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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 61 62 63 64 65 66 67 68 69 -7.7853 -7.4513 8.4496 3.1963 3.1557 -3.9426 -0.1619 6.4963 -1.6536 -1.5689 -2.7765 -3.3689 -1.5829 6.0716 7.5473 6.9747 5.1731 7.9819 7.4239 3.9136 2.0248 -0.3785 0.8351 2.0027 -0.4137 -1.6024 0.7916 -2.4152 -2.6873 -2.7785 -2.5274 -3.9211 -5.1171 -3.9199 -1.2933 3.0457 -6.3121 -5.1148 -6.311 5.5107 6.9317 7.1949 8.416 7.8141 6.1746 4.8815 5.6973 7.1643 8.8059 7.8364 6.5876 4.1505 3.2865 0.9039 0.723 -1.4102 -0.7761 -2.6406 -3.414 -3.2355 -3.1737 -5.1347 -3.0065 4.0568 2.6796 2.4506 -5.1148 -0.8515 -2.522 1.3503 4.1746 2.2724 -0.811 1.9253 -2.4617 -4.7293 0.2283 -2.0763 1.9929 -0.0272 -4.8638 -5.0777 -1.1002 0.1303 1.0238 -1.7414 1.5282 2.4004 -0.9187 -0.118 -0.0774 -0.7861 1.251 1.3052 -0.6851 1.9487 -4.3249 1.2895 -2.8495 -5.0726 2.0311 1.4068 3.3749 -4.9307 3.3274 2.1261 4.0944 3.4699 -1.0318 -1.75 -0.3989 -0.4118 0.5153 1.1533 -2.7316 -1.907 2.0744 1.458 2.972 2.9763 0.0778 -1.4313 -1.8534 3.0174 -4.4157 -2.5813 -6.1504 -4.7393 -4.4026 -5.8519 0.3619 3.888 3.6994 3.8596 3.5408 5.1401 -5.0123 -5.2584 -0.6798 0.1568 0.3985 -0.3061 -0.7914 0.8748 -0.7774 0.0707 0.5412 -0.1982 0.3188 1.9729 -2.5485 -0.3659 1.093 -1.0686 0.6868 1.5239 -0.5871 0.9224 -0.2803 0.0205 -0.008 -0.5229 -0.2229 0.2863 -0.4927 0.9997 0.0713 0.8097 -0.3333 0.092 -0.2618 0.466 -1.2083 -1.0287 -0.2416 0.486 0.1324 -1.3069 -0.5729 1.9835 0.697 -1.5605 -1.8065 0.3139 1.633 2.0102 2.2412 -1.4246 -0.1723 1.3128 1.6621 0.1732 -0.6754 1.4264 0.5196 -0.1566 -0.8876 2.8724 2.1304 -0.5657 0.7569 -1.2255 -0.1441 -1.9231 0.7791 -3.2487 -2.8883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0406B94800000010 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.7177 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.159 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18191592050125462588 10190206 1 18270948112776182183 10940486 97 18335425715620895052 11007060 377 18410581647711172713 11227688 84 17254567508958903354 11443803 9 18187642488594198017 12522641 33 18268710511765583439 12539765 74 17986674770723005789 12925494 130 18341323488067502344 13008946 267 17837220268505616689 13540713 5 17823429369225733292 13692114 37 18340758291808566275 14190465 44 18410009970289545540 14725015 67 17544194874700300442 14849402 71 18411699872375157864 15406563 190 18339650065766578026 15968369 26 18194139425467350943 16126227 98 18409168779622424401 19301679 30 17975140047560340058 20028762 73 18267862792658702509 21133410 171 17401995396815512970 22311459 1 18334858282260037332 23522609 53 17531830051018871756 25019877 29 18339364059414033725 4017518 198 18129101126161373166 4073 2 18335703858346094298 5080951 261 18114727330761860950 5265222 85 18412261710199925185 6669772 16 18196938764960240991 6691757 9 18341619221855139409 6898599 12 18410578418111712278 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 737.97 21.43 7.47 1.21 26.9 10.91 0.14 -23.99 -2.8 -12.55 0.94 0.47 1.27 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1570.337 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 411.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 16 33 34 14 37 31 38 12 29 21 20 40 10 28 24 9 2 30 25 41 35 27 32 19 39 5 23 15 18 26 17 36 7 4 11 22 13 8 3 6 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.18 10 -0.62 11 -0.62 12 -0.99 13 -0.8 14 0.27 15 0.27 16 0.27 18 0.28 19 0.28 2 -0.19 20 0.28 21 0.08 23 -0.15 24 0.08 25 0.31 26 0.43 27 -0.15 28 0.33 29 0.62 3 -0.56 30 0.57 31 0.06 33 -0.15 34 -0.15 35 0.57 36 0.28 37 0.18 38 -0.15 39 0.19 4 -0.36 5 -0.36 54 0.15 55 0.15 57 0.37 6 -0.57 60 0.36 61 0.36 62 0.15 63 0.15 67 0.15 68 0.37 69 0.37 7 -0.57 8 -0.81 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 12 cation 1 12 donor 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 3 10 11 29 cation 6 10 11 22 25 26 29 rings 6 21 22 23 24 25 27 rings 6 3 8 15 16 18 19 rings 6 32 33 34 37 38 39 rings 39 1 1 0 0 0 0 0 1 36