63083973 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 8 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 11 20 5 6 23 8 12 32 8 13 7 9 21 8 10 22 11 24 25 26 27 28 29 30 31 14 13 15 16 19 33 17 34 18 35 18 36 37 20 38 39 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 5 2 7 9 21 3 1 6 2 8 10 22 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 2.969 0.7916 -1.7678 -2.0497 1.6929 -0.4042 2.5772 -1.4064 2.5106 -0.9604 3.5288 -2.707 -2.8656 4.8953 -3.4097 -3.7753 -4.311 -4.4921 5.1944 3.9892 1.1416 -0.1136 0.4969 3.159 1.9473 3.1055 3.2069 1.8946 -1.828 -0.2041 -1.2848 -1.4085 5.5907 -3.2674 -3.923 -4.881 -5.1998 6.1665 3.7032 -1.5702 2.1159 0.3892 0.9306 1.1457 2.2808 0.534 1.2157 1.8437 3.6999 -0.5235 -0.4877 -0.1294 -0.6674 -1.5318 -0.8444 -2.2326 -1.8966 -1.8806 -2.3915 0.3169 2.2978 1.8357 1.3212 0.0703 2.6648 1.1449 2.2553 3.895 4.4635 3.8179 0.4152 0.0154 -1.7907 -0.5911 -3.0543 -2.4598 -2.3268 -3.2809 0.153 -0.4984 1.1969 -0.9402 0.0874 0.3598 -1.0145 0.1697 1.1743 0.1009 -0.5087 0.718 -0.6178 -0.5729 1.3203 -1.4152 0.5121 -0.8317 0.0919 0.5151 0.5502 1.417 -1.4334 -1.5119 -1.7852 0.757 1.6505 1.9789 0.7413 0.3142 -0.9396 2.1421 -1.0396 2.3634 -2.4602 0.9387 -1.4346 0.2439 1.0572 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C295C500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.1133 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.705 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 7925913681558117382 10616163 171 18194686969177642022 10928967 22 18341623632633980934 10968037 57 18272655618977411999 12107183 9 18269855193833274817 12363563 72 18410579504189707806 12553582 1 18341063972593112502 12633257 1 15841548617133579119 12788726 201 18122051014838405729 13103583 49 17988660578827197091 13533116 47 18053951929386261091 13544653 18 18410575119123408036 13583140 156 14261070922212793342 13631057 29 18410015399755286110 13911987 19 17538871456173785956 13955234 65 17765720509341225289 14251731 5 18411983572064585134 14251764 30 17460055048490467195 14251764 38 11315754265842442894 14767858 380 18262818366686697908 14848160 33 18339926025355856183 14848178 5 18260820463453511714 14848178 96 8358268029094045030 14866123 147 18267305318667472161 14950920 106 14907894943027979470 14957384 54 11311779410779136334 15352361 1 18409449189241490934 15422964 175 18337948021064952857 15475509 35 17196011888220404259 15475509 8 17603576449159023599 20291156 8 18412546521938820238 20403669 9 18413111649398924102 20645477 70 17973717271271689801 20832881 197 18408608084927318321 21033650 10 16805592638603728437 21054139 6 18187938231922147462 21452121 199 18408601483246677192 21864079 5 9727642682520746130 23403322 49 18335421266045059071 235170 7 16950280749589089662 23559900 14 18334568074933968036 23728640 28 18050291358049308305 27216 239 10951758690581860013 312425 83 16660644020914212622 329604 57 18334580144551367766 3421961 26 18268993253050933353 38570 142 13900478555792838306 46194498 28 17169833516577767255 463206 1 18335985392841235683 4921388 177 16371019511299835979 5309563 4 18411422855647638707 5486654 36 18270691886820174808 59025328 239 17554569110890074469 5924683 9 18268987592589777816 6431902 208 18336265648537812106 6669772 16 17764036053449491204 7064713 232 16702313364155091863 76465 3 18413105056903296598 7970288 3 18412263956046743678 9709674 26 18262511619394487913 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 390.78 10.64 3.4 1.18 5.07 1.97 0.01 -10.72 -0.92 0.06 0.51 -0.72 -0.14 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 838.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 43 87 82 92 102 63 86 58 35 51 107 57 6 34 96 104 10 111 59 16 78 46 29 90 3 56 36 83 27 73 9 105 33 14 70 101 45 40 110 19 106 41 28 24 20 66 98 18 7 71 2 91 32 22 15 21 75 31 64 30 12 69 17 5 67 112 88 100 42 48 85 54 76 44 95 109 68 97 103 84 11 94 47 89 37 8 77 80 65 72 23 93 49 4 81 55 74 108 50 62 79 13 60 38 61 99 39 53 25 52 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.28 11 -0.04 12 -0.15 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.01 23 0.36 3 0.03 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.27 6 0.45 7 0.18 8 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 3 3 4 8 cation 5 1 11 14 19 20 rings 5 3 4 8 12 13 rings 6 12 13 15 16 17 18 rings 20 2 0 2 0 0 0 0 1 1