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1.3729 1.1462 -0.2081 -1.8372 -1.7713 -2.3929 -0.9869 -1.9136 -1.7471 -0.4354 -1.3661 -2.1228 -0.9949 -1.4402 0.2801 -1.6015 -2.6285 -2.2304 -0.8339 0.6552 1.1271 1.7217 2.2076 1.5035 2.1103 2.4957 2.8991 1.3847 1.5193 0.6402 0.4394 -1.8703 -2.7832 -2.0762 -2.2632 -2.84 -2.2053 1.371 0.0892 0.4174 0.6638 1.6348 1.948 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034245C800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 155.8554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.89 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18339642351313457964 10622 236 18269254885353284847 11545043 162 17703792543566699073 117089 54 18411704274869571678 11796584 16 18131638855121965524 12107183 9 18195810669807924329 12107698 1 18201155580951947925 12236239 1 18342459227142701532 12633046 712 18272073998695738085 13583140 156 17060621105328638901 1361 2 18335979869961594798 13782708 43 17417808491161344391 14068700 675 18264481781761476274 14118638 360 18339358673161098606 14347332 77 18270959163226004143 14790565 3 18113907021973583500 14840074 17 17167864162356006495 14856354 85 18272374170250397517 15082195 135 17461167822929897292 15183329 4 18187082862739631150 15361156 5 18114755862440585254 15439362 3 17841160952865617413 15799311 1 18339654368531939838 15840311 113 17896048667534375613 17349148 13 13973691658450699848 17844677 252 18059575844624258401 18393751 57 15973812410730882609 19958102 18 18262226815475660598 21033648 29 16845279553900069785 21236236 1 18409450310528434243 21781055 127 17559677236265416049 21814621 53 17561361764534063682 21987440 362 17397549710479306485 22393880 68 17895459354590928845 22950370 63 18410009935960916716 23522609 53 18191050974176898428 23559900 14 18335412499879508365 23569914 152 17832106517197124415 23569943 247 18045777888656229202 24771293 8 18261954159053661412 24771750 20 16811532445356678996 3004659 81 18260263041375954506 3459 83 18337391535100232394 350125 39 18408884071004461209 3610482 184 18262819426699789277 4073 2 18261115226916241210 497634 4 18408601487757526429 5104073 3 18202560678991060392 57527295 17 18339931514651107880 59755656 520 18340202987044839389 6086070 43 17703788111039455609 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 732.98 16.08 3.75 1.66 6.52 1.69 0.05 4.3 2.47 -2.36 -0.32 -0.15 -0.24 -2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1576.696 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 397.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.57 10 0.06 12 -0.28 14 0.28 2 -0.43 22 0.49 25 -0.14 26 0.06 27 0.66 29 -0.29 3 -0.57 32 0.49 33 0.08 36 0.49 37 0.28 4 -0.57 5 -0.56 61 0.15 65 0.15 7 0.14 8 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 19 30 31 hydrophobe 3 26 34 35 hydrophobe 6 14 17 26 29 32 33 rings 6 6 7 8 12 22 25 rings 6 6 8 9 10 11 13 rings 6 7 12 14 15 17 20 rings 6 9 10 16 18 19 23 rings 37 7 7 0 0 0 0 28 1 2