rings 6 8 11 13 17 20 21 rings 6 9 12 14 18 23 25 rings 26 0 0 0 0 0 0 0 1 11