442424 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 8 8 8 8 8 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 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 16 16 16 10 14 10 26 13 27 15 16 15 7 9 10 17 8 12 18 11 19 20 11 13 21 22 14 15 23 24 25 28 29 30 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 6 7 9 10 17 1 1 7 6 12 8 18 2 1 10 1 2 6 21 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 0.2189 2.5249 3.7832 -2.8215 -3.5925 1.1686 -0.2307 -0.0963 2.0569 1.2884 1.3585 -1.2984 3.5227 -1.0313 -2.7038 -4.1476 1.3703 -0.4264 -0.3679 -0.7091 1.3173 1.7869 4.0033 3.9989 -1.7796 2.6511 3.3735 -4.1048 -4.5304 -4.8056 -2.3931 -2.0867 1.1781 1.0685 -0.777 -0.1155 0.5063 1.4021 0.9127 -1.5079 1.7344 -0.5292 0.9637 -1.8385 -0.1213 1.6035 -0.1721 1.1478 0.8928 2.3036 -1.4447 2.5358 0.0293 1.7723 -2.6198 -1.8886 2.0238 2.5535 1.7884 0.9194 -0.0601 -0.1201 -1.3141 -0.6498 0.5163 -0.3479 -0.134 1.1067 0.3092 0.2992 1.1034 -0.0258 0.065 -0.0267 -0.0065 -0.7146 -1.4255 -1.0067 2.038 1.0062 1.3942 1.6882 0.367 0.6297 -0.0397 -1.063 -1.5652 -1.2539 0.2936 -1.2588 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C03800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.8573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18335414630721513381 10967382 1 18413105039449049378 10980938 120 18413105060934747187 11471102 20 18341041913920635461 12173636 292 18047189932205512980 12654215 9 18339070476360018561 12932764 1 18130219454140066101 13380535 21 18410016567211190459 13380535 76 18410850005678360730 13464514 151 18270964514533767053 14617773 55 17487627329079679296 14911166 2 18201163242851921972 15219456 202 18334857186863190595 15279308 100 18340199807930205320 15490181 7 18126551556021585443 15775835 57 18413109485125316039 16945 1 18267856357995807056 18186145 218 18059858410533107681 20233049 118 18410287043056445384 20645476 183 18042411407811348318 20645477 70 18271518685732044543 21501502 16 18336535062929363719 2334 1 18270685255512008200 23402655 69 18271229527391410549 23419403 2 16968802886141498384 23493267 7 17967252022171791192 23526113 38 17558830834843478976 23559900 14 18129953407520001572 25 1 18413105044007916557 2748010 2 18411702088582537263 3071541 158 18119243965657289518 3071541 37 18409166571618473558 353137 74 18272660029951016720 5255222 1 18268985556616998019 53812653 166 18270963569413745130 63268167 104 18272089383458171643 7364860 26 18270394975820834942 81228 2 17260175022349397411 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.93 5.98 2.3 0.93 2.38 0.96 -0.01 -2.55 -1.63 -0.37 0.15 -0.25 -0.4 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 633.218 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 9 8 5 12 2 10 11 4 7 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.56 11 -0.29 12 -0.12 13 0.42 14 -0.07 15 0.71 16 0.28 2 -0.68 22 0.15 25 0.15 26 0.4 27 0.4 3 -0.68 4 -0.43 5 -0.57 6 0.14 7 0.14 8 0.14 9 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 5 6 7 8 9 11 rings 6 1 6 7 10 12 14 rings 16 3 3 0 0 0 0 0 1 1