PC-Compounds ::= { { id { id cid 71221880 }, 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, 49, 50, 51 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 7, 15, 13, 19, 15, 19, 6, 7, 8, 9, 10, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 12, 13, 14, 37, 16, 38, 39, 40, 41, 42, 43, 44, 17, 45, 46, 47, 18, 20, 19, 21, 22, 48, 23, 49, 23, 50, 51 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 14, below 37, 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, 49, 50, 51 }, conformers { { x { { 1138, 10, -3 }, { -1371, 10, -3 }, { 8568, 10, -4 }, { -5546, 10, -4 }, { 8385, 10, -4 }, { 22484, 10, -4 }, { 7928, 10, -4 }, { 3913, 10, -4 }, { -1524, 10, -4 }, { 33755, 10, -4 }, { -35456, 10, -4 }, { -48924, 10, -4 }, { -25828, 10, -4 }, { -2894, 10, -3 }, { 11305, 10, -4 }, { -56597, 10, -4 }, { 15061, 10, -4 }, { 7577, 10, -4 }, { -4238, 10, -4 }, { 26326, 10, -4 }, { 11355, 10, -4 }, { 30106, 10, -4 }, { 22621, 10, -4 }, { 25152, 10, -4 }, { 22171, 10, -4 }, { -2214, 10, -4 }, { 14732, 10, -4 }, { 10054, 10, -4 }, { 4557, 10, -4 }, { -6477, 10, -4 }, { 1322, 10, -4 }, { -1897, 10, -4 }, { -11671, 10, -4 }, { 31988, 10, -4 }, { 35133, 10, -4 }, { 43179, 10, -4 }, { -37366, 10, -4 }, { -47301, 10, -4 }, { -55211, 10, -4 }, { -3041, 10, -3 }, { -23444, 10, -4 }, { -19787, 10, -4 }, { -35708, 10, -4 }, { -26398, 10, -4 }, { -57812, 10, -4 }, { -51572, 10, -4 }, { -6657, 10, -3 }, { 32251, 10, -4 }, { 5604, 10, -4 }, { 38878, 10, -4 }, { 25562, 10, -4 } }, y { { -8368, 10, -4 }, { 11575, 10, -4 }, { 557, 10, -4 }, { 941, 10, -3 }, { -31745, 10, -4 }, { -32805, 10, -4 }, { -21279, 10, -4 }, { -45347, 10, -4 }, { -27622, 10, -4 }, { -36808, 10, -4 }, { 3884, 10, -4 }, { -2648, 10, -4 }, { 4999, 10, -4 }, { -402, 10, -3 }, { 1684, 10, -4 }, { 4874, 10, -4 }, { 14594, 10, -4 }, { 20007, 10, -4 }, { 13217, 10, -4 }, { 21327, 10, -4 }, { 32154, 10, -4 }, { 33474, 10, -4 }, { 38887, 10, -4 }, { -2321, 10, -3 }, { -40117, 10, -4 }, { -20846, 10, -4 }, { -24075, 10, -4 }, { -48411, 10, -4 }, { -53199, 10, -4 }, { -44945, 10, -4 }, { -18118, 10, -4 }, { -35167, 10, -4 }, { -2652, 10, -3 }, { -46613, 10, -4 }, { -2947, 10, -3 }, { -374, 10, -2 }, { 14007, 10, -4 }, { -12971, 10, -4 }, { -3174, 10, -4 }, { 10877, 10, -4 }, { -4974, 10, -4 }, { 859, 10, -4 }, { -4755, 10, -4 }, { -14188, 10, -4 }, { 15421, 10, -4 }, { 4268, 10, -4 }, { 52, 10, -3 }, { 17206, 10, -4 }, { 36492, 10, -4 }, { 38715, 10, -4 }, { 48345, 10, -4 } }, z { { 247, 10, -3 }, { -531, 10, -4 }, { 23502, 10, -4 }, { -21945, 10, -4 }, { -4022, 10, -4 }, { -10453, 10, -4 }, { 7319, 10, -4 }, { 1623, 10, -4 }, { -1512, 10, -3 }, { -101, 10, -3 }, { 751, 10, -3 }, { 3849, 10, -4 }, { -4387, 10, -4 }, { 18914, 10, -4 }, { 11655, 10, -4 }, { -6928, 10, -4 }, { 5356, 10, -4 }, { -5093, 10, -4 }, { -10253, 10, -4 }, { 10085, 10, -4 }, { -10817, 10, -4 }, { 4362, 10, -4 }, { -6088, 10, -4 }, { -15068, 10, -4 }, { -18639, 10, -4 }, { 11492, 10, -4 }, { 15449, 10, -4 }, { 10154, 10, -4 }, { -5991, 10, -4 }, { 5096, 10, -4 }, { -19754, 10, -4 }, { -23061, 10, -4 }, { -11141, 10, -4 }, { 3491, 10, -4 }, { 6979, 10, -4 }, { -656, 10, -3 }, { 11313, 10, -4 }, { 516, 10, -4 }, { 12824, 10, -4 }, { -1241, 10, -3 }, { -8256, 10, -4 }, { 22398, 10, -4 }, { 27495, 10, -4 }, { 15738, 10, -4 }, { -4268, 10, -4 }, { -16624, 10, -4 }, { -8141, 10, -4 }, { 18212, 10, -4 }, { -18958, 10, -4 }, { 8041, 10, -4 }, { -10542, 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 "043EC27800000001" }, { 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 { 594612, 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 { 35523, 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 { "12788726 201 17181663866344759251", "133893 2 18199488613833876315", "13533116 47 18272367560833616993", "13540713 5 17177416951761103872", "14617773 55 17108741493600887104", "17138139 8 17267190933722895815", "20600515 1 17196025743240912821", "20645477 70 18334287678769177317", "22620623 9 17257963883313071452", "23557571 272 17330837916321618622", "23559900 14 18337665305470181217", "25147074 1 17104514941319616580", "3060560 45 18409729590455181164", "35225 105 17484522596338314779", "6438718 38 17255144743629900225", "6443956 14 18265336101699892701", "81228 2 17114074691973559952", "8272917 22 18410290320454024341", "84936 31 18341609317417591177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44985, 10, -2 }, { 661, 10, -2 }, { 605, 10, -2 }, { 162, 10, -2 }, { 1187, 10, -2 }, { 544, 10, -2 }, { 2, 10, -1 }, { -328, 10, -2 }, { 56, 10, -2 }, { -769, 10, -2 }, { -161, 10, -2 }, { 22, 10, -2 }, { -12, 10, -2 }, { 48, 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 { 906378, 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 { 2649, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 57, 69, 33, 65, 56, 59, 62, 75, 73, 40, 43, 23, 42, 77, 84, 21, 70, 26, 17, 58, 85, 55, 27, 86, 48, 51, 83, 67, 30, 66, 9, 22, 79, 78, 11, 8, 34, 12, 71, 80, 29, 49, 64, 20, 38, 82, 52, 6, 41, 2, 37, 72, 19, 18, 3, 61, 60, 32, 5, 63, 44, 31, 76, 68, 39, 81, 46, 16, 36, 35, 15, 53, 45, 47, 54, 50, 4, 74, 14, 25, 24, 10, 13, 7, 28 } } } } }, 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 { "18", "1 -0.43", "13 0.28", "15 0.63", "17 0.09", "18 0.09", "19 0.63", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "4 -0.57", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "7 0.28" } }, { 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 { 1, 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 { "7", "1 10 hydrophobe", "1 14 hydrophobe", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 5 8 9 hydrophobe", "6 17 18 20 21 22 23 rings" } } }, count { heavy-atom 23, 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 1 } } }