PC-Compounds ::= { { id { id cid 51430269 }, 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, 52, 53, 54, 55, 56, 57 }, element { o, o, n, n, n, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 17, 22, 23, 28, 6, 7, 8, 12, 14, 15, 12, 16, 12, 13, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 11, 36, 37, 38, 39, 40, 41, 42, 16, 18, 17, 43, 44, 19, 45, 46, 20, 47, 21, 48, 21, 49, 50, 23, 24, 25, 26, 51, 27, 52, 27, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 12, bottom 13, below 29, parity clockwise, 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, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -593, 10, -4 }, { 2177, 10, -4 }, { -12343, 10, -4 }, { 15987, 10, -4 }, { 19321, 10, -4 }, { 358, 10, -4 }, { -23592, 10, -4 }, { -13702, 10, -4 }, { -36928, 10, -4 }, { -26715, 10, -4 }, { -38816, 10, -4 }, { 11976, 10, -4 }, { 2319, 10, -4 }, { 26629, 10, -4 }, { 10095, 10, -4 }, { 28516, 10, -4 }, { -2938, 10, -4 }, { 34527, 10, -4 }, { 38849, 10, -4 }, { 44764, 10, -4 }, { 46905, 10, -4 }, { -10967, 10, -4 }, { -9543, 10, -4 }, { -23023, 10, -4 }, { -20177, 10, -4 }, { -33659, 10, -4 }, { -32234, 10, -4 }, { 2807, 10, -4 }, { 49, 10, -4 }, { -241, 10, -2 }, { -22539, 10, -4 }, { -5462, 10, -4 }, { -14002, 10, -4 }, { -37306, 10, -4 }, { -4518, 10, -3 }, { -27722, 10, -4 }, { -26388, 10, -4 }, { -40152, 10, -4 }, { -47897, 10, -4 }, { 4882, 10, -4 }, { 10915, 10, -4 }, { -61, 10, -2 }, { 17347, 10, -4 }, { 866, 10, -3 }, { -652, 10, -3 }, { -10736, 10, -4 }, { 32909, 10, -4 }, { 40589, 10, -4 }, { 51165, 10, -4 }, { 54938, 10, -4 }, { -24253, 10, -4 }, { -19797, 10, -4 }, { -43043, 10, -4 }, { -40523, 10, -4 }, { 1654, 10, -4 }, { -43, 10, -2 }, { 12829, 10, -4 } }, y { { -15861, 10, -4 }, { -19472, 10, -4 }, { 20406, 10, -4 }, { 7076, 10, -4 }, { 17086, 10, -4 }, { 26096, 10, -4 }, { 26777, 10, -4 }, { 21744, 10, -4 }, { 206, 10, -2 }, { 15399, 10, -4 }, { 21291, 10, -4 }, { 16858, 10, -4 }, { 39936, 10, -4 }, { 556, 10, -4 }, { 4103, 10, -4 }, { 6988, 10, -4 }, { -3711, 10, -4 }, { -1009, 10, -3 }, { 2676, 10, -4 }, { -14252, 10, -4 }, { -7998, 10, -4 }, { -20766, 10, -4 }, { -22569, 10, -4 }, { -23963, 10, -4 }, { -27569, 10, -4 }, { -28963, 10, -4 }, { -30767, 10, -4 }, { -21611, 10, -4 }, { 27637, 10, -4 }, { 37568, 10, -4 }, { 25371, 10, -4 }, { 16752, 10, -4 }, { 32178, 10, -4 }, { 10122, 10, -4 }, { 25791, 10, -4 }, { 16899, 10, -4 }, { 4565, 10, -4 }, { 31742, 10, -4 }, { 15895, 10, -4 }, { 397, 10, -2 }, { 44764, 10, -4 }, { 4675, 10, -3 }, { -1771, 10, -4 }, { 13445, 10, -4 }, { -6197, 10, -4 }, { 2175, 10, -4 }, { -15027, 10, -4 }, { 7467, 10, -4 }, { -22523, 10, -4 }, { -11461, 10, -4 }, { -2268, 10, -3 }, { -29216, 10, -4 }, { -31464, 10, -4 }, { -34658, 10, -4 }, { -32203, 10, -4 }, { -15229, 10, -4 }, { -18633, 10, -4 } }, z { { 16005, 10, -4 }, { -11455, 10, -4 }, { 1318, 10, -4 }, { 11409, 10, -4 }, { -8153, 10, -4 }, { 5815, 10, -4 }, { 8309, 10, -4 }, { -13254, 10, -4 }, { 4078, 10, -4 }, { -1819, 10, -3 }, { -11033, 10, -4 }, { 2742, 10, -4 }, { -414, 10, -4 }, { 5729, 10, -4 }, { 24272, 10, -4 }, { -6473, 10, -4 }, { 23012, 10, -4 }, { 10085, 10, -4 }, { -14961, 10, -4 }, { 1509, 10, -4 }, { -10795, 10, -4 }, { 8514, 10, -4 }, { -5243, 10, -4 }, { 14756, 10, -4 }, { -1276, 10, -3 }, { 724, 10, -3 }, { -6518, 10, -4 }, { -25544, 10, -4 }, { 16662, 10, -4 }, { 6487, 10, -4 }, { 19137, 10, -4 }, { -18473, 10, -4 }, { -166, 10, -2 }, { 7327, 10, -4 }, { 9082, 10, -4 }, { -29, 10, -1 }, { -16493, 10, -4 }, { -14085, 10, -4 }, { -13938, 10, -4 }, { -11068, 10, -4 }, { 4434, 10, -4 }, { 1076, 10, -4 }, { 30001, 10, -4 }, { 29776, 10, -4 }, { 33072, 10, -4 }, { 18173, 10, -4 }, { 19596, 10, -4 }, { -24542, 10, -4 }, { 448, 10, -3 }, { -17247, 10, -4 }, { 25475, 10, -4 }, { -23472, 10, -4 }, { 12102, 10, -4 }, { -1236, 10, -3 }, { -28079, 10, -4 }, { -30906, 10, -4 }, { -28801, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0310C37D00000001" }, { 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 { 685697, 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 { 40711, 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 { "10119406 146 17909557151877761094", "104564 63 18336834202837362175", "11578080 2 18059852934787624064", "12422481 6 18125191362023958835", "12788726 201 18262238936221204562", "13149001 5 18340757204533449024", "14251751 93 17968094179364393677", "14537116 161 17901919132494142911", "17492 54 18263921038476759045", "20764821 26 18197240082052791559", "22907989 373 18126874654133062188", "23419403 2 17632003269162884568", "3052486 1 18262784212078085371", "35225 105 18187633674973153487", "38695281 34 17902230009840767801", "57527452 28 16534746554957277383", "6287921 2 16171739956237032610", "70251023 43 18122348144607140442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54955, 10, -2 }, { 694, 10, -2 }, { 467, 10, -2 }, { 212, 10, -2 }, { 443, 10, -2 }, { 59, 10, -2 }, { 1, 10, -1 }, { -139, 10, -2 }, { -171, 10, -2 }, { -489, 10, -2 }, { -57, 10, -2 }, { -4, 10, -2 }, { -66, 10, -2 }, { 53, 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 { 1177881, 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 { 3047, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 43, 136, 38, 55, 141, 23, 49, 72, 63, 135, 156, 157, 101, 9, 96, 98, 122, 56, 93, 60, 131, 92, 74, 31, 130, 41, 12, 125, 51, 14, 104, 120, 133, 70, 113, 102, 52, 61, 121, 18, 115, 158, 144, 148, 123, 154, 89, 116, 20, 117, 6, 16, 103, 146, 91, 80, 3, 67, 90, 65, 106, 33, 127, 159, 64, 138, 111, 85, 86, 150, 97, 21, 39, 151, 4, 110, 29, 81, 84, 145, 57, 152, 108, 50, 79, 62, 10, 54, 88, 36, 155, 132, 149, 58, 37, 109, 59, 139, 140, 35, 137, 112, 19, 118, 128, 66, 27, 40, 82, 28, 32, 95, 30, 147, 75, 119, 48, 77, 22, 15, 47, 11, 114, 100, 83, 134, 129, 107, 87, 142, 124, 42, 13, 25, 105, 71, 78, 153, 99, 143, 34, 44, 8, 68, 126, 45, 26, 94, 2, 7, 69, 5, 73, 46, 24, 53, 76 } } } } }, 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 { "32", "1 -0.36", "12 0.01", "14 -0.15", "15 0.26", "16 0.23", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.81", "4 0.05", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.45", "7 0.27", "8 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 { 82, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "3 4 5 12 cation", "5 4 5 12 14 16 rings", "6 14 16 18 19 20 21 rings", "6 22 23 24 25 26 27 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }