73675 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 14 9 9 7 7 7 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 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 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 -0.0687 2.014 -5.9356 2.183 2.7313 4.2925 0.7272 0.5781 -1.9326 0.153 0.4278 -2.6637 1.2132 -2.4877 0.9129 -4.0293 1.6982 -3.8533 3.0935 1.5481 -4.6241 4.0222 0.5326 0.3497 -0.2761 -0.3437 1.2135 -0.0602 -2.2219 1.3484 -1.9159 0.797 -4.63 2.1931 -4.3171 2.8582 4.7901 -0.7892 4.7421 -0.2514 -2.0811 -2.9211 -1.6705 -2.0369 0.9313 -0.6175 -1.3554 1.5182 0.269 1.6317 -1.3863 2.8055 0.394 2.9189 -1.2612 -1.3408 3.5058 -0.3712 -2.6341 -1.7795 -3.0498 -2.3525 -0.6712 -1.4012 0.9948 0.8734 1.2046 -2.0886 3.2626 1.0866 3.4647 -1.8569 -0.6013 -3.1429 -0.5772 0.4146 0.5212 0.435 -0.4372 0.6723 0.5924 -0.2689 -0.2276 -2.36 0.9875 -0.9827 -1.2944 0.7682 1.2184 -0.7273 -1.0635 1.0236 1.0932 0.1929 0.2759 -0.2566 1.6393 0.414 -2.4979 -3.0544 -2.6245 1.8065 -1.7698 -2.2846 1.366 2.1966 -1.3094 -1.8613 1.8043 1.8457 -0.82 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011FCB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.4105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 28.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17974307708889516925 10756046 70 18060128886188257511 107951 10 17617113833308656292 11578080 2 16951105318811358254 11582403 64 16052637408158207048 12516196 113 18338234864724481186 12549972 3 17822871861079785161 12788726 201 17974282119505944602 12930653 34 17759526964188589195 13004483 165 18049433751806730467 13132413 78 18266175020165394581 13134695 92 18342168951714230349 13140716 1 18048595125403655704 13294875 104 17914894468295206528 13533116 47 18336831996131526875 13681431 1 18342468010197315126 13899415 154 18338248102182562918 14170010 4 18411130338610112419 14787075 74 18187087260639014186 14866123 147 16823897037795507107 14955137 171 18342464728927242670 15230672 131 17757838102520369492 15238133 3 18122080719080007965 15927050 60 17908146830429500486 17357779 13 18196916791284769670 17804303 29 17967535632359450063 17980427 23 17916870110618048777 17980427 26 18127122211241749708 1813 80 18129672884907497694 18785283 64 18261955279105571929 20600515 1 18199760149755513015 20671657 1 18339363067107665255 21033648 29 17701797931064446491 21041028 32 18339923710379104373 21120745 212 18052841151943138780 21524375 3 17695918004618572605 23175994 123 18337674105509998103 23419403 2 18193532546029126508 23557571 272 18051131393849963470 23559900 14 17822013142577820543 283562 15 17974572394987046514 394222 165 18057058005967150449 5104073 3 18265069067089164083 5895379 119 17272599152020107065 6442390 28 17545051849470935051 6443956 14 18410009918781047592 7364860 26 18337109067774858725 81228 2 17763478213620012342 9981440 41 17762331818340301961 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.47 7.73 4.4 1.43 8.79 4.76 0.52 -4.39 -1.76 -6.47 -0.52 -0.09 -0.05 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 938.399 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 246.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 9 11 15 31 2 29 27 24 5 26 8 20 7 18 21 17 12 19 13 6 16 32 14 22 4 3 30 23 28 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 0.6 10 -0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.04 2 -0.19 20 0.19 21 0.19 22 0.37 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.31 5 -0.71 6 -0.57 7 0.18 8 -0.22 9 -0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 3 4 6 19 cation 3 5 6 22 cation 5 4 5 6 19 22 rings 6 8 11 13 15 17 20 rings 6 9 12 14 16 18 21 rings 22 0 0 0 0 0 0 0 1 1