PC-Compounds ::= { { id { id cid 71310939 }, 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 }, element { s, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 11, value 13 }, { aid 12, value 13 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 12 }, aid2 { 6, 10, 4, 11, 11, 9, 11, 12, 23, 7, 8, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 25, 26 }, 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 } }, stereo { planar { left 4, ltop -1, lbottom 2, right 9, rtop 6, rbottom 19, parity same, type planar } }, 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 }, conformers { { x { { -33188, 10, -4 }, { 12226, 10, -4 }, { 23449, 10, -4 }, { 98, 10, -3 }, { 34569, 10, -4 }, { -23521, 10, -4 }, { -23674, 10, -4 }, { -29681, 10, -4 }, { -956, 10, -3 }, { -23041, 10, -4 }, { 23408, 10, -4 }, { 48033, 10, -4 }, { -33879, 10, -4 }, { -19078, 10, -4 }, { -17946, 10, -4 }, { -39963, 10, -4 }, { -29766, 10, -4 }, { -23872, 10, -4 }, { -8718, 10, -4 }, { -26931, 10, -4 }, { -23786, 10, -4 }, { -12589, 10, -4 }, { 33249, 10, -4 }, { 48188, 10, -4 }, { 52215, 10, -4 }, { 53927, 10, -4 } }, y { { 9863, 10, -4 }, { -871, 10, -4 }, { -1577, 10, -4 }, { -2618, 10, -4 }, { 119, 10, -3 }, { -466, 10, -3 }, { -5169, 10, -4 }, { -17362, 10, -4 }, { -2936, 10, -4 }, { 22673, 10, -4 }, { -527, 10, -4 }, { 1994, 10, -4 }, { -4973, 10, -4 }, { -145, 10, -2 }, { 2875, 10, -4 }, { -18883, 10, -4 }, { -17174, 10, -4 }, { -2619, 10, -3 }, { -2086, 10, -4 }, { 3238, 10, -3 }, { 2247, 10, -3 }, { 22252, 10, -4 }, { 1945, 10, -4 }, { 958, 10, -4 }, { 11673, 10, -4 }, { -5988, 10, -4 } }, z { { 5842, 10, -4 }, { 6652, 10, -4 }, { -13451, 10, -4 }, { -1523, 10, -4 }, { 6702, 10, -4 }, { 247, 10, -4 }, { -15036, 10, -4 }, { 6127, 10, -4 }, { 5966, 10, -4 }, { -1824, 10, -4 }, { -1224, 10, -4 }, { 1523, 10, -4 }, { -19036, 10, -4 }, { -18543, 10, -4 }, { -19753, 10, -4 }, { 2648, 10, -4 }, { 17093, 10, -4 }, { 3192, 10, -4 }, { 16972, 10, -4 }, { 1413, 10, -4 }, { -12716, 10, -4 }, { 1302, 10, -4 }, { 16741, 10, -4 }, { -9351, 10, -4 }, { 4389, 10, -4 }, { 6098, 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 "04401E5B00000001" }, { 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 { 199946, 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 { 25387, 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 { "10680689 15 17989488549943319958", "12932764 1 17775562048346657922", "13024252 1 11818991877541848379", "13296908 3 17703799102039736878", "14144814 61 15936403442675878906", "18186145 218 17822010917520744004", "200 152 17676481796099158491", "20112054 60 18409167718490812011", "20279233 1 17275108318620610038", "20645477 56 18341898454853464673", "20645477 70 16845018888145344966", "22959321 105 17131827698714813228", "2306618 200 17313375721709455965", "23380061 127 18334293184210330115", "23402539 116 18411410739971833599", "23557571 272 18202007624579218768", "3248919 1 18187085052735303574", "4175511 318 17847058865811268989" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2291, 10, -1 }, { 79, 10, -1 }, { 149, 10, -2 }, { 108, 10, -2 }, { 974, 10, -2 }, { 57, 10, -2 }, { -36, 10, -2 }, { 67, 10, -2 }, { 68, 10, -2 }, { -217, 10, -2 }, { 9, 10, -2 }, { -28, 10, -2 }, { -15, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 418289, 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 { 1486, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 111, 97, 23, 61, 119, 118, 98, 41, 11, 57, 103, 50, 123, 93, 120, 18, 80, 85, 4, 125, 126, 107, 5, 59, 25, 115, 79, 53, 109, 75, 73, 105, 39, 35, 108, 127, 43, 124, 77, 91, 113, 37, 69, 48, 64, 52, 121, 67, 47, 86, 78, 74, 122, 46, 117, 2, 88, 17, 56, 99, 15, 110, 14, 96, 20, 106, 54, 55, 70, 100, 102, 19, 89, 63, 6, 12, 95, 68, 90, 42, 13, 94, 49, 27, 40, 38, 84, 24, 104, 62, 3, 112, 29, 83, 21, 22, 72, 71, 10, 36, 51, 92, 60, 82, 87, 101, 8, 65, 28, 44, 76, 34, 114, 116, 32, 31, 9, 45, 7, 66, 30, 16, 81, 33, 26, 58 } } } } }, 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 { "12", "1 -0.46", "10 0.23", "11 0.78", "12 0.3", "19 0.06", "2 -0.09", "23 0.37", "3 -0.57", "4 -0.51", "5 -0.73", "6 0.29", "9 0.33" } }, { 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 { 5, 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 { "5", "1 10 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 6 7 8 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 2, covalent-unit 1, tautomers 2 } } }