45257707 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 8 8 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 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 8 9 4 13 24 5 8 9 10 7 8 11 9 12 14 25 15 26 16 27 17 18 19 20 16 28 29 21 30 22 31 32 33 34 35 36 37 23 38 23 39 40 2 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 1.0046 1.8959 -1.1332 0.0749 0.3019 2.5509 2.7816 1.1979 1.6755 -0.7551 3.6126 4.076 -2.3042 -1.7587 4.9002 5.1318 -3.4469 -2.3317 -2.8465 -1.8642 -4.6171 -3.5018 -4.6445 -1.0784 -0.7007 3.4581 4.2831 5.7218 6.1341 -3.4392 -1.4596 -3.8289 -2.7445 -2.8101 -2.0977 -0.9449 -2.7336 -5.5065 -3.5205 -5.5548 -2.37 2.5327 -0.7578 -0.2577 0.9818 -0.8305 0.447 -1.2391 1.4087 1.9649 -1.7375 0.824 -0.9066 2.1964 -1.3602 -0.0804 -1.4406 -0.5209 3.2217 1.3858 -1.5891 -0.6693 -1.2034 -1.381 2.5752 -2.742 1.8167 -2.0647 0.214 -1.7476 -0.1494 2.7386 3.761 3.9574 2.1201 0.9686 0.7325 -2.0058 -0.38 -1.3215 -1.0389 0.8669 -0.8838 -0.4726 0.0096 -0.1968 0.2996 -0.6022 0.4264 0.1525 -0.313 0.6824 -0.1386 -0.7004 0.0686 0.5659 -0.7343 1.2015 -0.5342 -1.9658 0.0103 1.9461 1.3505 -1.6854 1.0525 -0.6982 1.0734 -0.0223 0.8631 -1.7771 1.729 -0.5397 0.4134 -1.3437 -2.7558 -2.3813 -2.0115 -0.4531 2.9929 1.9311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.04.19 02B293EB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 103.4118 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18187369847943488250 10675989 125 16754644298126023732 10688039 33 18260267473233662301 1100329 8 16252789764757726384 11680986 33 18054512400494459294 11796584 16 16950560008273186907 12236239 1 17418095463996912615 12363563 72 17895485824870090907 12403259 415 18202556281662019184 12403814 3 18342455958830526519 12633257 1 18130237033293808115 13140716 1 18123750022180325338 13224815 77 18410575072163234148 13544653 18 18333734653978735943 13583140 156 17750492054226483624 14341114 328 16988296368588459539 14790565 3 17400645312068087269 15099037 37 18333732390319954812 15196674 1 18341324501678783268 16945 1 18198327632713326508 17357779 13 18334283297543677229 1813 80 17822580498581988853 200 152 17846486046297035335 20600515 1 17096360812557530389 20642791 268 17631750329822443857 20739085 24 18266750253620086069 21267235 1 18341617014917045726 221490 88 18411134715229422028 22182313 1 18129387003584154046 23175994 123 17822012068719685399 23184049 59 18271530908760679535 23559900 14 17095520763771616684 2748010 2 18271236119917952036 312423 11 17822304486930480676 3380486 145 18192988438824778221 350125 39 18412263969321528780 465052 167 18336554926931782762 5104073 3 18339632336151253424 57527295 17 17825355619382720247 59755656 520 17825378584277284021 81228 2 17968104079907790717 9709674 26 18054504712487103902 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 456.61 9.43 2.8 1.32 4.03 1.82 0.09 -4.35 2.53 -1.56 -0.45 -1.18 -0.04 1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1007.938 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.5 Conformer RMSD 7 2010.04.19 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.1 14 -0.28 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.6 30 0.15 31 0.15 38 0.15 39 0.15 4 0.11 40 0.15 5 0.01 6 0.09 7 0.09 8 0.47 9 0.47 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 14 19 20 hydrophobe 6 13 17 18 21 22 23 rings 6 4 5 6 7 8 9 rings 6 6 7 11 12 15 16 rings 23 0 0 0 0 0 0 0 1 26