71067172 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 8 8 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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 15 16 16 16 8 37 14 38 4 5 10 17 8 11 15 18 19 7 8 12 9 20 21 13 22 23 24 25 26 14 27 14 28 16 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 4 5 10 17 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 0.313 -1.2934 -2.4272 -1.4188 -3.1143 0.8438 2.2902 -0.0845 3.0396 -3.5215 -1.8249 0.4376 4.513 -0.8968 -2.1281 5.2724 -1.9496 -3.8548 -3.664 2.3731 2.7761 2.9645 2.5849 -4.1891 -3.0767 -4.1363 -2.8603 1.1593 4.5975 4.9793 -1.421 -2.6661 -1.5604 5.2346 6.3231 4.8514 1.2435 -0.5238 1.5362 -3.3653 1.2061 0.115 1.6256 -0.7077 -0.502 0.3233 0.2978 0.8309 -1.1245 -1.9471 0.4695 -2.1557 2.1692 1.2288 2.1105 2.4075 0.7856 -0.0323 -1.4801 -0.2202 1.285 1.681 0.5483 -0.0074 -1.3054 -2.752 1.0095 -0.5124 1.4006 2.5227 3.011 0.6971 1.3409 2.2287 1.536 -3.9591 1.11 -0.8419 0.4286 0.2796 -0.8991 0.4833 0.8538 0.6286 -0.2142 1.4495 -0.2146 -0.0109 0.1547 -0.3597 -1.9258 -0.9217 0.8262 -0.6883 -1.34 1.8414 0.9715 -1.1792 -0.3569 1.6285 2.4103 1.1046 -0.4916 -0.1279 1.1049 0.2962 -2.2519 -2.8113 -1.5168 -1.8778 -0.6367 -1.0674 1.3767 -0.8761 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043C662400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 30.2841 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18270379703054202687 11221954 11 17391341914814878349 12138202 97 18343861117410793510 12173636 292 18201442428357934304 12403814 3 18113622304475438161 13214271 11 17240485805521515852 13583140 156 17387128676461486162 15309172 13 18342178817538887609 15342168 16 18196096547390246961 15775835 57 18334016081869068336 16945 1 18058152956482031073 18186145 218 18272929432128209680 200 152 9727350191095554248 20344682 1 18260554394566455841 204376 136 18339927021751157059 20645476 183 18407755937055488410 20645477 56 18411423933979335464 20871999 31 18200872980218941646 21499 59 18268423551566853349 21524375 3 18335137561843152378 23114952 82 17688023111736112429 23227448 37 18336549442590796892 23402539 116 17703508797137929304 23419403 2 13174381842127162899 23557571 272 17916320492401109806 25 1 18130506327526697082 27216 239 17822010882771122405 2748010 2 18270961228794225339 394222 165 18044651997143135418 4175511 318 18409448094188153116 458136 41 18127984009477785955 633830 44 17844255016438947060 81228 2 18051115180184806251 9925002 15 17973739248397603093 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.53 7.31 2.66 1.29 10.42 1.68 0.15 -5.09 0.76 -1.64 1.33 -0.85 -0.56 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 638.25 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 188.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 117 113 101 28 46 42 86 105 35 104 77 90 14 80 55 24 111 74 102 53 19 110 93 72 78 69 45 79 40 67 61 112 120 91 99 119 63 82 9 96 106 62 56 98 71 60 107 84 12 94 41 73 114 76 34 115 49 57 43 54 92 8 20 103 52 58 116 22 100 38 11 75 88 39 95 66 108 51 25 3 47 15 26 48 50 89 83 30 118 10 21 44 2 33 65 70 87 18 64 23 59 32 31 81 7 5 109 97 36 17 37 16 6 85 4 68 29 13 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 14 1 -0.53 11 -0.15 12 -0.15 14 0.08 2 -0.53 27 0.15 28 0.15 3 0.14 37 0.45 38 0.45 4 -0.14 6 -0.14 7 0.14 8 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 donor 1 10 hydrophobe 1 15 hydrophobe 1 16 hydrophobe 1 2 donor 6 4 6 8 11 12 14 rings 16 1 0 1 0 0 0 0 1 46