71421534 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 17 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 13 14 14 14 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 12 9 23 11 24 7 13 12 13 7 8 12 10 9 25 11 11 26 15 17 18 19 18 27 17 20 22 28 29 21 30 21 31 32 33 34 35 36 37 38 39 40 41 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 15 13 27 18 14 29 3 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 -1.4523 -5.8856 -5.1631 -0.5809 0.0818 -2.2481 -1.8688 -3.5978 -4.5806 -2.873 -4.2175 -1.217 0.3243 4.1902 1.7135 6.5006 5.1658 2.7799 4.5493 6.8597 5.8839 7.5432 -6.1696 -5.738 -3.8378 -2.6071 1.8487 4.8912 2.6201 3.8264 7.8959 6.1647 8.5232 7.3024 7.6202 -7.2542 -5.7159 -5.897 -6.4771 -6.242 -4.9696 3.3358 0.5757 -2.0765 -0.9644 1.3025 0.7537 -0.5831 1.1408 0.1941 -1.5097 -1.1325 1.6501 -0.001 -0.066 -0.4204 0.2244 0.6222 0.3536 -1.1523 -0.8618 -1.5502 0.9596 1.9563 -2.7509 2.1841 -2.5531 -1.4623 1.468 1.3773 -1.7042 -1.1824 -2.3934 0.8837 2.0259 0.5495 2.0791 2.5909 2.2669 -3.4647 -2.0397 -3.3 0.6655 -0.2849 -0.6918 -0.0263 0.4524 0.1166 -0.0876 0.0501 -0.2214 -0.3575 -0.4253 0.3838 0.2403 0.0695 0.3044 -0.5748 -0.6517 -0.0122 0.8677 0.2234 0.9444 -1.347 -0.063 0.4256 0.2151 -0.5207 0.581 -1.2787 -0.345 1.4614 0.2912 1.5689 -0.8637 -1.4162 -2.3589 -0.1509 -0.832 0.9514 0.0518 1.0877 0.9789 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0441CE5E00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.0389 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.558 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18333169466505836202 10411042 1 18196369437402254311 10595046 47 18335139783200866416 10968037 39 18409168817881120588 11315181 36 18060422425601378393 11524674 6 16487253287660840503 11963148 33 18272644671507669846 12107183 9 17543626436341846218 12166972 35 18040999578767530980 12236239 1 18259703398125234430 12516196 113 18201718479355114792 12788726 201 18340485565084054976 13288520 33 18341894117258067095 13533116 47 18186796947199506842 13782708 43 17346591985143520910 13862211 1 18271519901049916759 14251752 14 18334852784142189925 14251764 18 18410855460756019723 15183329 4 18260541216941991182 15419008 47 17346594167303575136 1577012 14 18259704493452612798 15927050 60 17551789652816412756 16087824 20 18268991987307718721 17093844 174 18343858918719496667 18681886 176 18339640144275443088 18927931 339 18059852879058127951 19427546 20 18408886205176537141 21150785 3 17385722547329756654 21236236 1 18201157642204304569 21267235 1 18340207505265902235 220451 1 18334012774517488194 2297311 6 18131356314777262656 23035841 295 18411698768656921329 23081809 10 18186517705157292834 23198884 109 16877941629087207181 23402539 116 18412538808330511607 23522609 53 18194711265787160224 23536379 177 18259983760578814922 23559900 14 18342729762784975184 29717793 49 18409452458608265814 3004659 81 18408602574426449808 335352 9 18413384333716867837 34797466 226 17561090254794472644 350125 39 18410854339537901656 397830 11 16414333741063269538 4073 2 17676494968969701202 4325135 7 18408887313551815012 497634 4 18260828172661118156 5104073 3 18272931665400181017 559249 180 18410852157836738671 59755656 215 17275108302047552214 59755656 520 17167864153776823067 636775 8 18264218065567621342 67856867 119 18335986471241835684 7226269 152 18410573951361756449 999808 66 17895766200763013803 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 474.08 19.86 2.49 0.87 19.73 0.58 -0.04 -3.76 -3.42 -4.11 0.45 0.9 0.02 -1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1022.057 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 263.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 5 3 6 2 1 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.18 10 -0.15 11 0.08 12 0.49 13 0.65 14 0.03 15 -0.18 16 -0.14 17 -0.15 18 -0.18 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.62 5 -0.62 7 0.31 8 -0.15 9 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 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 5 acceptor 3 4 5 13 cation 6 14 16 17 19 20 21 rings 6 4 5 6 7 12 13 rings 6 6 7 8 9 10 11 rings 24 0 0 0 1 0 1 0 1 1