70995413 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 8 8 8 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 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 15 15 16 16 9 29 14 30 17 31 5 6 18 19 7 8 9 11 10 12 13 20 15 14 21 16 22 23 24 25 14 26 17 27 17 28 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 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 2.1339 -4.6922 4.7071 -0.0141 -1.258 1.2533 -2.2735 -1.3964 2.2643 -3.4274 1.4031 -2.1477 -2.5504 -3.5659 3.425 2.564 3.575 -0.0142 0.016 -0.6195 -4.2254 0.6291 -2.0668 -1.2817 -3.0268 -2.6469 4.2137 2.6756 2.9303 -4.6188 5.2978 1.235 -1.716 -1.5182 1.4398 0.6146 0.6529 0.8965 -0.4508 0.5896 0.113 -0.0135 2.0317 -1.234 -0.9522 -0.1399 -0.7427 -0.806 2.2763 1.9243 -0.6805 0.3237 0.0302 2.9852 1.8945 2.1061 -2.0599 -0.19 -1.2583 1.0775 -2.406 -1.454 2.1671 0.1605 -0.7507 0.2769 0.2313 0.0151 -0.6827 1.1211 0.9742 -0.7066 -1.2011 -1.6447 1.0973 0.1834 0.7169 -1.4586 -0.4995 -0.4292 1.2614 1.8457 -1.4144 -1.9625 -1.1123 -2.3003 -2.295 1.797 1.4638 -2.4085 2.7025 0.8421 0.0194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043B4DD500000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.4483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 17748832916390882236 10751810 167 17167582687168233995 11031198 65 12829491441436230816 11471102 22 17632293480166514688 11543360 7 17967828128237586188 11582403 64 16323631612051884560 11796584 16 18119525432550974294 12202030 40 18342179963862586572 12236239 1 16226042262878678933 12251169 10 14908185235123531741 12363563 72 18412552015186187015 12553582 1 17603870026752122081 13296908 3 18342453742258065208 13693222 15 17060336318652535768 13965767 371 13611478361686189691 14386348 63 18342176665327807247 15375462 189 15697999638959920082 15653759 3 18411981342960753756 16752209 62 17676477350797107003 16945 1 17894343372169936185 17870717 6 18188502263131063694 1813 80 16414654687306284708 19050596 39 14979953683357477071 19141452 34 18271809081725392655 19433438 48 15338827634538872548 19862831 5 16226052214233371303 200 152 16702009851627052797 20645476 183 15791733039946324027 20645477 70 17632282454674359804 20871999 31 18040440962256379644 231179 274 11241974784960084470 23402539 116 17749385953812868895 23402655 69 14418129616989819454 23403322 49 18338240362329878518 23557571 272 18114455755537710780 23559900 14 18261384525734669820 23598291 2 16081918231570539000 26918003 58 17418094304218443243 3082319 5 16298386863731846092 31174 14 17846214513784779008 3286 77 17989494042969140859 474 4 15983391179421059824 5262128 65 17532114789347047252 6049 1 18341606018798714560 7097593 13 14620524363187786388 74978 22 16298394590383344804 7615 1 15936955362911119508 77492 1 16226038955717074208 8030462 33 16370725941347306681 90316 7 14405189447784382419 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.24 7.96 1.67 1.52 0.81 0.51 0.39 -3.45 -2.56 -1.95 -0.22 1.57 0 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 717.907 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 183.2 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 5 7 12 6 4 8 1 11 9 3 2 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.53 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.08 2 -0.53 20 0.15 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 31 0.45 4 0.29 5 -0.14 6 -0.14 7 -0.14 8 -0.15 9 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 donor 1 2 donor 1 3 donor 6 5 7 8 10 13 14 rings 6 6 9 11 15 16 17 rings 17 0 0 0 0 0 0 0 1 81