PC-Compounds ::= { { id { id cid 65058385 }, 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 }, element { s, o, o, n, n, 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 } }, 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, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 15, 17, 43, 17, 6, 7, 8, 10, 16, 10, 11, 22, 12, 13, 23, 9, 24, 25, 14, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 17, 37, 38, 16, 18, 19, 20, 39, 21, 40, 21, 41, 42 }, 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, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 10, bottom 11, below 22, 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 }, conformers { { x { { 4116, 10, -4 }, { 521, 10, -3 }, { 12449, 10, -4 }, { -24151, 10, -4 }, { 769, 10, -3 }, { -16241, 10, -4 }, { -37946, 10, -4 }, { -23811, 10, -4 }, { -10783, 10, -4 }, { -1429, 10, -4 }, { -19294, 10, -4 }, { -37965, 10, -4 }, { -46019, 10, -4 }, { -9122, 10, -4 }, { 20257, 10, -4 }, { 20182, 10, -4 }, { 3872, 10, -4 }, { 3213, 10, -3 }, { 32438, 10, -4 }, { 4412, 10, -3 }, { 44296, 10, -4 }, { -18197, 10, -4 }, { -43078, 10, -4 }, { -31408, 10, -4 }, { -26002, 10, -4 }, { -1137, 10, -3 }, { -1957, 10, -4 }, { -14386, 10, -4 }, { -29967, 10, -4 }, { -15232, 10, -4 }, { -47858, 10, -4 }, { -36053, 10, -4 }, { -30852, 10, -4 }, { -55289, 10, -4 }, { -49212, 10, -4 }, { -40502, 10, -4 }, { -9577, 10, -4 }, { -17224, 10, -4 }, { 32067, 10, -4 }, { 32689, 10, -4 }, { 53424, 10, -4 }, { 53717, 10, -4 }, { 13756, 10, -4 } }, y { { 6128, 10, -4 }, { -38988, 10, -4 }, { -27888, 10, -4 }, { 33, 10, -2 }, { 15287, 10, -4 }, { 15507, 10, -4 }, { 6626, 10, -4 }, { -4703, 10, -4 }, { -12678, 10, -4 }, { 12823, 10, -4 }, { 21771, 10, -4 }, { 15489, 10, -4 }, { -6111, 10, -4 }, { -22226, 10, -4 }, { 6421, 10, -4 }, { 11667, 10, -4 }, { -29856, 10, -4 }, { 2307, 10, -4 }, { 12823, 10, -4 }, { 3557, 10, -4 }, { 8745, 10, -4 }, { 23139, 10, -4 }, { 12133, 10, -4 }, { -12573, 10, -4 }, { 388, 10, -4 }, { -18845, 10, -4 }, { -6573, 10, -4 }, { 16814, 10, -4 }, { 22922, 10, -4 }, { 31985, 10, -4 }, { 15395, 10, -4 }, { 26025, 10, -4 }, { 12047, 10, -4 }, { -3851, 10, -4 }, { -10914, 10, -4 }, { -13394, 10, -4 }, { -17201, 10, -4 }, { -29618, 10, -4 }, { -1757, 10, -4 }, { 16859, 10, -4 }, { 428, 10, -4 }, { 9642, 10, -4 }, { -43771, 10, -4 } }, z { { -15062, 10, -4 }, { -8235, 10, -4 }, { 1021, 10, -3 }, { -189, 10, -4 }, { 8783, 10, -4 }, { 1445, 10, -4 }, { -3779, 10, -4 }, { 12003, 10, -4 }, { 12735, 10, -4 }, { -331, 10, -4 }, { 15069, 10, -4 }, { -16193, 10, -4 }, { -6124, 10, -4 }, { 952, 10, -4 }, { -9005, 10, -4 }, { 3954, 10, -4 }, { 1695, 10, -4 }, { -15271, 10, -4 }, { 10866, 10, -4 }, { -8211, 10, -4 }, { 4689, 10, -4 }, { -6127, 10, -4 }, { 4202, 10, -4 }, { 11817, 10, -4 }, { 21423, 10, -4 }, { 2183, 10, -3 }, { 1449, 10, -3 }, { 23525, 10, -4 }, { 17177, 10, -4 }, { 15167, 10, -4 }, { -20933, 10, -4 }, { -13917, 10, -4 }, { -23791, 10, -4 }, { -11531, 10, -4 }, { 3175, 10, -4 }, { -12181, 10, -4 }, { -8708, 10, -4 }, { 121, 10, -3 }, { -25339, 10, -4 }, { 20949, 10, -4 }, { -12878, 10, -4 }, { 10026, 10, -4 }, { -7684, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E0B6510000003B" }, { 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 { 492432, 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 { 40725, 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 { "10366900 7 17703799171234279200", "11370993 70 18334855017651622084", "12156800 1 16411210015765435398", "12500047 106 18337953510496880588", "12592029 89 17676209056901084497", "12596602 18 13470414297867322918", "12670545 47 18058739138272622388", "133893 2 17898577462245827787", "14181834 199 17971474000741048815", "14787075 74 17986381402897637821", "15207287 21 17988649635123971612", "15852999 172 18186804655958635123", "16752209 62 18189331449527668178", "16945 1 17987534734813269436", "200 152 16415478259626959877", "20567600 347 18335136479749069227", "20600515 1 18271260420295046664", "20645476 183 17168146800946945090", "20691752 17 16516813533561988781", "20905425 154 18267026050723657399", "22907989 373 17970929961908167629", "23402539 116 18202281411775693545", "23419403 2 17394494266370122211", "23558518 356 18130241366794977761", "23559900 14 18341620352027539516", "257057 1 17261028247730770186", "3380486 145 17548985910854917881", "465052 167 17171267280094036203", "59755656 215 18333444349171783007", "633830 44 18130793343075172485", "81228 2 17617381022891830731", "90525 40 17968388934401069596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41432, 10, -2 }, { 749, 10, -2 }, { 312, 10, -2 }, { 152, 10, -2 }, { 91, 10, -2 }, { 4, 10, 0 }, { 14, 10, -2 }, { -299, 10, -2 }, { 172, 10, -2 }, { -3, 10, -1 }, { -32, 10, -2 }, { -9, 10, -2 }, { -36, 10, -2 }, { 44, 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 { 849034, 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 { 2417, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 59, 87, 25, 121, 15, 92, 124, 107, 100, 120, 43, 40, 50, 86, 96, 108, 127, 126, 68, 116, 26, 110, 14, 98, 88, 23, 66, 69, 19, 27, 119, 104, 36, 1, 114, 112, 22, 123, 42, 39, 97, 72, 94, 58, 34, 85, 81, 113, 65, 106, 11, 38, 32, 83, 67, 8, 109, 12, 125, 21, 78, 118, 9, 41, 75, 115, 28, 57, 111, 128, 10, 55, 4, 79, 74, 35, 45, 18, 3, 117, 80, 24, 5, 105, 17, 71, 47, 2, 122, 102, 13, 6, 48, 95, 62, 90, 30, 7, 89, 51, 56, 46, 99, 64, 31, 54, 16, 103, 84, 63, 20, 76, 73, 101, 53, 93, 60, 82, 37, 91, 77, 70, 44, 61, 29, 49, 52, 33 } } } } }, 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", "14 0.06", "15 0.04", "16 0.23", "17 0.66", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "3 -0.57", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "5 -0.57", "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 { 7, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 17 anion", "3 7 12 13 hydrophobe", "5 1 5 10 15 16 rings", "6 15 16 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 } } }