65067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 4 5 6 14 7 15 6 8 7 9 10 11 9 16 17 12 18 13 19 14 20 15 21 22 23 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 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 0.0008 3.7767 -3.7761 1.2299 -1.2296 2.599 -2.599 0.7119 -0.7128 3.1553 -3.1558 4.5668 -4.5673 5.0357 -5.0355 1.3049 -1.3065 2.5997 -2.6004 5.2062 -5.207 6.0574 -6.0572 -0.8227 1.1301 1.1299 0.3257 0.3246 -0.0322 -0.0325 1.5552 1.5547 -1.2726 -1.2726 -1.2686 -1.2683 -0.0255 -0.0252 2.4256 2.4247 -2.1536 -2.1537 -2.1329 -2.1324 0.2595 0.26 0.2074 0.4295 0.4301 -0.1129 -0.1122 -0.0114 -0.0122 -0.4555 -0.4551 -0.2349 -0.2357 -0.0413 -0.0415 0.3225 0.3231 -0.7083 -0.7077 -0.5321 -0.5331 -0.1648 -0.1649 0.5301 0.5313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE2B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.1795 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 17489588961309028529 11046707 91 18408885131344418517 11132069 177 18408039598059601045 11401426 45 18334573542743379085 11543360 7 13551481387938664371 11806522 49 18408322219729185293 12032990 46 18407478855671851708 12107183 9 17623298169048914355 12236239 1 18343303682675070715 12251169 10 18131069359074025397 13167823 11 18342174474905263095 13288520 33 18410013221447244359 13583140 156 15482659178779961375 13675066 3 18410575106433444489 13690532 89 18334295378922768023 13760787 5 17676777534250607829 13862211 1 18260824903811431290 14115302 16 17168434843155725038 14123238 8 18343864428619315542 14252887 29 18201727227987361758 14943859 89 8646768897990903109 15196674 1 18410293613981348567 15536298 74 18413108385381670600 17804303 29 18342178873299751917 17834072 33 18341895229158835012 17834072 8 18187076240200702389 17862501 102 18341894104056550187 1813 80 17676212355193258092 18186145 218 16081372985330029717 18522853 276 18412827997332379233 187816 3 16805325487226437416 18785283 64 17985529286214147864 19141452 34 18342175587802907431 200 152 18272931622065268459 20281475 54 18408324418773708973 20374829 77 18260544511150278027 204376 136 14117798028869065453 20645477 70 18341896256009732662 21267235 1 18409739460205676779 21501925 9 18409729594607645788 221490 88 18043821002876664531 22485316 2 18410854352037194431 23402539 116 18335415755454149927 23557571 272 18339367362017173252 23559900 14 18343015618643911576 239999 70 18273502260870324254 26918003 58 18130786750231177915 2871803 45 18187361000368724506 42 15 18341896294326373221 4214541 1 18412826854718260105 4463277 17 18334859415471500684 5104073 3 18412826884476810576 5374978 207 18408598167705549936 5924683 9 17632286943595887135 69090 78 18412822503890106342 7495541 125 16558461010892392771 77779 3 18342458136072776192 83771 10 18408321077331311580 9709674 26 18410580573990583494 9971528 1 18260829323543710524 9981440 41 17255962797851991489 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 320.24 11.16 1.62 0.71 0 0.11 -0.02 -2.68 -1.41 0 0.11 0 0.07 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 668.74 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.11 15 -0.11 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.08 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.08 4 0.04 5 0.04 6 0.04 7 0.04 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 5 1 4 5 8 9 rings 5 2 6 10 12 14 rings 5 3 7 11 13 15 rings 15 0 0 0 0 0 0 0 1 1