PC-Compounds ::= { { id { id cid 71719216 }, 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, 45, 46, 47, 48 }, element { cl, s, o, o, o, o, o, o, o, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 28 }, aid2 { 19, 22, 24, 13, 14, 12, 38, 16, 23, 17, 41, 21, 29, 48, 29, 15, 21, 37, 24, 28, 13, 17, 30, 31, 32, 18, 19, 16, 20, 18, 33, 34, 35, 20, 36, 22, 39, 40, 42, 43, 44, 25, 27, 45, 27, 28, 29, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 17, below 30, 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, 45, 46, 47, 48 }, conformers { { x { { 37413, 10, -4 }, { -39304, 10, -4 }, { 41363, 10, -4 }, { 69558, 10, -4 }, { -252, 10, -3 }, { 83444, 10, -4 }, { -7951, 10, -4 }, { -54173, 10, -4 }, { -45612, 10, -4 }, { -9199, 10, -4 }, { -47577, 10, -4 }, { 62469, 10, -4 }, { 48805, 10, -4 }, { 28956, 10, -4 }, { 3509, 10, -4 }, { 6676, 10, -4 }, { 70734, 10, -4 }, { 19398, 10, -4 }, { 25789, 10, -4 }, { 13066, 10, -4 }, { -14046, 10, -4 }, { -28426, 10, -4 }, { 1615, 10, -4 }, { -41876, 10, -4 }, { -38032, 10, -4 }, { -46016, 10, -4 }, { -40175, 10, -4 }, { -49503, 10, -4 }, { -48386, 10, -4 }, { 61473, 10, -4 }, { 4355, 10, -3 }, { 49983, 10, -4 }, { 72468, 10, -4 }, { 65824, 10, -4 }, { 22275, 10, -4 }, { 11267, 10, -4 }, { -15628, 10, -4 }, { 70493, 10, -4 }, { -29927, 10, -4 }, { -3061, 10, -3 }, { 88465, 10, -4 }, { -6909, 10, -4 }, { 3965, 10, -4 }, { 979, 10, -3 }, { -33462, 10, -4 }, { -37225, 10, -4 }, { -54099, 10, -4 }, { -55725, 10, -4 } }, y { { 27832, 10, -4 }, { 28671, 10, -4 }, { -1801, 10, -4 }, { -682, 10, -4 }, { -10689, 10, -4 }, { -2281, 10, -3 }, { 39612, 10, -4 }, { -34194, 10, -4 }, { -3845, 10, -3 }, { 165, 10, -2 }, { 5627, 10, -4 }, { -12414, 10, -4 }, { -8274, 10, -4 }, { 2885, 10, -4 }, { 11865, 10, -4 }, { -1678, 10, -4 }, { -19438, 10, -4 }, { -6166, 10, -4 }, { 16428, 10, -4 }, { 20918, 10, -4 }, { 29639, 10, -4 }, { 30713, 10, -4 }, { -24315, 10, -4 }, { 1095, 10, -3 }, { 356, 10, -3 }, { -16019, 10, -4 }, { -10176, 10, -4 }, { -7755, 10, -4 }, { -30336, 10, -4 }, { -18655, 10, -4 }, { -17204, 10, -4 }, { -128, 10, -3 }, { -12886, 10, -4 }, { -28618, 10, -4 }, { -16608, 10, -4 }, { 3152, 10, -3 }, { 9329, 10, -4 }, { 51, 10, -2 }, { 40717, 10, -4 }, { 23506, 10, -4 }, { -27276, 10, -4 }, { -30038, 10, -4 }, { -28388, 10, -4 }, { -25682, 10, -4 }, { 8154, 10, -4 }, { -16161, 10, -4 }, { -11474, 10, -4 }, { -43877, 10, -4 } }, z { { 10655, 10, -4 }, { 3518, 10, -4 }, { 7305, 10, -4 }, { 6433, 10, -4 }, { -8744, 10, -4 }, { -2859, 10, -4 }, { -2409, 10, -4 }, { -9102, 10, -4 }, { 11521, 10, -4 }, { -6674, 10, -4 }, { -7451, 10, -4 }, { 2378, 10, -4 }, { -2963, 10, -4 }, { 3891, 10, -4 }, { -3194, 10, -4 }, { -4264, 10, -4 }, { -8316, 10, -4 }, { -722, 10, -4 }, { 4963, 10, -4 }, { 1422, 10, -4 }, { -6191, 10, -4 }, { -10794, 10, -4 }, { -9505, 10, -4 }, { 3593, 10, -4 }, { 14665, 10, -4 }, { 3203, 10, -4 }, { 14388, 10, -4 }, { -7357, 10, -4 }, { 261, 10, -3 }, { 11321, 10, -4 }, { -6518, 10, -4 }, { -11341, 10, -4 }, { -16918, 10, -4 }, { -1169, 10, -3 }, { -1097, 10, -4 }, { 2476, 10, -4 }, { -9965, 10, -4 }, { -1331, 10, -4 }, { -14983, 10, -4 }, { -1873, 10, -3 }, { -9888, 10, -4 }, { -13319, 10, -4 }, { 388, 10, -4 }, { -16667, 10, -4 }, { 23369, 10, -4 }, { 22964, 10, -4 }, { -16458, 10, -4 }, { -9386, 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 "0446593000000012" }, { 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 { 967679, 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 { 71123, 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 { "11393246 34 18341892982970119183", "12422481 6 17775284971701289174", "12645989 146 18268994348479207735", "13540713 4 18340186558594868400", "13782708 43 18343866623954232778", "14117953 113 18412262840356683535", "14856354 85 18410297977715750743", "14950920 106 17632582690474382209", "14955137 171 18131068195913848488", "15021287 119 17489298690286943684", "17492 89 18120658195878664763", "18608769 82 18411418372323754210", "18927931 339 18260554390007653449", "21236236 1 18339079293917496732", "23559900 14 18409158926952136081", "350125 39 18412824690418967092", "397830 11 18343291583963513312", "4616759 239 17987224535253442488", "484989 97 18341615902615026314", "5104073 3 18201159935590065169", "8863177 126 18411698794764432768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55148, 10, -2 }, { 1722, 10, -2 }, { 465, 10, -2 }, { 112, 10, -2 }, { 2702, 10, -2 }, { 2, 10, -1 }, { 15, 10, -2 }, { -1498, 10, -2 }, { 1, 10, 0 }, { -51, 10, -1 }, { -31, 10, -2 }, { -73, 10, -2 }, { -7, 10, -2 }, { 175, 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 { 1133391, 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 { 319, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 18, 6, 7, 23, 57, 34, 56, 12, 49, 41, 26, 16, 40, 46, 55, 50, 30, 43, 21, 61, 52, 54, 28, 35, 15, 29, 24, 20, 63, 48, 38, 45, 58, 27, 47, 25, 53, 5, 44, 11, 13, 60, 10, 17, 62, 39, 3, 51, 31, 59, 36, 9, 19, 42, 37, 14, 32, 4, 33, 2, 22, 1, 8 } } } } }, 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 { "38", "1 -0.18", "10 -0.55", "11 -0.62", "12 0.28", "13 0.28", "14 0.08", "15 0.12", "16 0.08", "17 0.28", "18 -0.15", "19 0.18", "2 -0.33", "20 -0.15", "21 0.57", "22 0.29", "23 0.28", "24 0.41", "25 -0.15", "26 0.09", "27 -0.15", "28 0.16", "29 0.63", "3 -0.36", "35 0.15", "36 0.15", "37 0.37", "38 0.4", "4 -0.68", "41 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.36", "6 -0.68", "7 -0.57", "8 -0.65", "9 -0.57" } }, { 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 { 11, 10, 0 } }, { 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 { "14", "1 10 donor", "1 11 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 29 anion", "6 11 24 25 26 27 28 rings", "6 14 15 16 18 19 20 rings" } } }, count { heavy-atom 29, 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 3 } } }