3564759 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 42 43 44 45 46 47 48 49 50 9 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 14 14 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 24 24 25 25 27 27 28 28 29 26 23 29 15 19 14 15 35 11 19 39 8 10 17 12 18 10 13 15 30 16 31 32 13 33 34 19 20 21 22 36 37 38 40 41 42 23 43 24 44 25 45 27 26 46 26 47 28 48 29 49 50 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 14 5 19 20 23 43 3 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 42 43 44 45 46 47 48 49 50 7.1697 2.4484 -1.8724 0.6582 -1.7052 0.8725 -5.9389 -6.6038 -3.8633 -4.5529 1.6351 -5.8825 -4.4966 -0.3473 -2.3866 3.1133 -6.6894 -8.0868 0.4425 0.3405 3.8296 3.7511 1.7593 5.2033 5.1246 5.8508 2.5846 3.8891 3.7529 -4.0331 1.3242 1.3724 -6.386 -3.98 -2.1993 -7.4158 -7.2093 -6.0219 0.6575 -8.5891 -8.391 -8.4486 -0.1971 3.3351 3.1986 5.7687 5.6291 2.3009 4.8125 4.4483 1.0707 -1.7987 1.1189 0.0883 -1.0454 0.8661 1.1791 -0.046 0.0506 1.2278 2.0499 -1.2221 -1.1734 -1.1784 0.1014 1.7879 2.4513 -0.1234 -0.0276 -2.2783 1.9636 1.3732 -2.4072 1.7214 1.1307 1.3049 -3.119 -2.9384 -2.1277 2.1807 2.4299 2.82 -2.1837 -2.107 -1.8329 2.6148 2.43 3.3201 0.689 0.4458 0.2628 -1.1555 -3.1144 2.2854 1.2369 1.8557 0.8066 -3.6994 -3.3514 -1.7332 0.1523 -0.7482 -0.7384 -1.7559 0.096 0.4148 0.2301 0.1748 -0.122 0.0801 0.0911 -0.0305 -0.1808 -0.0023 -0.2804 0.1073 0.4508 0.3331 -0.5512 0.355 1.2853 -1.056 0.2414 1.3005 -1.0409 0.1373 1.0655 0.547 -0.5557 0.1293 -0.8895 0.8253 -0.0844 -0.3765 0.5045 -0.3518 1.414 0.4634 1.3921 -0.4557 1.3114 0.267 0.7969 2.1977 -1.9812 2.2179 -1.9463 1.9323 0.9264 -1.2808 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003664D700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.0778 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18334579079563080372 10411042 1 17977946775041109466 10674148 151 18410854404895951632 11963148 33 18188764075879933771 12597179 24 18040719203080928242 12788726 201 17346324748289261265 13073987 5 18410579462289944449 13533116 47 18411138004815713747 13617811 41 18041287629065021492 13692114 37 18194676192725466475 14118638 360 18412263926946316681 14170010 4 18333734615329266143 14461889 52 18041287655272603491 14739800 52 18059847364125285657 14849402 71 18411421721781502129 15183329 4 17775290452317006833 1577012 14 18131070403874912345 15927050 60 18339920532183128102 16112460 7 18410295796389705611 17844677 252 18339647729271824081 20771845 171 17603877702117247046 21033648 144 18334850598826698175 21033648 29 18056465387181976344 22182313 1 17677314027200088199 22956985 138 17533760625854277154 23559900 14 17895204285163350639 3411729 13 18409446994771503210 34797466 226 17846224328122809951 350125 39 18337111151213935533 38695281 34 18060139872804511782 4073 2 18187090589470576291 4093350 32 17704076161769052998 4112364 45 17346014750497878890 4340502 62 18410291432575864270 5104073 3 18337680728939984195 5109719 28 18198347462340417153 513532 50 18202292390096770014 5265222 85 17976831105993714364 5385378 56 18408318874440415322 552612 73 18116146663109342213 59755656 215 18410857672268622772 6086070 43 17274523400643140961 70251023 43 18126575514056596374 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.96 18.77 3.22 1.02 23.78 1.66 -0.05 -8.02 2.38 -3.8 0.78 -1.08 -0.16 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1222.811 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 37 73 81 27 29 74 80 64 71 42 32 55 14 84 49 50 15 52 53 46 28 83 35 72 26 67 38 57 75 61 44 20 79 76 48 9 68 59 66 69 17 78 11 6 54 65 45 62 25 43 30 56 41 5 77 21 34 58 8 47 40 60 4 39 10 12 33 31 51 19 13 63 2 36 82 22 23 3 18 70 7 24 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.15 11 0.44 12 -0.15 13 -0.15 14 0.12 15 0.54 16 -0.14 17 0.14 18 0.14 19 0.62 2 -0.28 20 -0.11 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.01 3 -0.57 30 0.15 33 0.15 34 0.15 35 0.37 39 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 6 -0.73 7 -0.14 8 -0.14 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 23 27 28 29 rings 6 16 21 22 24 25 26 rings 6 7 8 9 10 12 13 rings 29 0 0 0 1 0 1 0 1 4