57490530 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 8 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 18 18 18 19 19 20 20 21 22 23 24 25 25 25 24 7 8 11 8 10 9 17 14 17 32 17 21 9 10 12 15 26 13 27 16 28 16 29 19 20 21 30 31 22 23 24 22 33 23 34 37 35 36 25 38 39 40 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 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 32 33 34 35 36 37 38 39 40 6.2405 -2.7055 -3.959 -0.7659 1.2474 -0.7464 -2.7557 -3.455 -2.1076 -3.5296 -2.0577 -3.5481 -2.1501 2.1867 -2.8296 -2.9237 -0.1577 4.0496 1.8212 3.4835 -2.0887 2.7527 4.415 5.0209 4.5628 -3.8025 -1.5033 -4.1222 -1.6687 -3.9071 -2.9833 1.6547 0.8403 3.7802 2.448 5.4197 -2.5687 4.3446 3.6816 5.36 1.4714 0.9379 1.3546 -1.3842 -2.4864 -3.7186 -0.2307 1.8759 -1.4635 0.0514 1.2147 3.184 2.449 -1.452 -2.6187 3.4584 -2.532 0.597 -0.1293 -1.7501 -3.7263 0.8951 -0.7256 1.6653 3.0628 -0.6153 0.4261 3.9448 2.7138 -2.6694 4.4473 -3.4069 0.1431 -2.7766 1.9139 -0.9766 -4.6794 3.6491 3.0115 3.5486 -0.124 0.1096 -1.6956 -0.1082 0.3788 0.4902 -0.6061 -0.5956 -0.225 -1.7071 1.3103 -0.0358 1.8312 0.2104 -0.0038 1.1258 0.247 -0.1253 0.4606 -0.2079 0.3549 0.2928 -0.3757 -0.2989 -0.7026 -2.513 1.8027 -0.5528 2.7647 -0.099 1.5674 0.514 0.8326 -0.408 0.5164 -0.7061 0.5499 0.1933 -1.3478 -1.2733 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036D3C6200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.2461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335134306495156508 10670039 82 18047770470746512676 10937287 8 18267024955564973609 11059048 146 18341063921280546564 11135609 187 18336533929538558997 11582403 64 15866849329593902823 12107183 9 18189037717579640554 12788726 201 18190732223078591283 13627167 48 17756452687303116444 138480 1 16969425111081347163 14251764 38 18341896281779185774 14251764 75 17984151352978246841 14468879 13 17243005757951218141 14767858 380 18268688607611514535 14787075 74 18341038646062622055 14848178 96 18337384951115853684 14931854 50 18271515434014819565 15420108 30 15683096506734274522 15463212 79 18187074066171777738 16992787 43 18339073909051589013 16994733 274 16444444829853277439 20510252 161 18337389452199849555 20531524 4 17985805224560879896 20775438 99 16690992981588587095 21049683 271 17326056646947811231 21095088 737 18341609334613388537 21304253 13 17978521059407872643 21864079 5 18339926991591381994 22182937 141 18409735032263245235 22907989 373 18271523186604504235 22956985 138 16099389900975898682 23845131 108 18045228146475679299 283562 15 18262798592046116371 4258327 124 17459200718690283509 469060 322 17896334677916838579 474 4 17978506434732142139 48014 12 17753055187699022996 5048184 11 18340489945782203120 6034566 193 18334870389361329669 6299153 45 18261662685518621202 633830 44 18126565622049945287 6371009 1 18121194524880648952 7288768 16 18114190704752706755 9980921 221 18124907710000463228 9981440 41 18410283696997483963 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.71 10.63 4.92 1.18 14.08 1.08 0.04 -8.28 2.69 -3.12 -1.09 -1.36 -0.71 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1074.129 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 30 23 46 20 2 28 29 38 16 37 56 55 6 21 35 9 33 54 13 22 50 26 42 12 4 39 36 47 53 15 5 14 40 43 11 18 52 24 44 48 3 34 27 41 49 32 31 8 51 45 7 25 19 57 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.57 10 0.08 11 -0.18 12 -0.11 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 0.72 18 0.09 19 -0.15 2 0.33 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 0.42 25 0.06 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 -0.6 6 -0.62 7 -0.2 8 0.14 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 4 acceptor 1 5 donor 3 2 3 8 cation 4 4 5 6 17 cation 5 2 3 7 8 10 rings 6 14 18 19 20 22 23 rings 6 2 8 11 12 13 16 rings 6 4 6 9 15 17 21 rings 25 0 0 0 0 0 0 0 1 11