62277 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 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 17 19 19 13 14 15 28 16 29 17 30 18 19 33 12 14 15 12 16 18 13 14 17 18 19 27 13 20 21 22 23 24 25 26 31 32 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 8 9 13 20 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 0.8638 3.4195 0.425 -1.1622 3.5119 -2.3067 -5.4192 1.2118 -0.8444 2.4488 -3.202 0.325 1.2183 2.4767 0.809 -0.6358 3.5712 -2.1369 -4.5737 0.0992 1.6387 -0.0393 -1.1772 0.4155 3.5172 4.5082 -3.0345 0.1479 -0.7721 4.2741 -4.6976 -4.8097 -6.3327 -1.647 1.128 3.4099 -2.1021 -2.3571 0.9059 -0.7787 1.2685 -0.0082 -0.4921 -0.2865 0.4872 -0.6895 0.6831 2.5398 -0.797 -1.4002 0.2524 -0.1165 1.0475 2.9842 2.3753 -0.3123 -0.8747 -1.9179 -0.8423 -0.8431 4.2467 -2.4535 -2.9502 -0.5482 0.9515 -0.6482 1.6272 -1.0146 0.2496 -1.1105 -0.5509 1.5021 -0.7486 -0.2312 -0.0605 0.3604 -0.2471 0.5991 0.9518 -0.3717 -0.7973 -1.2878 0.4892 0.4685 0.1723 1.5117 -1.3541 -1.4678 -2.1064 -1.5731 1.4513 0.4055 -1.077 -0.1609 -0.2924 -0.4382 1.1698 0.1953 -0.4425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F34500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.7772 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.027 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18040996258419817209 11578080 2 18055886875823829688 12236239 1 18343302565276718072 12423570 1 15302248399101749232 13538477 17 18200026386467605111 13581323 91 17632570530994653066 14251717 144 18186517713425389715 14993402 34 18342746233984132853 16945 1 18341059617591330208 19422 9 18341057323878217306 20645476 183 18270683211387260823 20645477 70 18260828198315000259 22892500 29 17967808397015611141 23419403 2 13782740526543239296 23598291 2 18340217288520797433 25 1 18043251438721151556 2748010 2 18115300069384015220 3060560 45 18187078490067395263 34934 24 18340485676916903196 465052 167 18411705409109468727 474 4 18122623031230853648 6992083 37 18272093768440406610 7364860 26 18340483494830917256 77492 1 18343310253273628233 7832392 63 18269834388062308460 8272917 22 18187365385794006507 9981440 41 17331670761645576120 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 330 7.08 2.5 1.19 7.71 1.53 -0.1 -2.91 0.95 -1.86 0.31 0.09 -0.26 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 667.924 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 37 24 43 35 19 22 39 12 15 31 9 33 36 20 42 38 40 7 11 32 14 41 30 17 16 28 8 44 10 21 25 5 34 29 27 23 6 13 26 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.42 11 -0.73 12 0.66 13 0.57 14 0.69 15 0.58 16 0.58 17 0.58 18 0.69 19 0.58 2 -0.57 27 0.37 28 0.4 29 0.4 3 -0.68 30 0.4 33 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.68 8 -0.66 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 5 8 10 12 13 14 rings 19 1 0 1 0 0 0 0 1 2