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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0414EC0A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 76.0025 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15574427739359839034 105312 117 17418087703296600647 10670039 82 18202279213015850829 10906281 52 18260836990345228866 10930396 42 13984659223457502437 11007060 377 16805598222446133627 11181472 205 18270971151086219648 11273773 118 18131078121297971587 11410812 94 17846782880647067552 11456790 92 16950552282808786264 11578080 2 17846224294042516799 11621639 183 14274279351250662583 12082328 90 18341613745703323742 12342043 65 15911058746448203311 13690498 29 17273967120700233999 14118638 360 18343576340047766311 14359421 15 9150305581946696201 14765038 42 18040438767491109553 14849402 71 17822581611126906964 14856354 85 18270398421002220599 15183329 4 18260541251734168302 15188451 53 7925907071935420513 15419008 91 16630226079471990226 15519825 34 10737294584172211124 15604295 49 18198901595491357616 1577012 14 18335135389264712794 16120349 189 18197491819747160725 16994733 274 18410853274702309600 1768 4 16877949377830968284 17913733 40 16370724807528416098 19303781 99 11387241205109074673 19611394 137 14273464690675687820 19958102 18 13973962095161220468 21033650 10 18060136553153409819 21095123 145 13623537870360804034 21623969 137 15864072052772667194 21756936 100 18408608071931925755 21781055 127 18336261259760945658 22393880 68 16271912836092037935 23081809 10 18410280415890226682 23522609 53 18334300846759157304 23559900 14 13973670784999825306 23569914 152 15119590350257667549 2838139 119 18335701676054581076 312425 54 11891596989019507445 3711267 37 17240490234629993764 397830 11 12324534172481750502 4098825 35 18342178830672047038 4107672 100 17989205962306270975 4169191 19 17821723949159880382 4258327 124 18335409129469904837 437815 12 14836403631679124690 4403749 210 12468635062289750267 445580 204 18410576184618156304 445580 37 18273216395624471561 44880568 143 17561079233101543064 474113 269 16629689419562325654 484985 159 8574425414768054937 5104073 3 16588015806005569746 5223283 242 17896611596788128094 5364581 5 14273464686512590007 54039377 194 11383821689618418861 5758199 1 17603585236129165690 5911458 16 18335990787230443193 5937810 71 18334581278433777388 59682541 35 16009037193823740129 5969126 39 13614250256606791802 6201320 221 17058111917812326950 6328613 192 18335138687219691816 6697151 62 14189283834248779482 9689198 14 18334021566521206392 9953998 17 13118278162266745807 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 571.95 23.87 2.7 1.89 32.24 1.39 0.16 16.67 -3.35 -5.4 0.63 -1.53 -0.33 -4.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1207.504 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 323.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 61 68 87 18 22 96 84 100 62 72 6 39 13 91 19 15 59 17 85 52 102 36 24 92 89 75 56 32 29 7 58 46 47 53 31 63 86 8 41 71 83 77 64 10 23 34 70 30 5 54 99 44 98 38 94 50 16 25 76 21 103 81 57 27 40 48 88 37 104 55 90 79 2 35 33 14 93 78 101 66 74 95 4 60 73 45 12 43 42 26 82 65 97 67 20 3 9 51 69 80 49 28 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 1.45 10 0.36 11 0.37 12 0.37 13 0.46 14 -0.01 15 -0.15 16 -0.15 17 0.17 18 -0.11 19 -0.15 2 -0.08 20 -0.15 21 -0.14 22 0.05 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.65 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 6 -0.85 7 -0.82 8 -0.57 9 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 8 13 cation 5 2 8 13 17 18 rings 6 14 15 16 19 20 21 rings 6 22 24 25 26 27 28 rings 6 6 7 9 10 11 12 rings 29 0 0 0 0 0 0 0 1 1