4539 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 41 9 8 8 8 7 7 7 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 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 20 20 21 22 22 22 16 19 23 41 23 8 9 12 10 11 32 13 18 20 10 24 25 11 26 27 28 29 30 31 14 16 14 15 33 17 19 17 34 22 35 36 21 21 37 23 38 39 40 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 41 -2.1109 2.8988 5.233 5.6358 -3.0806 -5.8499 1.5423 -3.8982 -3.5809 -5.3663 -5.0609 -1.7056 0.59 -0.7988 1.0295 -1.2467 0.1209 1.07 2.4852 2.8903 3.4169 0.9126 4.8738 -3.7925 -3.5751 -3.0298 -3.4514 -5.4999 -5.9702 -5.4386 -5.1859 -6.8274 -1.1895 0.4604 0.1638 1.8145 3.5212 1.8548 0.1596 0.6018 6.2058 -2.6635 -2.297 -1.1914 0.575 -0.0884 0.5568 1.5161 -0.7432 1.2032 -0.7768 1.101 -0.3487 0.4821 0.7042 -0.8505 -1.6502 -1.9057 2.8864 -1.154 1.2068 -0.0124 3.5996 -0.1493 -0.1908 -1.7711 1.5248 1.9684 -1.4607 -1.1676 2.0975 0.4742 0.4956 1.7067 -2.9289 2.9583 3.4434 2.0821 3.6116 3.1146 4.6367 -1.3155 -0.3503 -0.2189 -0.6774 0.7183 -0.0133 0.2392 0.2831 1.017 -0.4964 0.5936 -0.8646 -0.0262 0.1254 0.133 -0.0506 -0.1973 -0.2101 0.4647 -0.0691 0.2597 0.1003 -0.8622 0.1021 1.9599 1.2131 -1.389 0.2796 -0.254 1.4198 -1.1179 -1.7567 -0.0443 0.2644 -0.3451 1.0749 1.0508 0.3811 -1.4205 -1.4916 -0.7018 -0.7015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000011BB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.0128 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.91 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335133241776037424 10366900 7 17458341966303003155 10688039 33 18113618941490016204 10967382 1 18411981338771300942 1100329 8 18339924934397012304 11578080 2 16915081065773075106 11646440 116 18273218603211412033 12011746 2 18411982429576845892 12035758 1 18409724079911933552 12166972 35 18130506422522724425 12293681 4 18040443187007546681 12403259 415 18408597063814889885 12507557 5 18411421722123958289 12553582 1 18337941342675241410 12788726 201 18261673650159008992 12838862 33 18340466920905523864 13140716 1 18196371648139092248 13402501 40 18335135354757749341 13533116 47 17060342877685197534 13583140 156 18041002860423095627 13862211 1 18412539890731166538 14170010 4 18413387640145307801 14341114 176 18410018758066420361 14790565 3 18339367370301658952 15081414 286 18342464711910552780 15099037 51 18411699893748507213 15131766 46 14403459994242429530 15196674 1 18340767156146188162 1601671 61 18410573981083473576 17349148 13 17704077295824859683 18785283 64 18117565234545244332 19141452 34 18273212032022250958 19591789 44 18266177236210094719 200 152 17917707985875775065 20642791 178 18117845632133919244 21033648 29 18130490969077516769 21267235 1 18340778057105722142 21279426 13 18195528090871449444 21285901 2 18270687442035295828 21421861 104 17969491607715938250 21641784 216 18043267772714329420 21709351 56 18410567414616340797 221357 26 18410849924569893525 23227448 37 18340767152088844951 23366157 5 17826226586862432004 23402539 116 18272643545734399527 23558518 356 17902506326487688778 23559900 14 18343014540480409329 3004659 81 18187086118773494174 335352 9 18412544323205689366 34934 24 18411692188978442538 350125 39 18267026244361117299 3545911 37 18342459248443217898 4340502 62 17022624152320584642 5104073 3 18268425909504153058 59755656 215 18339365154784161502 7495541 125 18040723609796117721 7832392 63 18340761641281631566 9709674 26 18265616678854663899 9981440 41 17186152613954803736 9999458 23 18186802525454441797 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 433.5 11.36 2.84 0.8 4 1.67 -0.01 -0.79 -0.74 -0.97 0.52 0.25 0.12 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 934.79 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 238.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 3 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.19 10 0.27 11 0.27 12 0.1 13 0.1 14 -0.15 15 0.09 16 0.19 17 -0.15 18 0.37 19 0.47 2 -0.57 20 -0.05 21 0.03 23 0.71 3 -0.65 32 0.36 33 0.15 34 0.15 37 0.15 4 -0.57 41 0.5 5 -0.84 6 -0.9 7 -0.57 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 cation 3 3 4 23 anion 6 12 13 14 15 16 17 rings 6 5 6 8 9 10 11 rings 6 7 13 15 19 20 21 rings 23 0 0 0 0 0 0 0 1 1