49795684 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 17 17 16 8 8 8 7 7 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 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 15 15 16 16 17 18 18 18 19 20 21 22 22 19 20 13 17 12 18 14 22 36 9 14 25 11 13 10 23 24 15 16 14 17 13 26 27 20 28 19 29 32 22 30 31 21 21 33 34 35 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 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 6.2167 4.4894 -3.1345 -5.0326 0.8728 -6.731 0.6742 -1.7665 1.9325 3.0801 -1.0503 -3.9076 -2.8822 0.2619 3.2301 4.0034 -1.6306 -6.0377 5.0767 4.3035 5.2268 -7.1951 2.1186 1.7898 0.1029 -4.2252 -3.4833 2.5089 3.8858 -6.3865 -5.618 -1.2634 6.0641 -7.9938 -7.591 -7.4935 1.6114 -3.4867 2.0421 -0.4311 2.434 -1.3592 0.1602 0.1813 0.0171 -0.3027 1.3572 -0.5968 0.423 1.3736 -1.5937 0.6886 2.4719 -1.3956 0.3888 -1.8934 -0.9022 -1.1874 0.9353 -0.786 -0.6682 -0.5198 -1.5969 -2.3651 1.6956 -1.2907 -2.3984 3.4878 -1.1361 -1.9096 -0.1709 -1.2194 -0.643 -1.0316 -1.3675 -0.3077 0.7041 1.7117 1.1014 -0.2064 1.8352 0.9375 -0.096 -1.1687 -0.8582 0.6003 0.4312 0.6048 -0.6639 -0.5794 -0.234 -0.4078 -0.7403 0.3782 2.4046 2.5675 0.9604 -2.2158 -1.0178 0.692 0.9987 -1.6125 -0.4376 -0.7031 -1.3943 0.1854 0.2899 2.2988 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D26400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.3172 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 11089746 13 9583523113683853833 11135609 149 12533422677002478864 11186622 174 9439139644929465896 11374522 165 14636258551461294091 12107183 9 8935011360703098596 12633257 1 15141259718706755092 12730499 353 18334860494351960096 13103583 49 16443069370333674623 13673619 4 18260550034626089273 13955234 65 17750531597895829376 14251732 14 17632297874165828809 14251758 9 13840264805681093041 14251764 30 18335420179703306171 14347424 109 7565346410473205694 14617045 38 18259704471582572958 14951699 99 7636815812624230274 15142383 8 6483357720867824482 15537594 2 17821738216898703070 17492 89 18191869140103769670 18335252 98 18413103948632968054 193927 3 18343589534223572857 20157964 124 11671787082480912128 20567600 254 7060386907824130691 21315763 76 11600009863934441095 21315764 268 9079116652541665022 21403212 168 7997701865340880724 21774942 28 11815082035347236007 22765269 38 9871745789365515603 22950370 63 18260831522471864497 23559900 14 17974024022288991536 2767999 5 8502378841120329331 2838139 119 10087650295142876143 312425 54 17023193682517603439 33382 64 18114181951577825418 34797466 226 17918272034771086318 3737641 26 18261672696375900127 4058900 60 17400930090803160677 4325135 7 18130509652258840452 4371632 12 14762340464066003903 439807 62 18339081604562773686 445580 126 7420964079895564095 46194498 28 18131072606402020356 5104073 3 17968950815160758128 5207 217 16845293808659121944 53917941 68 8574425418873442433 54039377 194 17969216897582179294 6371009 1 11095894764825636046 7918774 8 18272078388896171595 8217 86 18060700568274109363 8509985 295 10735876179943984542 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.77 17.53 2.89 1.37 17.08 0.75 0.3 9.85 -1.33 -1.74 -0.89 0.43 0.1 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 871.546 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.7 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 64 68 55 16 50 13 61 73 89 80 66 56 53 36 18 22 44 2 9 45 76 78 75 70 43 54 40 79 38 81 10 3 60 34 67 62 77 86 30 37 48 24 88 20 52 32 87 7 5 41 74 42 57 82 11 84 6 28 15 49 65 35 12 8 69 27 51 46 63 71 31 26 72 39 47 29 17 4 85 21 33 59 23 14 25 83 19 58 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.18 10 -0.14 11 0.14 12 0.46 13 0.2 14 0.72 15 -0.15 16 -0.15 17 -0.11 18 0.28 19 0.18 2 -0.18 20 0.18 21 -0.15 22 0.28 25 0.37 28 0.15 29 0.15 3 -0.08 32 0.15 33 0.15 36 0.4 4 -0.56 5 -0.57 6 -0.68 7 -0.73 8 -0.57 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 3 8 11 13 17 rings 6 10 15 16 19 20 21 rings 22 0 0 0 0 0 0 0 1 2