21239231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 12 12 13 13 15 15 16 16 17 10 11 14 10 14 19 11 14 20 9 10 11 9 12 13 18 15 21 16 22 17 23 17 24 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 7 10 11 9 18 8 2 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 5.6252 -2.9221 0.1313 -4.4471 -3.5516 -2.1581 -1.1591 1.2846 -0.0411 -2.52 -0.9721 1.9171 1.9459 -3.4553 3.2107 3.2398 3.8721 -0.0765 -4.4945 -2.0692 1.416 1.4672 3.6893 3.7411 -0.9551 2.8386 -1.4362 -1.8451 0.2745 -1.6154 0.5845 0.7934 1.3282 1.2052 -0.897 0.4874 0.578 -1.1141 -0.0341 0.0566 -0.2494 2.4134 0.6541 -2.6278 0.6501 0.8115 -0.267 -0.1052 -0.0054 0.0251 -0.0147 -0.0174 0.0003 -0.0156 0.0042 0.0079 0.012 0.0093 -0.0094 1.213 -1.2012 -0.0118 1.209 -1.2053 -0.0001 0.02 0.0036 -0.0243 2.1644 -2.1493 2.1567 -2.156 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014415BF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.8691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.637 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18261106331611800635 10465860 250 18059853935762546304 10646746 165 18271803489039416384 11046707 91 18408603660462241064 11543360 7 15502651680491603827 11796584 16 18198062470175737718 12032990 46 18342176695466301419 12236239 1 17821449045472368668 12346177 29 18341885269245804877 12403259 226 18272080651879576433 124424 183 17703502199820184264 12500047 106 18268987596647556620 12507560 40 18202273732732585440 13288520 33 18411702067387067830 13581323 91 18411696608198778432 13675066 3 18060412504691004976 13862211 1 18340205314864567679 14252887 29 16271933679947633358 14993402 34 17458062677153558694 15042514 8 18338801242594704027 15219456 202 17774996916913847288 16752209 62 18335411379299297595 16945 1 18410855477793457577 17804303 29 18341894108024606345 18186145 218 15719399447109848364 19049666 15 17702673128997202236 19422 9 18040720264106219304 200 152 16443059500050578372 20279233 1 17632578232161028844 20510252 161 18343864446036841361 20600515 1 18199756847511744612 20645477 70 14490462054933701720 20871999 31 18408327674849484188 21065201 7 18340482283939861536 21267235 1 18335709355123926882 2306618 200 18201445748873946329 23175994 123 17203892946579888784 23402539 116 18410570644157791436 23532345 12 18259706688043920132 23557571 272 18272934894872766800 23559900 14 18129100023039533758 23598291 2 17894922827645837756 26918003 58 16558752325312143691 2748010 2 18123480384412706645 296302 2 12247681565016301622 312423 11 18114196270788014629 4214541 1 18410856525697126880 465052 167 18191880126577566483 5104073 3 18341615940267737864 559249 180 18262514772106373978 573450 72 18334008355149030472 59755656 215 18339922606867869695 69090 78 17418087754314157015 7364860 26 18124879216290414000 77492 1 17676489432281926856 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 337.94 9.33 2.02 0.97 5.65 0.39 0.01 -2.63 -0.04 -3.16 -0.01 0.92 0.14 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 705.062 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 196.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.11 10 0.43 11 0.62 12 -0.15 13 -0.15 14 0.69 15 -0.15 16 -0.15 17 0.11 18 0.15 19 0.37 2 -0.38 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.49 6 -0.49 7 0.03 8 0.03 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 7 10 11 14 rings 6 8 12 13 15 16 17 rings 17 0 0 0 1 1 0 0 1 8