23540341 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 8 8 8 8 8 7 7 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 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 16 18 18 19 19 19 20 20 21 21 22 23 23 23 24 12 18 17 19 17 25 41 25 8 10 14 22 24 9 12 11 13 11 17 26 15 16 27 28 29 30 16 31 32 20 21 23 33 34 22 35 24 36 25 37 38 39 40 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 -1.1887 5.024 3.5755 -5.3469 -3.1832 1.5586 -4.9313 0.8098 1.5542 2.7471 2.7739 -0.4564 1.0104 1.1593 -0.9755 -0.255 3.7597 -2.4268 6.1224 -2.5763 -3.5281 -3.8381 7.411 -4.7473 -4.0522 3.5783 1.5612 0.6018 2.0355 0.5496 -1.9509 -0.6783 6.147 5.9956 -1.7318 -3.4403 7.3916 7.5408 8.2729 -5.637 -5.4794 -0.8946 0.6371 2.2599 2.1258 2.0439 0.0405 0.6722 -1.0011 -1.5867 0.1333 -0.8604 -1.4649 -2.6896 0.9202 -2.5601 -3.1645 1.1091 -0.3768 1.5276 0.4044 -0.6343 0.9008 0.8266 -0.0916 1.723 -1.0514 -3.1705 0.3552 1.3221 1.7236 -2.9653 -4.0164 1.8112 2.4252 0.6371 -1.2403 0.5198 -0.0837 1.4801 -0.2628 2.6803 -1.5005 0.0713 -0.6555 1.5604 2.2516 -0.622 -0.5073 -0.1222 0.9042 0.051 1.0023 -0.4961 1.5922 -1.7019 0.2004 1.2287 -0.2164 -1.1712 -0.1561 -0.0307 -1.9801 0.2546 0.2179 -1.6075 1.433 1.7005 2.3955 -2.4505 -2.2128 -1.2823 -0.0594 1.7544 -1.214 0.4589 0.6098 -2.8749 1.2688 -0.3765 0.0562 -2.2045 2.3587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0167327500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3362 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.911 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18188772730185624586 10493431 412 18040991873553795710 10670039 82 17704066283444699897 10906281 52 18336839684233841292 1100329 8 18042685177590824268 11045977 3 14706924072797991300 11049842 53 16914813622934938511 11640471 11 18271523079573167763 1200032 147 17415867724695268601 12107698 1 17845367924296644165 12236239 1 18342167852255343711 12390115 104 18187937239051199486 12633257 1 18115012117807443428 13583140 156 16009019614190326860 13631057 29 18191577752564449655 13965767 371 17768533785881794953 14739800 52 17701228495736321034 14955137 171 16008748014102787022 15183329 4 18410852162637829070 15475509 8 18339656551398732396 17357779 13 12751240298278052714 1813 80 17692525615915739822 204376 136 18113330925209346871 20739085 24 17896327908921642828 21033648 29 17750772476578154492 21033650 10 17060618901784004867 21236236 1 18041836358692954630 21756936 100 18343024410341583707 22182937 141 18189902096067628786 23198884 109 17917991706898783654 23536364 44 13398364442273713474 23559900 14 12391215167735049118 2838139 119 18060700623982577504 3009799 131 14189576334643408510 335352 9 18041267856047952798 350125 39 17751925967085568783 38570 142 18270136620694964822 397830 11 13984949584362929948 4098825 35 16486988270882366565 437795 51 16226323708866844570 445580 204 18131069333589389672 474 4 18408600332126467219 5104073 3 17751631286176472432 57527293 21 15937562375355672881 5937810 71 17826249655865613548 59755656 520 18408602586689184470 6328613 192 18189900988905615708 633830 44 18341054017033279679 7226269 152 18412543241317594328 7808743 9 17561086843957469705 9981440 41 18060426845239101798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 475.18 12.86 2.8 1.75 13.06 1.84 -0.21 -11.03 -0.93 0.02 -1.45 -2.64 -0.41 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1039.33 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 68 18 35 69 45 17 75 76 63 44 47 38 53 74 57 27 25 11 15 9 58 32 67 29 66 40 23 16 64 20 12 41 65 13 30 54 50 60 34 49 62 8 24 48 31 55 56 21 59 22 61 72 71 33 7 52 70 73 26 4 42 43 5 36 46 14 10 28 39 6 37 51 3 19 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.17 10 -0.24 11 -0.15 12 0.08 13 -0.15 14 0.26 15 -0.15 16 -0.15 17 0.81 18 0.08 19 0.28 2 -0.43 20 -0.15 21 -0.15 22 0.4 24 0.16 25 0.63 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 35 0.15 36 0.15 4 -0.65 40 0.15 41 0.5 5 -0.57 6 0.05 7 -0.62 8 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 3 4 5 25 anion 5 6 8 9 10 11 rings 6 7 18 20 21 22 24 rings 6 8 9 12 13 15 16 rings 25 0 0 0 0 0 0 0 1 1