53558289 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 8 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 20 9 6 9 21 7 8 10 34 35 7 10 12 8 11 9 15 17 13 22 14 23 16 19 18 20 16 24 25 18 26 27 28 29 30 31 32 33 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 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 -0.727 1.439 0.4169 -1.6376 -1.8622 2.3201 -0.4085 1.7965 0.0766 -2.4325 3.6964 -2.6646 4.5643 -4.0375 2.6776 4.0557 -3.8054 -4.6078 6.0363 -4.8963 1.8225 4.0883 -2.2228 2.2954 4.7221 -4.2629 -5.6763 6.3425 6.3284 6.5897 -5.7755 -4.3492 -5.2341 -2.0691 -0.6406 -2.2059 -1.6238 0.7729 2.1522 0.146 -0.6622 -0.1235 0.5304 -1.4276 1.251 -0.8969 -0.7319 0.0763 -0.5048 1.4995 1.2738 1.4784 0.6004 -0.1622 -1.4421 -2.4834 -1.832 -1.592 2.4368 2.0399 2.3355 0.7874 -0.6673 -0.7819 0.7794 -0.9303 -1.862 -2.2628 2.9482 2.0101 -1.2275 -0.7069 0.327 -1.4117 -0.0371 -0.2062 -0.121 0.2926 -0.7338 -0.6687 -0.2218 0.6916 0.2697 0.7885 0.783 0.7713 -0.5718 0.1569 0.2578 1.5682 -1.0889 -0.6146 1.1898 1.18 1.1593 -1.0594 0.2235 1.1792 -0.5969 0.1741 1.9743 2.4192 0.9277 -1.8627 -1.4983 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03313C1100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.8446 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18337663226890672456 11578080 2 16083321143819970390 12236239 1 15357701881480378689 12403259 118 18259697921625629532 12403259 415 18342734135378057008 12403814 3 18410569613312619871 12507557 5 18343584044527544129 12507560 40 18408321111764961432 12596602 18 16515688874679466928 13140716 1 18058723753736418858 13214271 11 18335419058980345893 13583140 156 17677591147085299580 13675066 3 18410291432496664946 14289901 80 17458068127266629824 14341114 176 18259990392029562016 15099037 37 18187367649278434787 15196674 1 18201432640601856426 15219456 202 18411700954911338885 15295992 7 16701454709892664074 15309172 13 18131071536902103679 16988056 13 13928874074006988029 1813 80 14129343919026477570 18186145 218 17704070711629484312 18222031 100 14562807789726793154 19433438 28 18334293184331825040 19489759 90 17603302652903141059 200 152 17775277249513542565 20261772 1 18340769346284129542 204376 136 18059856181392378983 20645477 56 18270950349895096872 20645477 70 17987794099197977646 21033648 29 18272072890763195408 21065201 7 17822008666430405985 21267235 1 18272097055214286886 21682296 61 17986681363767259078 22079108 93 17203046395735942635 22122407 14 17131567097891235121 22182313 1 18340770321542250204 22224240 67 18131355232867867803 22854114 59 18343586247956328595 2297311 6 18114189622236500188 23402539 116 17821444668832063831 23557571 272 18114747040609778101 23559900 14 17969507004604033534 23569943 247 16413810184961565750 335352 9 18202280304311765916 350125 39 17986105438252905710 5104073 3 18337391526320186571 602551 16 17603591862752286722 69090 78 18201431506245395166 7495541 125 18260269672446886848 81228 2 17622416738680851655 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 390.78 11.13 1.86 1.1 4.59 0.03 0.02 0.14 3.41 -0.85 -0.45 -0.72 -0.11 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 861.413 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.1 11 -0.15 12 -0.15 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.55 20 0.14 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.63 34 0.4 35 0.4 4 -0.9 5 0.09 6 0.12 7 0.36 8 0.18 9 0.63 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 2 3 6 7 8 9 rings 6 5 10 12 14 17 18 rings 6 6 8 11 13 15 16 rings 20 0 0 0 0 0 0 0 1 188