1346990 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 17 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 15 9 10 11 7 9 10 10 11 26 12 13 9 11 14 15 27 16 28 17 29 18 18 30 20 31 32 20 21 22 33 23 34 24 35 25 36 25 37 38 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 9 11 14 17 29 1 1 17 14 31 20 33 19 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -1.9317 -0.0821 -4.3047 -0.6223 -2.2335 -2.4395 -2.8571 -0.2511 -0.8231 -3.0833 -1.0846 -2.1706 -4.1328 1.0813 -2.7712 -4.7334 1.9999 -4.0527 4.2693 3.3317 3.867 5.6123 4.7793 6.5248 6.1081 -3.0498 -1.2106 -4.6749 1.5287 -5.7229 1.7169 -4.5313 3.7498 2.8601 5.959 4.4581 7.5597 6.8191 4.4499 0.275 -1.7019 -4.3882 -0.6166 -2.9845 0.6898 -2.0389 -0.6748 -1.7458 -3.2547 1.8035 0.8088 -2.1793 3.0604 2.0656 -1.0659 3.1915 -0.1439 -1.2249 1.1773 -0.3806 2.2297 0.6716 1.9767 -3.794 1.7371 -0.0109 -3.1641 2.1716 -0.0439 4.1652 -2.226 1.4424 -1.3904 3.2452 0.4749 2.7957 -0.8521 0.3797 -0.28 -0.2086 0.0395 -0.1094 0.1122 -0.0406 0.1268 -0.1046 -0.1241 -0.3519 0.6467 -0.1054 -0.2803 0.7185 -0.0379 0.2549 -0.0252 -0.1045 -0.2863 0.316 -0.2086 0.3938 0.1314 -0.1844 -0.8532 1.1045 -0.2188 1.154 0.0297 0.3214 -0.1844 -0.5949 0.5259 -0.4216 0.6583 0.1898 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00148DAE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 102.0844 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17835238231108332559 10493431 412 18339366271058393977 10670039 82 18411133663010030704 10871710 139 18412539934081720991 11135609 187 18265039255526424981 12107183 9 18191576464184725746 12173636 292 18410011005291794183 12390115 104 18271539627449072218 12788726 201 18263633138097611858 12978246 48 18335424543401180532 138480 1 17113819587863652127 13965767 371 17752487559929259326 14251764 75 18127421050945317737 14508225 48 17910660292288412015 14790565 3 18197505017284927617 15320467 1 18194402414762816156 15419008 145 18263625408417261800 16087824 20 18341330102939734095 19246450 95 17611717061204368114 20101258 96 17904493148299517202 20715895 44 18195806271962126520 21236236 1 18341612641838205747 21315764 268 18118121372754140372 23227448 37 18412545392325706253 25019877 29 18131360725956823903 283562 15 18411133654547203451 3421961 26 9115992627664504858 350125 39 18341614845594278833 474144 1 17460340899717618924 508706 21 18199733903547867384 5104073 3 18260827090593285826 6327066 14 18336541595696200373 6700243 42 17480058549281123758 7808743 9 18411133628291278280 9981440 41 18335145258772927691 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 488.79 13.12 5.18 0.71 19 0.08 0 -9.76 -1.82 -5.16 0.99 -0.18 -0.24 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1060.614 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 264.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 4 9 11 2 10 6 3 8 7 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.18 10 0.69 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.03 2 -0.57 20 -0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 19 21 22 23 24 25 rings 6 5 6 8 9 10 11 rings 6 7 12 13 15 16 18 rings 25 0 0 0 2 2 0 0 1 3