52095688 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 39 40 35 8 8 8 8 7 7 7 6 6 6 6 6 6 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 16 16 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 15 17 18 19 15 16 19 12 17 31 18 19 33 13 14 17 13 15 18 12 14 20 21 29 30 22 23 24 32 25 34 26 35 27 36 25 37 38 28 39 28 40 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 10 15 18 13 9 29 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 37 38 39 40 -4.7222 -0.0581 1.9863 -0.6493 -4.2513 -2.1916 3.3308 -2.4366 2.0216 -0.242 3.4756 3.8611 1.0874 2.5277 -0.7957 -2.79 2.4333 -1.0918 -3.0507 4.003 4.7643 -2.3758 -3.7799 4.9066 5.2863 -2.9515 -4.3559 -3.9417 1.538 2.246 3.6262 3.7191 -3.056 5.0663 -1.6104 -4.1073 5.3149 5.9894 -2.6185 -5.1249 -4.8231 -0.0656 1.585 4.5273 1.7397 0.7385 -0.0789 3.0832 1.3042 2.2074 -0.4866 -0.8095 2.3813 0.6064 0.8429 -0.5769 0.9615 3.3901 1.8302 -1.2133 -1.8467 -1.607 -0.8126 -2.2513 -2.5671 -2.8726 -2.0783 -3.1082 3.3635 0.8354 -0.3321 -0.9821 3.8678 -2.1004 -1.4364 -0.0222 -2.8145 -3.3753 -3.6639 -2.2457 0.3295 0.4333 2.4617 -0.5368 -0.7217 -0.151 1.6481 -0.4882 0.0938 -0.1658 -0.7298 0.5733 -0.1255 -0.9364 0.0509 -0.0372 1.4993 -0.4084 -0.4477 -1.8015 0.8139 -0.8816 0.9168 -1.5647 -0.2598 -0.7723 1.0261 0.1817 -0.2421 -1.9606 2.5868 -2.8252 -0.6731 1.8263 -1.6344 1.5872 -2.3989 -0.0803 -1.439 1.7758 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031AEAC800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.3627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18334299781201853147 11796584 16 18266178336434288206 11991303 11 17677044647874708223 12107183 9 18269014110419587899 12422481 6 18057625307530187643 12553582 1 18122339352972018431 12623949 98 17915469495681028214 12633257 1 16415480475740043726 12714826 92 18270688550005144608 12990986 174 18410291393863357118 13140716 1 18411979169887091953 13402501 40 18057602062306578950 13690498 29 18336279954909897022 13726171 33 18055107374041265532 13785724 45 18267036131582093815 14114206 34 17240481399164560737 14251751 18 18411139100438848474 14251757 5 18192717747804455764 14863182 85 17616533295047731356 14866123 147 18339367362423315923 15042514 8 18409170970240198925 15320294 125 17608641718085712802 15927050 60 17260744050309861757 17492 89 18337389456146429750 17913733 40 17130116893667580928 1813 80 18265337381468167491 19958102 18 17829886538621256012 20775530 9 18200878507647023654 21133410 62 14879159657682265694 21781051 124 18114191783538876129 22849339 104 18194132810684425734 23379529 103 18339934731460436318 23559900 14 18411412878686595044 3380486 145 17416944249478857372 3383291 50 18339075987599793891 44062 13 18409169874622865263 463206 1 18048313350001417290 508706 21 18270120093487282919 5309563 4 18265617761123495703 5385378 56 17188135592187892721 563151 74 16700870851853790848 56633871 153 18340496655365274795 574716 61 17313684667344413068 613672 6 18194659670159838831 6371380 46 18056760919112113729 70251023 43 18046632475995051027 7970288 3 18336548329783401467 9709674 26 18270949185547632884 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 543.75 11.18 5.41 1.41 1.49 0.55 0.39 -14.48 -0.07 -5.12 -0.9 1.46 -0.17 1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1198.621 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 297.6 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 4 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.11 10 0.03 11 0.03 12 0.12 13 -0.15 14 -0.18 15 0.62 16 0.12 17 0.62 18 0.62 19 0.69 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.24 7 -0.55 8 -0.49 9 0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 6 11 12 20 21 24 25 rings 6 16 22 23 26 27 28 rings 6 6 8 10 15 18 19 rings 6 7 9 11 12 14 17 rings 28 0 0 0 1 1 0 0 1 20