PC-Compounds ::= { { id { id cid 55006179 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 12, 14, 34, 14, 6, 8, 11, 10, 13, 7, 19, 20, 9, 21, 22, 10, 23, 24, 14, 25, 26, 27, 28, 29, 13, 15, 16, 17, 30, 18, 31, 18, 32, 33 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 6229, 10, -4 }, { -2996, 10, -4 }, { -11538, 10, -4 }, { -25015, 10, -4 }, { 6377, 10, -4 }, { -27592, 10, -4 }, { -34571, 10, -4 }, { -14309, 10, -4 }, { -26215, 10, -4 }, { -722, 10, -4 }, { -37187, 10, -4 }, { 20103, 10, -4 }, { 18351, 10, -4 }, { -1303, 10, -3 }, { 31699, 10, -4 }, { 28585, 10, -4 }, { 41673, 10, -4 }, { 40157, 10, -4 }, { -18343, 10, -4 }, { -33736, 10, -4 }, { -3652, 10, -3 }, { -44389, 10, -4 }, { -15745, 10, -4 }, { -14356, 10, -4 }, { -31601, 10, -4 }, { -24392, 10, -4 }, { -45166, 10, -4 }, { -40965, 10, -4 }, { -35271, 10, -4 }, { 3295, 10, -3 }, { 27503, 10, -4 }, { 50729, 10, -4 }, { 4802, 10, -3 }, { 5491, 10, -4 } }, y { { 13364, 10, -4 }, { -21107, 10, -4 }, { -26134, 10, -4 }, { 12133, 10, -4 }, { 10397, 10, -4 }, { 232, 10, -3 }, { -9964, 10, -4 }, { 21268, 10, -4 }, { -16847, 10, -4 }, { 14923, 10, -4 }, { 19636, 10, -4 }, { 5943, 10, -4 }, { 5214, 10, -4 }, { -21769, 10, -4 }, { 1113, 10, -4 }, { -556, 10, -4 }, { -455, 10, -3 }, { -5384, 10, -4 }, { -981, 10, -4 }, { 658, 10, -3 }, { -1702, 10, -3 }, { -7398, 10, -4 }, { 24839, 10, -4 }, { 30262, 10, -4 }, { -25545, 10, -4 }, { -10069, 10, -4 }, { 13111, 10, -4 }, { 25205, 10, -4 }, { 26805, 10, -4 }, { 1728, 10, -4 }, { -1261, 10, -4 }, { -835, 10, -3 }, { -9823, 10, -4 }, { -24396, 10, -4 } }, z { { 14222, 10, -4 }, { 11118, 10, -4 }, { -9316, 10, -4 }, { 1334, 10, -4 }, { -11399, 10, -4 }, { -9147, 10, -4 }, { -3293, 10, -4 }, { -2684, 10, -4 }, { 7457, 10, -4 }, { -1329, 10, -4 }, { 4467, 10, -4 }, { 7168, 10, -4 }, { -6684, 10, -4 }, { 2026, 10, -4 }, { 13441, 10, -4 }, { -14512, 10, -4 }, { 5464, 10, -4 }, { -8334, 10, -4 }, { -14001, 10, -4 }, { -17191, 10, -4 }, { -11472, 10, -4 }, { 829, 10, -4 }, { -12971, 10, -4 }, { 3632, 10, -4 }, { 11376, 10, -4 }, { 15865, 10, -4 }, { 8137, 10, -4 }, { -4188, 10, -4 }, { 12536, 10, -4 }, { 24208, 10, -4 }, { -25298, 10, -4 }, { 1012, 10, -3 }, { -14377, 10, -4 }, { 7458, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034753E300000001" }, { 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 { 287375, 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 { 3565, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "104564 63 18408605855080019603", "11471102 22 16917348147486483136", "12592029 89 17969514701454187257", "128993 33 10955661922311250959", "14251745 187 18342178821559755870", "14251751 93 17676482800783551469", "15375358 24 17917704691366957032", "16752209 62 18334848433603920195", "16945 1 18334573499635833852", "18981168 100 10159161405593821992", "20645476 183 17385721409168490203", "20871999 31 18336276707829978036", "20905425 154 18267866081997489855", "21634736 98 18041848449009666156", "23184049 29 18194115454710960971", "232386 152 18334852878773648452", "23559900 14 18343303626988260388", "23598291 2 17749121005538374284", "465052 167 17677919953503783865", "568465 68 17489307520502158208", "57483677 78 18333730225682792075", "59755656 215 18338228255777076253", "602551 16 18411133628555028642", "8809292 202 18272653419959450568", "90525 40 17895753980952983837" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35258, 10, -2 }, { 7, 10, 0 }, { 25, 10, -1 }, { 134, 10, -2 }, { 231, 10, -2 }, { 88, 10, -2 }, { -5, 10, -2 }, { 43, 10, -2 }, { 23, 10, -2 }, { -255, 10, -2 }, { -23, 10, -2 }, { 77, 10, -2 }, { 0, 10, 0 }, { 18, 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 { 722923, 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 { 2054, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 88, 11, 128, 44, 36, 69, 148, 56, 102, 110, 26, 28, 124, 116, 127, 18, 112, 93, 134, 158, 59, 146, 97, 32, 126, 150, 145, 76, 107, 113, 30, 61, 109, 135, 54, 155, 159, 101, 90, 141, 125, 50, 20, 100, 17, 5, 153, 142, 86, 10, 66, 22, 136, 41, 104, 162, 105, 49, 137, 27, 147, 99, 40, 45, 157, 67, 156, 151, 72, 79, 163, 81, 77, 140, 143, 154, 170, 92, 171, 71, 19, 152, 166, 57, 38, 118, 3, 29, 78, 63, 87, 111, 94, 84, 37, 58, 169, 6, 161, 144, 47, 89, 13, 2, 48, 165, 51, 120, 43, 68, 25, 167, 35, 164, 108, 95, 85, 149, 82, 117, 7, 62, 12, 53, 8, 119, 75, 52, 115, 33, 122, 23, 60, 133, 172, 123, 114, 65, 16, 83, 70, 98, 132, 121, 4, 106, 80, 131, 138, 73, 42, 14, 24, 9, 55, 39, 130, 34, 160, 168, 129, 64, 96, 46, 31, 21, 74, 103, 91, 139 } } } } }, 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 { "22", "1 -0.08", "10 0.2", "11 0.27", "12 0.04", "13 0.23", "14 0.66", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.65", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.81", "5 -0.57", "6 0.27", "8 0.45", "9 0.06" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 14 anion", "5 1 5 10 12 13 rings", "6 12 13 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }