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-0.1207 -0.0523 1.4998 -0.7429 -0.6623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BBDCA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.6433 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 135 16773788216708344754 10622 236 18411412882754299631 10939801 23 18130221683660784932 11227150 75 16591084444417837618 117089 54 18266186217652382091 11796584 16 18057332686749301300 11963148 33 17982723366693962655 12107183 9 18195819457443569473 131258 38 18197765807751212902 13533116 47 18339080500935273149 1361 2 18333733537593369698 13692114 37 18051125093745071224 14347332 77 18412544319211759317 14784336 7 18413672421851594264 15001296 14 18190732223247142571 15250474 111 18411142402635202609 16628084 112 18335422336325359179 17492 89 18342457071074504345 17857418 61 18341617022805262869 19303781 99 17244430690856698322 19315092 285 18131351925294670520 19319366 153 17979353384581116956 20028762 73 18343866619274858678 20567600 247 18408888421321178296 20737093 269 13863279392691815571 20775438 99 18187082862893139050 208703 8 18272650142920711246 21585483 132 18199451329360852695 21703447 108 18200586016158716728 21792938 131 18341607157941000883 23522609 53 17982489089419322993 23559900 14 18341043099511535681 24893989 43 17914619594947494574 24983565 74 17771334564247850559 25222932 49 18411983546938555070 3004659 81 18335134345313639025 4017518 198 16608006813263979348 439807 62 18411422851921909599 46194498 28 17313388963199449956 50080093 196 17827922823671281411 5028188 123 18200047127930178148 5104073 3 17561090232586706249 6058803 2 18339943540254543121 6201320 77 17534372160846860531 6201460 15 18339078164331445043 6636735 143 13901911133555066007 6697151 62 17845350255397897793 7970288 3 18338514132309183994 9555976 147 17916028953693942249 96874 4 18410852153035525230 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.13 19.32 5.88 1.33 17.68 1.87 -0.14 21.17 -4.82 -1.21 1.39 -0.58 -0.46 -5.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1305.778 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 98 124 7 57 116 2 148 63 31 21 133 99 20 8 101 149 78 119 135 46 134 12 52 144 138 146 54 150 159 105 6 91 156 152 95 49 14 73 53 4 22 28 125 11 141 13 131 42 75 65 117 147 140 87 85 118 142 83 82 10 15 67 139 74 30 128 24 34 132 23 38 121 97 154 114 79 16 112 107 122 50 36 153 81 151 51 130 108 62 25 94 58 59 69 96 61 76 123 86 71 90 33 136 39 37 56 72 110 143 48 43 27 29 41 92 126 17 93 127 5 137 102 158 157 100 106 47 70 18 3 103 45 66 9 145 64 155 26 32 88 60 113 19 89 35 44 77 120 104 111 80 129 55 68 40 109 115 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 11 0.37 13 0.37 14 0.57 15 0.1 16 -0.15 17 -0.15 18 0.1 19 0.09 2 -0.08 20 -0.15 21 -0.15 22 0.05 23 0.63 24 0.33 25 0.18 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.18 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.5 52 0.15 53 0.15 6 -0.84 7 -0.49 8 -0.57 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 4 5 23 anion 5 2 8 18 22 24 rings 6 15 16 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 9 10 11 12 13 rings 31 1 0 1 0 0 0 0 1 3