2217709 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 15 18 18 19 19 19 20 21 21 22 22 23 9 20 23 16 17 7 9 16 16 17 30 11 12 13 14 15 10 17 18 14 24 15 25 19 26 27 28 29 20 31 32 33 34 21 22 35 23 36 37 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 10 9 17 18 20 31 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 0.763 3.4606 -1.3089 3.2301 -0.363 0.9328 -1.6583 -4.1386 0.7778 2.0745 -1.7627 -2.7757 -5.4708 -3.0089 -4.022 -0.3321 2.1668 3.2152 -5.7632 3.3673 3.436 3.5854 3.5948 -0.9386 -2.7357 -5.5269 -6.2599 -3.0898 -4.8918 0.952 4.1656 -5.7593 -6.7472 -5.0165 3.3868 3.6748 3.6837 0.9535 1.8582 -3.244 -3.0815 -1.0946 -3.0908 -0.4476 0.7933 -0.2662 -0.9969 0.8153 -1.099 1.4594 1.4392 -0.4759 -2.5142 -2.4702 -0.2919 2.3044 1.1398 1.9174 3.2408 3.1515 1.3292 -2.0432 2.0925 0.7066 2.4211 -0.9799 -4.1072 -0.8221 1.6918 2.7757 3.096 1.5964 4.1464 3.8765 0.2432 1.1224 -0.2694 0.1213 -0.0337 0.0543 -0.1013 -0.2299 0.0778 0.0563 -0.6678 0.4022 -0.2994 -0.7319 0.3369 -0.0743 0.0849 0.0237 0.9379 -0.0108 -1.1241 -0.6454 0.7272 -1.1501 0.9335 -1.1938 -0.4205 -1.1908 0.7503 0.0533 0.0165 1.8459 0.8496 1.0624 -2.1552 -1.2276 1.5231 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0021D6ED00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.2003 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18334585641851356092 10411042 1 17690279309481147126 10670039 82 17901112129244295228 10871710 139 17761214718747673358 12107183 9 18191848211208412056 12173636 292 18122339353014242606 12390115 104 18267601267119753381 12403259 226 17899692358420331111 12730499 353 18409739469106562137 12788726 201 17398400109676505580 12925494 130 18121495748941004241 13140716 1 18335696139504327970 13583140 156 16734361898757798184 138480 1 18121778335865026646 13878862 14 18191004730738542413 13955234 65 18336827481313888059 13965767 371 18115851045005655268 14123255 52 18338796831061254772 14251764 75 18266470969124721433 14468879 13 18188214320007029785 14790565 3 18338524144015640165 14848178 96 18412262843887110081 14955137 171 18191298287431928242 15196674 1 18409730630380631191 15342168 16 18408886252441958229 15475509 35 16588587474779609947 15475509 8 17483981284287699918 17834072 32 18410293652852676413 17980427 23 17984105307034331130 18681886 176 18197770007976715498 18785283 64 18335421205899569227 19427546 62 18409730626207048159 20510252 161 17837216235509297586 21860390 5 18128819633946043494 23227448 37 18195808702538790509 23558518 356 18116429439123565418 23559900 14 18339357461706261418 283562 15 17833542770997552706 3178227 256 18191598453436066819 335352 9 18410855435112979294 350125 39 18336830779859333492 474 4 18410292497543286633 5048184 11 18338236093079580340 5104073 3 18333734589997241475 6034566 193 18046367467491105389 633830 44 18271806804864757277 7064713 232 18263639743962917588 7364860 26 18338795624676688982 7808743 9 17903639932194095036 8272917 22 18269558251925054103 84936 182 18343862212543103616 9981440 41 18192987343154658386 9999458 23 18262238802766241999 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 439.89 10.24 4.19 0.85 10.22 1.13 0.01 -9.36 0.95 -3.72 0.13 -0.08 -0.47 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 966.144 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 235.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 9 5 8 7 2 3 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.03 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 0.69 17 0.62 18 -0.11 2 -0.28 20 0.09 21 -0.15 22 -0.15 23 -0.01 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 -0.14 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 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 20 21 22 23 rings 6 5 6 9 10 16 17 rings 6 7 8 11 12 14 15 rings 23 0 0 0 1 1 0 0 1 3