71571524 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 7 7 7 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 21 22 23 24 25 25 26 26 28 28 29 30 31 32 32 32 33 33 33 8 14 24 10 25 26 15 31 49 14 31 28 32 33 24 27 27 59 60 9 34 35 16 17 12 36 37 13 18 19 20 21 22 23 15 27 18 38 19 39 40 41 22 42 23 43 44 45 46 29 47 30 48 29 30 50 51 52 53 54 55 56 57 58 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 5.4956 -5.6557 7.1317 5.9647 -8.2875 6.4059 7.6736 4.7264 3.3093 -4.6924 0.6885 -3.2916 -0.6708 6.0265 6.7463 2.4648 2.8436 1.1545 1.5332 -2.6568 -2.616 -1.3465 -1.3057 5.711 -6.127 -6.005 6.9396 -7.3906 -7.0103 -6.8851 6.6409 -8.8202 -8.6949 5.2778 4.7185 -5.117 -4.7245 2.8051 3.4931 0.5239 1.2246 -3.1735 -3.0884 -0.9041 -0.8088 5.2923 -5.7909 -5.5769 7.679 -7.3691 -7.1426 6.8125 -9.3996 -9.4984 -8.0193 -9.2117 -7.8349 -9.3932 8.0736 7.7976 0.3948 -0.8234 0.1324 -1.2799 2.1468 2.577 3.0664 -0.4802 -0.6955 -1.911 -1.0937 -1.6981 -1.3003 -0.0471 0.8581 0.3978 -1.9879 0.1986 -2.187 -2.6725 -0.5249 -2.4735 -0.3259 1.6679 -0.8394 0.1196 2.1706 1.1354 0.1434 1.1273 -1.1384 2.1629 3.1795 -1.4272 -0.0652 -2.849 -1.9756 1.4101 -2.848 1.0772 -3.2084 -3.5883 0.2382 -3.2459 0.5882 2.017 -1.6391 0.0598 0.4693 0.0953 1.8716 -1.9077 1.2563 3.009 2.264 2.7499 3.7669 3.8877 2.7674 4.0181 -1.0513 0.7713 2.0001 0.7277 -0.4091 -0.6696 1.3031 -1.9216 -1.4514 1.2028 -0.5823 0.738 -0.1312 0.1407 0.906 -1.2584 -1.2095 -0.824 -0.775 -0.0324 1.0737 -0.467 0.6391 -1.3887 -0.483 1.6569 0.507 -0.0077 -0.9065 1.2889 1.8477 -1.7571 0.523 -1.9781 -2.9367 0.8223 2.2971 -1.4563 -1.3488 -0.7189 -0.5701 -0.3072 1.6855 -1.0901 0.9521 -2.3257 -1.1316 2.65 2.781 -1.9285 2.0341 2.5871 -1.9644 -1.9147 -2.498 1.3884 0.8633 0.0632 2.1819 0.9851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0444184400000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 112.7868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258705 36 8286204971922001393 10554248 39 17131564833874062750 10835480 77 18272376381741829663 11007060 377 14692576528799099823 11181472 205 17894640236325841844 11297750 10 17901108517129969774 11475781 23 18342184345109316695 11497681 19 11455888066489348931 11578821 258 18337110193358205196 11761917 87 12107779692429110896 125118 31 18408890646019305068 12522641 126 14763807247406895292 12778500 126 18040431101670682256 131258 43 13254786967636306163 13383668 262 11815906638940318716 13627175 4 10881693429342308825 13782708 43 11530758257909600214 14344974 204 11098443463682888401 14347424 109 18333446556890455290 14394314 77 18113897203983546354 14429380 56 16056874741450948936 14444916 359 12251903681409960745 15064986 266 14764347138324325659 15274700 259 18338503154863925037 15352257 5 11025796509156153697 15510800 12 14273721946996136816 15773879 53 17132117935219555008 16991971 28 10519979370885343787 16993089 31 9079115532198155953 16994733 274 18410292527771438819 20105231 36 11386369231445835016 20511986 3 18343304768891119735 20554085 129 18202276996312235730 21033648 29 18113628872150554623 21130935 74 18333448759465860666 21150785 3 14189575230336010883 21781051 124 8358257055589864288 21859007 373 18335419045584014133 22864921 267 17167857526974601250 2303208 19 11170188812785551918 23389318 12 13830120694502729281 23522609 53 16154579590678957007 249057 25 17314522620007503255 2748736 6 18272938232020261738 3504750 166 11674886624195132747 3918712 181 18202002148775751776 393628 179 18408598142305719461 397638 26 17022624165706301779 397638 5 17967243192346823309 3991529 202 17386838422930618066 4093350 32 17821444656316850202 4169191 19 17917159393407428017 445580 167 13758352280349389443 44880568 143 17059507218778081345 45377200 153 10087628321863921805 49967989 163 14045737166972936117 5470011 282 12823296788778125233 563151 248 14129347320798267281 6289498 60 17748831804522776917 636775 8 9439411237080673680 6371009 1 18342747316400826817 9896288 288 11747197054157131159 999808 66 8142088646147965441 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 644.26 30.21 3.08 1.75 19.39 1.25 -0.09 27.19 -4.81 1.27 -0.01 -1.29 0.16 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1424.817 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 343 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 33 65 18 6 47 64 3 59 10 4 12 61 37 21 24 48 26 66 27 28 42 60 52 50 23 40 62 41 32 35 16 53 20 57 38 58 56 31 11 39 13 63 17 30 19 34 67 14 51 22 46 9 8 45 36 49 43 44 55 25 54 7 29 15 5 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.16 10 0.63 12 -0.14 14 0.53 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.21 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.52 25 0.21 26 0.21 27 0.41 28 0.1 29 -0.15 3 0.03 30 -0.15 31 0.04 32 0.37 33 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.27 5 -0.84 50 0.15 51 0.15 52 0.15 59 0.4 6 -0.62 60 0.4 7 -0.9 8 0.63 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 3 donor 1 5 cation 1 7 cation 1 7 donor 3 1 4 14 cation 3 1 6 24 cation 3 3 4 31 cation 5 3 4 14 15 31 rings 6 1 6 14 15 24 27 rings 6 12 13 20 21 22 23 rings 6 2 25 26 28 29 30 rings 6 9 11 16 17 18 19 rings 33 0 0 0 0 0 0 0 1 13