PC-Compounds ::= { { id { id cid 76382333 }, atoms { aid { 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 }, element { s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 16, 20, 12, 21, 7, 10, 33, 11, 12, 36, 15, 21, 40, 8, 11, 26, 9, 27, 28, 10, 29, 30, 31, 32, 34, 35, 13, 14, 17, 15, 37, 16, 18, 18, 38, 39, 20, 21, 22, 23, 24, 41, 25, 42, 25, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 26, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 29628, 10, -4 }, { -25803, 10, -4 }, { 45478, 10, -4 }, { -689, 10, -2 }, { -31638, 10, -4 }, { 24099, 10, -4 }, { -55268, 10, -4 }, { -56075, 10, -4 }, { -70119, 10, -4 }, { -77655, 10, -4 }, { -44869, 10, -4 }, { -22846, 10, -4 }, { -996, 10, -3 }, { 1094, 10, -4 }, { 13689, 10, -4 }, { 14902, 10, -4 }, { -8636, 10, -4 }, { 3689, 10, -4 }, { 43742, 10, -4 }, { 40982, 10, -4 }, { 37821, 10, -4 }, { 53037, 10, -4 }, { 4752, 10, -3 }, { 59424, 10, -4 }, { 56665, 10, -4 }, { -53065, 10, -4 }, { -54911, 10, -4 }, { -48448, 10, -4 }, { -69893, 10, -4 }, { -74779, 10, -4 }, { -79596, 10, -4 }, { -8727, 10, -3 }, { -70621, 10, -4 }, { -47026, 10, -4 }, { -44788, 10, -4 }, { -28683, 10, -4 }, { 34, 10, -4 }, { -1702, 10, -3 }, { 4356, 10, -4 }, { 20972, 10, -4 }, { 55359, 10, -4 }, { 45568, 10, -4 }, { 6656, 10, -3 }, { 61642, 10, -4 } }, y { { -1295, 10, -3 }, { 20825, 10, -4 }, { 24746, 10, -4 }, { 4103, 10, -4 }, { -148, 10, -4 }, { 16831, 10, -4 }, { 1449, 10, -4 }, { -12928, 10, -4 }, { -14081, 10, -4 }, { -2001, 10, -4 }, { 3424, 10, -4 }, { 8896, 10, -4 }, { 3704, 10, -4 }, { 12169, 10, -4 }, { 7303, 10, -4 }, { -6138, 10, -4 }, { -9706, 10, -4 }, { -14574, 10, -4 }, { 3201, 10, -4 }, { -9733, 10, -4 }, { 15422, 10, -4 }, { 5152, 10, -4 }, { -20614, 10, -4 }, { -5732, 10, -4 }, { -18621, 10, -4 }, { 8065, 10, -4 }, { -20056, 10, -4 }, { -1522, 10, -3 }, { -13883, 10, -4 }, { -2349, 10, -3 }, { 5133, 10, -4 }, { -4825, 10, -4 }, { 14115, 10, -4 }, { -2855, 10, -4 }, { 13858, 10, -4 }, { -9685, 10, -4 }, { 22667, 10, -4 }, { -16608, 10, -4 }, { -2501, 10, -3 }, { 26494, 10, -4 }, { 15148, 10, -4 }, { -30791, 10, -4 }, { -4141, 10, -4 }, { -27127, 10, -4 } }, z { { -16894, 10, -4 }, { 1342, 10, -4 }, { -7629, 10, -4 }, { 7819, 10, -4 }, { 9326, 10, -4 }, { -6206, 10, -4 }, { 3, 10, -1 }, { -1908, 10, -4 }, { -7641, 10, -4 }, { -2247, 10, -4 }, { 13914, 10, -4 }, { 3258, 10, -4 }, { -1038, 10, -4 }, { -182, 10, -3 }, { -5718, 10, -4 }, { -9519, 10, -4 }, { -4406, 10, -4 }, { -8742, 10, -4 }, { 788, 10, -4 }, { -369, 10, -3 }, { -5091, 10, -4 }, { 11134, 10, -4 }, { 2285, 10, -4 }, { 17055, 10, -4 }, { 12628, 10, -4 }, { -5491, 10, -4 }, { 6353, 10, -4 }, { -9422, 10, -4 }, { -18592, 10, -4 }, { -4526, 10, -4 }, { -10342, 10, -4 }, { 214, 10, -3 }, { 8536, 10, -4 }, { 22636, 10, -4 }, { 1727, 10, -3 }, { 11121, 10, -4 }, { 882, 10, -4 }, { -43, 10, -2 }, { -11759, 10, -4 }, { -69, 10, -2 }, { 14738, 10, -4 }, { -1033, 10, -4 }, { 25085, 10, -4 }, { 17191, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "048D807D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 763397, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50761, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 16773790420047444730", "10638233 991 9223229646295096323", "106641 1 18342167874521406162", "11505856 67 15442745012991379036", "11719270 70 18202283593840619975", "11724838 91 18201433697074290014", "11796584 16 16081095904062418664", "12166972 35 17894633655982530005", "12236239 1 18201722860369371775", "12403259 118 18341334383597379752", "12403260 363 18409172086552206085", "12516196 113 17346883347567210281", "12596602 18 16128664011718357235", "12670543 26 11963392929302113163", "12730499 353 12967134912782550108", "12916748 109 14908186334682619539", "13533116 47 18186521003628684384", "13782708 43 17749388148573162591", "13862211 1 18410012135253061031", "13914758 101 17822286847942874705", "14211702 104 18263089954090179627", "14251752 14 14201396075936118995", "14251764 18 18411981377737152072", "14461889 52 17132112459299911791", "14933364 13 8935001477993529123", "15183329 4 18410580591465462175", "15188451 53 17894906292068967266", "15210252 30 11095867273531563658", "15419008 42 17983292626154510101", "15475509 35 16878213191970509112", "17857418 61 18411139138808334227", "18222031 100 15357701872937858564", "19377110 9 17346593071585273191", "20028762 73 18342740689029178678", "20511986 3 18059850637370276095", "20567600 234 17632289086414886770", "21130935 74 17775008942949370359", "21150785 3 9439398047605093395", "21267235 1 18338517440140903198", "21304304 249 18334575716224314394", "21344244 78 18411688877991603472", "21521721 280 12031790283902266205", "22061861 79 17385442128999214895", "22079108 93 16702297953448079246", "22149856 69 17274279296287649171", "23016692 55 13334735726186749754", "23081809 10 18410303518830457145", "23559900 14 15864648252700333269", "25147074 1 18199179758335197910", "29717793 49 14996286911640303022", "3004659 81 18411710888891191604", "34797466 226 14476964505745973537", "4072396 5 18343866619142281510", "4073 2 17897170323722918123", "4325135 7 17917997182966235895", "4340502 62 17060338513417871158", "465052 167 18260553303591930626", "474113 269 17896301550533930115", "5104073 3 18340501031609291617", "59682541 35 17988917903266359306", "59755656 215 15936683796703165827", "8988823 20 18040716982951580932", "960060 61 10953746612226802938" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49166, 10, -2 }, { 194, 10, -1 }, { 201, 10, -2 }, { 129, 10, -2 }, { 2822, 10, -2 }, { 24, 10, -2 }, { -18, 10, -2 }, { -466, 10, -2 }, { -528, 10, -2 }, { -193, 10, -2 }, { 37, 10, -2 }, { -134, 10, -2 }, { -24, 10, -2 }, { -141, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1058151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 49, 30, 55, 40, 33, 15, 18, 8, 29, 52, 58, 31, 56, 51, 20, 36, 59, 22, 6, 41, 14, 43, 35, 24, 48, 10, 9, 27, 45, 12, 54, 7, 11, 23, 17, 50, 28, 38, 25, 53, 1, 5, 57, 46, 2, 47, 21, 19, 32, 39, 13, 37, 44, 34, 42, 26, 4, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.2", "10 0.27", "11 0.3", "12 0.54", "13 0.09", "14 -0.15", "15 0.12", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 0.1", "21 0.54", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "33 0.36", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.73", "6 -0.55", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 54, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 13 14 15 16 17 18 rings", "6 19 20 22 23 24 25 rings", "7 1 6 15 16 19 20 21 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }