70526751 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 17 9 9 9 8 8 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 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 15 17 16 18 18 18 12 30 12 8 9 12 19 10 11 20 13 14 21 22 23 24 25 26 16 27 17 28 16 17 18 29 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 7 8 9 12 19 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 2.0109 4.0467 4.0366 4.0323 -3.4606 -2.7057 -2.302 -2.9833 -0.779 -2.5146 -4.5133 -2.8347 -0.1395 -0.0253 2.0076 1.2538 1.3681 3.5019 -2.5946 -2.733 -2.7183 -1.4411 -3.0286 -4.8322 -4.914 -4.9764 -0.719 -0.5091 1.9321 -3.7888 -1.1195 0.6702 -1.1508 0.7822 -1.533 -2.0417 0.2013 1.0086 0.1696 2.4709 0.9934 -1.23 -0.3916 0.7022 0.1123 -0.4201 0.6734 0.1025 0.67 0.561 2.9646 2.544 3.0335 1.3962 -0.0204 1.5988 -0.798 1.1432 1.0949 -2.4573 -2.2152 1.3034 0.1153 -0.8681 1.5949 -0.48 0.3997 -0.7427 0.3343 -0.762 -0.6122 0.428 -0.771 1.3802 0.2154 -0.8306 1.3207 0.1897 1.3504 -1.7131 0.1943 -0.9618 -1.5489 0.3552 -0.7085 -1.3991 -1.5959 2.2475 2.1481 1.604 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434271F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 35.5713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 17846494885081390786 11543360 7 18114751528913587268 12138202 97 18340195311484139701 12236239 1 16660642956184049033 124424 183 18272363144510101146 12500047 106 18335692819763347419 12596599 1 16515407373621969547 13296908 3 18271535225213270590 13538477 17 17385720288472098241 13583140 156 18341317960095523082 13760787 19 18334575737535204778 13760787 5 17132120151860145112 14289901 80 18260266378053671824 15219456 202 18131074818125236095 15309172 13 16774080686832876671 15375358 24 18060415794382707165 15653759 3 18412260670506505729 16945 1 17060621092390866112 18186145 218 18342751680213543638 19026448 4 18408039615550609352 19026448 5 17748823029692612952 19049666 15 18128544756054741135 200 152 15984812766720452021 20279233 1 18131634473917869231 20645477 56 18335702702662658045 20645477 70 17417808392571950430 21061003 4 17560526200111082705 22094290 60 18261392277786408505 22112679 90 17168154437715347525 23402539 116 17675919911255162192 23493267 7 18340765940438257216 23526113 38 17987796302674332099 23557571 272 18409177609869346053 23559900 14 18336826399462079506 2748010 2 16915116010043453180 4175511 318 18412538804167607957 474 4 14619357901879053394 633830 44 16443070473955737778 7615 1 16805617987436853839 77492 1 16660369181524492055 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.74 7.82 1.72 1.54 1.61 0.2 0.09 -0.5 0.33 -0.97 0.31 -0.17 0.14 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 696.433 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 198.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 10 16 6 19 13 3 17 11 5 21 9 14 4 7 20 12 15 18 22 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.18 12 0.66 13 -0.15 14 -0.15 15 -0.14 16 0.18 17 -0.15 18 1.16 2 -0.34 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.5 4 -0.34 5 -0.65 6 -0.57 7 0.2 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 5 acceptor 1 6 acceptor 3 5 6 12 anion 3 8 10 11 hydrophobe 6 9 13 14 15 16 17 rings 18 1 0 1 0 0 0 0 1 1