46989688 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 41 42 43 44 45 46 7 7 7 7 7 7 7 6 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 17 17 18 19 20 21 21 22 22 23 23 25 25 26 27 27 27 8 10 32 16 19 16 20 6 24 7 24 7 46 9 28 29 12 13 11 30 31 19 20 14 33 17 34 18 24 16 21 23 18 35 36 37 38 22 39 25 27 26 40 26 41 42 43 44 45 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 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 41 42 43 44 45 46 -1.0167 3.1403 3.2906 -6.6218 -5.1443 -6.7471 -5.8923 -2.2713 -3.4195 0.0817 1.3857 -3.9722 -3.9303 -5.0357 5.0143 3.7436 -4.9936 -5.5465 1.9581 2.104 5.4067 6.6322 5.8475 -5.6049 7.4653 7.073 7.0532 -2.505 -2.1953 0.1722 -0.1445 -0.8161 -3.5615 -3.5083 -5.3906 -6.3741 1.4751 1.7419 4.7676 5.5748 8.4238 7.7232 7.5305 6.193 7.7609 -7.448 1.5925 0.0192 1.1952 -1.9166 -2.0598 -3.0283 -3.1551 2.2569 1.6808 2.1784 1.5268 0.4544 2.374 -0.0787 -0.2966 0.3418 1.8407 0.6144 0.6324 1.7724 -0.5484 -1.1633 -0.6595 -1.3414 -1.5264 -1.2742 -1.4317 2.1599 3.3334 3.2505 2.1032 1.6999 -0.072 3.3294 2.3804 0.229 0.3672 2.4598 -0.2797 -0.4677 -2.0037 -1.5543 -0.5433 -1.7024 -2.2661 -3.7324 -0.4307 -1.5987 0.4992 0.6715 -1.0385 -0.067 -1.0913 -0.7403 0.045 -1.2069 -0.9342 -0.324 1.1425 0.4043 -0.1725 -0.4387 1.871 1.5018 -1.8153 0.2182 1.1421 1.3986 -1.2308 0.0246 0.3402 -0.9744 2.8042 -1.8087 -0.5388 -0.9873 -2.2785 0.5641 -1.1829 1.4429 2.7259 2.0922 -2.7504 0.9763 1.9806 -2.2658 0.5264 -1.7981 3.2294 3.426 2.8561 0.1374 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CD017800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.218 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16343981399202055088 10319926 262 17774732991031323685 10939801 23 18199187485181745356 11410812 94 11025795376334774798 11963148 33 18262795156372966086 12895837 130 9151173160606182795 12988421 55 13254799010455493901 13627175 4 18040722424744340858 13782708 43 18408037399458631104 14344974 204 18202285826802069591 14671636 106 18410014351878296134 15064981 194 10665236939148180399 15183329 4 17894634751394213194 15188451 53 18343864446474567605 15320294 125 18411986884249697559 15326921 28 17837214779722405809 15348495 7 17846776308529336104 15519825 34 18341884221374219426 17780758 139 18130792231279932153 17913733 40 15626231199379187845 190975 80 18409725180251885576 19841028 212 18263362671955276707 20028762 73 18410013234680884158 20567600 247 17822007576057397592 21033648 29 14979412681510267633 21424621 283 10447930576713425972 21585483 132 17023730235660047266 21637258 2 17821444630483657732 21774942 28 8502658104257454278 21814621 53 16916234251854853946 22864921 47 17968647234415155874 229767 44 18131631226970703631 23389318 12 17749112223289901604 23522609 53 17972916650661302276 23569914 152 12831974074473195984 255183 313 16558746841071262053 270888 7 10087652485433571189 312425 54 17916594128513891953 393628 194 11023815197703464410 397830 11 18059847390143074008 406291 66 18335418023799002859 42767 28 12901544654359610727 42767 46 18261667155636240283 484985 159 18334850611806532717 5104073 3 17988928902778220865 543368 44 9943811067447920329 5718773 13 18335699468330543223 5719381 36 18040988502284414050 57634706 229 11167659944953225741 5874358 3 16951105306707035426 6009941 240 17631738149506630857 6712543 237 18198901422684557802 96874 4 18186514419022352634 9953998 17 17846782880287935977 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 520.78 24.42 3.01 1.85 10.01 1.31 -0.76 20.25 -7.42 -6.33 0.38 1.91 0.17 -3.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1140.471 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 162 89 132 38 150 163 105 133 20 144 31 138 169 125 101 93 130 157 158 165 139 30 18 13 154 54 170 120 47 137 124 77 160 40 50 57 109 103 27 112 64 68 42 51 159 107 99 141 72 95 53 102 115 81 5 39 116 127 123 140 71 65 60 131 24 149 92 69 106 46 164 61 85 153 110 146 94 34 44 76 67 117 121 10 114 15 128 16 91 37 113 145 143 3 66 2 33 70 83 73 136 100 151 4 78 111 59 135 84 58 63 118 82 90 74 129 97 104 14 55 155 167 122 22 80 12 134 75 161 142 21 36 86 88 156 25 96 29 79 87 35 41 52 147 11 152 26 48 119 32 166 168 148 7 126 6 23 9 49 108 17 8 45 19 28 56 43 98 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.9 10 0.41 11 -0.14 12 -0.15 13 -0.15 14 0.05 16 0.62 17 -0.15 18 -0.15 19 0.16 2 -0.62 20 0.16 21 -0.15 22 -0.14 23 -0.15 24 0.46 25 -0.15 26 -0.15 27 0.14 3 -0.62 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 46 0.27 5 -0.23 6 0.57 7 -0.42 8 0.41 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 cation 1 1 donor 1 2 acceptor 3 2 3 16 cation 3 4 5 24 cation 5 4 5 6 7 24 rings 6 15 21 22 23 25 26 rings 6 2 3 11 16 19 20 rings 6 9 12 13 14 17 18 rings 27 0 0 0 0 0 0 0 1 2