60651621 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 16 8 8 8 7 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 2 2 3 3 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 6 8 9 10 20 31 20 7 8 7 11 12 9 21 22 15 16 13 23 14 24 14 25 26 18 27 19 28 18 19 20 29 30 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 2.5544 -0.3785 -6.3857 -6.7636 2.591 4.0681 3.8888 1.8113 0.3613 -1.7414 5.3239 5.0075 6.4144 6.2605 -2.5339 -2.3383 -4.5202 -3.9232 -3.7277 -5.9688 0.1163 0.1433 5.4514 4.8986 7.3952 7.1201 -2.0741 -1.7881 -4.5228 -4.152 -7.3637 0.889 0.4194 -1.176 0.7145 -1.0404 0.504 -0.5586 -0.3564 -0.5985 0.2994 1.0995 -1.0404 0.6037 -0.4523 1.2557 -0.779 0.0552 1.1336 -0.9011 -0.0712 -0.6141 -1.579 1.9243 -1.8649 1.0505 -0.8247 2.0978 -1.5575 1.8893 -1.7552 -1.2519 -1.277 0.1391 -0.6123 0.5917 0.4341 -0.5467 0.3441 -0.3703 -0.5327 0.1213 -0.7474 1.0579 -0.0285 0.8629 0.7564 -0.5317 0.0852 0.7384 -0.5498 0.0652 -1.6028 -0.089 -1.4418 1.7568 -0.1691 1.4133 1.2665 -1.0486 1.2388 -1.0702 -0.62 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039D786500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.3269 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16916775315245739858 10354089 29 18260550026695277676 10688039 33 16877940521371241956 10968037 39 18344147003777469599 11315181 36 18413390956213280417 11646440 116 16415202294871296306 12107183 9 17617376182589834306 12166972 35 18333450958515158500 12236239 1 18408040710487753295 12390115 104 16773250474593073313 12516196 113 15502376729343148462 12596602 18 18114183059515773466 12616971 3 18260547856945645903 12730499 353 15267348418383055892 12916748 109 16774080657321753104 13073987 5 16988572247022173539 13167372 99 18187365385203526693 13533116 47 18186798050689584314 13668630 136 17167582678473077579 13685833 64 16298387950527383608 13914758 101 17385716955561899389 14170010 4 17313104176881815028 1420 363 16128658556587190407 14251764 18 18333731330043268476 14251764 46 16298103189800471140 14848160 23 16298390166588155169 14933364 13 13542467566108266099 15183329 4 8430317939535427843 17844677 252 13840268078593892214 19377110 9 18342185431693513217 19489759 90 18131633378753787259 200 152 18040431088021038565 20281389 69 18410291406679823512 21033648 29 16588290731294485732 21065198 48 18337391539484656176 221357 26 13183022900031313866 2215653 11 14923941245323685395 22224240 67 17968092054215419058 2297311 6 16988571203498153497 23198884 109 12895074020404806935 23402539 116 18341889714710932151 23536379 177 17894910715769282745 23557571 272 17131846343057543176 23559900 14 17917423272383142153 26918003 58 17095248024647726673 300161 21 18410571786149359718 34797466 226 17060345158270614124 3545911 37 16200433572163566172 4073 2 17023474152334330274 4325135 7 18343022189811758652 5104073 3 18041562550379944034 542803 24 18411982459799839862 59755656 520 17821725070252229723 67856867 119 18337954618039780661 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.85 18.58 1.21 1 5.48 0.05 0.02 -0.13 -2.27 -0.33 -0.02 -0.24 0.07 -1.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.024 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 69 42 16 75 40 66 57 7 8 49 48 84 51 23 50 35 11 32 62 13 85 26 88 22 54 28 4 79 74 2 63 17 46 39 14 76 44 3 89 9 52 55 70 25 15 64 20 77 45 56 71 58 19 43 59 33 80 6 53 30 60 10 21 67 18 91 73 5 29 47 31 38 12 68 65 83 27 37 41 86 24 82 81 34 87 61 36 78 90 72 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.08 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.36 20 0.63 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.5 4 -0.57 5 -0.57 6 0.04 7 0.23 8 0.2 9 0.46 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 20 anion 5 1 5 6 7 8 rings 6 10 15 16 17 18 19 rings 6 6 7 11 12 13 14 rings 20 0 0 0 0 0 0 0 1 1