70576038 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 42 43 44 45 8 8 8 8 8 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 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 19 19 20 20 20 21 21 21 23 6 13 12 14 22 44 18 23 45 7 8 24 9 25 26 10 27 28 11 29 30 11 31 32 33 34 15 20 21 17 19 16 17 18 23 18 22 35 22 42 36 37 38 39 40 41 43 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 15 12 18 23 5 43 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 38 39 40 41 42 43 44 45 -2.6718 1.4656 1.148 3.4007 5.6877 -3.4796 -4.1266 -4.5279 -5.0804 -5.4817 -6.1265 2.6902 -1.3416 0.7873 3.5458 1.387 -0.5755 2.8388 -0.7452 2.3414 3.3679 0.6199 4.8766 -2.8729 -4.6674 -3.356 -4.0322 -5.0933 -4.5084 -5.5795 -6.2607 -4.9338 -6.7493 -6.792 -1.0304 1.6789 1.805 3.2401 2.6448 4.1999 3.7131 -1.3455 5.4482 2.0695 6.5969 -0.8368 1.4255 -3.3441 -2.0856 1.331 0.0139 1.0868 -0.8204 1.9653 0.058 1.1317 1.5297 -0.88 0.2438 0.285 -0.9666 0.2833 -1.0246 -2.0866 1.7909 2.7961 -2.1346 0.2385 0.5183 0.6092 1.7077 -1.5401 -1.4225 2.5569 2.6755 -0.5637 0.5363 1.7862 0.6552 1.2267 2.6595 0.9481 1.9746 3.6209 3.1438 2.6469 -2.9916 -0.6758 -3.2453 1.0064 0.941 0.5166 -0.3311 -0.403 0.1363 0.1346 1.0092 -0.6007 0.2063 -1.4036 -0.5304 -0.242 0.6557 0.423 -0.1062 0.079 0.7258 -0.1666 0.2936 -1.7197 0.3143 0.009 0.0587 -0.6319 1.8366 1.4802 -1.2632 0.1224 -0.5191 0.8751 -1.8591 -2.2248 -1.1505 0.2001 1.0163 -1.8136 -2.1702 -2.319 0.3633 -0.3059 1.3443 0.2388 0.1534 -0.6151 0.2578 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434E7A600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.1629 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17618223910229679218 10595046 47 18343297042856104215 10693767 8 17916589713731514238 11089746 13 18408879659313698256 11471102 20 18411420574808670258 11578080 2 13841705222470936292 11796584 16 13326309034759338949 12011746 2 18411708686311427350 12236239 1 17775565329717275501 12403259 118 17896320405408087192 12403259 415 18337961215209332441 12633257 1 16515964864924827485 12730499 353 18334019363625288755 12769317 202 18411128113579962065 12788726 201 17059782096943261225 13103583 49 10881674673061436007 13402501 40 18113613457069967485 14251764 30 10665769072010126912 14528608 73 18343863320496569759 14848178 96 18408323311015330049 15196674 1 18411984641527467619 15510800 12 13540736982964145133 1601671 61 18261114075896784116 18335252 98 18408888452414707915 200 152 17988922258758465715 20612939 158 18339642235681812555 20715895 44 18408321073036591113 21033648 144 18114453565473155197 21033648 29 16878221953682596029 21054139 6 18201708592098001399 21298829 104 18341051830816103385 21304253 335 18261115231401398540 21709351 56 18335420196751137935 22393880 68 18131345349825950487 22950370 63 8935010281964453001 231179 274 17676203550837380819 23402539 116 18343862229570017549 23402655 69 18343580729229379719 23559900 14 18411420579330809370 2838139 119 18335415785809513013 335352 9 18411140234642101918 34934 24 18409727391959427034 4072396 5 18335690621114736210 4280585 95 17197714610065425399 474 4 18260550022168175771 495365 180 18272080634562414480 5104073 3 18333736805963216867 543358 83 18269277863675335067 59755656 215 18410015403733852940 6328613 192 18115878558835322228 633830 44 18334009472183561515 8272917 22 18341054012574723415 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 443.98 12.45 2.76 1.02 11.08 0.72 -0.25 -6.6 -2.14 -1.89 -0.16 0.57 -0.27 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 954.231 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 46 4 21 44 30 48 23 27 43 29 47 28 35 41 45 12 42 22 26 5 24 3 6 36 32 34 17 2 20 7 31 33 37 8 38 18 39 19 25 10 40 14 16 9 11 13 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.36 12 0.42 13 0.08 14 0.08 15 -0.12 16 0.09 17 -0.15 18 0.47 19 -0.15 2 -0.36 22 0.08 23 -0.07 3 -0.53 35 0.15 4 -0.57 42 0.15 43 0.15 44 0.45 45 0.45 5 -0.53 6 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 12 20 21 hydrophobe 6 13 14 16 17 19 22 rings 6 2 12 14 15 16 18 rings 6 6 7 8 9 10 11 rings 23 0 0 0 1 1 0 0 1 14