PC-Compounds ::= { { id { id cid 70587453 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 19, 19, 20, 21, 21, 21, 23, 23, 23 }, aid2 { 7, 11, 14, 19, 17, 21, 18, 22, 41, 22, 8, 12, 13, 9, 24, 25, 10, 26, 27, 11, 14, 16, 28, 29, 30, 31, 32, 33, 15, 17, 18, 17, 34, 20, 20, 22, 35, 23, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -32695, 10, -4 }, { 11525, 10, -4 }, { 4544, 10, -4 }, { 28273, 10, -4 }, { 25703, 10, -4 }, { 45686, 10, -4 }, { -38625, 10, -4 }, { -30607, 10, -4 }, { -16162, 10, -4 }, { -10493, 10, -4 }, { -19018, 10, -4 }, { -52618, 10, -4 }, { -40177, 10, -4 }, { 3386, 10, -4 }, { 8556, 10, -4 }, { -13763, 10, -4 }, { 13, 10, -4 }, { 23147, 10, -4 }, { 25149, 10, -4 }, { 31359, 10, -4 }, { 1144, 10, -4 }, { 33518, 10, -4 }, { 12154, 10, -4 }, { -35221, 10, -4 }, { -30562, 10, -4 }, { -15525, 10, -4 }, { -10338, 10, -4 }, { -58087, 10, -4 }, { -51971, 10, -4 }, { -58527, 10, -4 }, { -30561, 10, -4 }, { -44898, 10, -4 }, { -46305, 10, -4 }, { -20559, 10, -4 }, { 42115, 10, -4 }, { -8285, 10, -4 }, { -68, 10, -4 }, { 2167, 10, -3 }, { 13637, 10, -4 }, { 9769, 10, -4 }, { 30967, 10, -4 } }, y { { -3394, 10, -4 }, { 1599, 10, -3 }, { -31634, 10, -4 }, { -20769, 10, -4 }, { 37014, 10, -4 }, { 26135, 10, -4 }, { 9696, 10, -4 }, { 19957, 10, -4 }, { 20726, 10, -4 }, { 694, 10, -3 }, { -4122, 10, -4 }, { 8316, 10, -4 }, { 13683, 10, -4 }, { 4932, 10, -4 }, { -7924, 10, -4 }, { -1697, 10, -3 }, { -18908, 10, -4 }, { -9768, 10, -4 }, { 14171, 10, -4 }, { 2447, 10, -4 }, { -41156, 10, -4 }, { 2614, 10, -3 }, { -51504, 10, -4 }, { 29892, 10, -4 }, { 16919, 10, -4 }, { 2623, 10, -3 }, { 2625, 10, -3 }, { 178, 10, -2 }, { 4906, 10, -4 }, { 78, 10, -3 }, { 13932, 10, -4 }, { 23511, 10, -4 }, { 6339, 10, -4 }, { -25416, 10, -4 }, { 1312, 10, -4 }, { -46011, 10, -4 }, { -36316, 10, -4 }, { -46786, 10, -4 }, { -56431, 10, -4 }, { -59095, 10, -4 }, { 45263, 10, -4 } }, z { { -319, 10, -4 }, { -971, 10, -4 }, { 4462, 10, -4 }, { 4237, 10, -4 }, { -274, 10, -3 }, { -428, 10, -4 }, { 406, 10, -4 }, { -7726, 10, -4 }, { -2991, 10, -4 }, { -1026, 10, -4 }, { 211, 10, -4 }, { -5771, 10, -4 }, { 15159, 10, -4 }, { -55, 10, -4 }, { 1774, 10, -4 }, { 1939, 10, -4 }, { 2722, 10, -4 }, { 2693, 10, -4 }, { -58, 10, -4 }, { 1653, 10, -4 }, { -5601, 10, -4 }, { -1051, 10, -4 }, { -6518, 10, -4 }, { -7265, 10, -4 }, { -18289, 10, -4 }, { 6467, 10, -4 }, { -10458, 10, -4 }, { -5563, 10, -4 }, { -16169, 10, -4 }, { -436, 10, -4 }, { 20385, 10, -4 }, { 16167, 10, -4 }, { 20516, 10, -4 }, { 2845, 10, -4 }, { 2333, 10, -4 }, { -2863, 10, -4 }, { -15373, 10, -4 }, { -9179, 10, -4 }, { 3148, 10, -4 }, { -14021, 10, -4 }, { -3449, 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 "0435143D00000001" }, { 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 { 744012, 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 { 5596, 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 { "10319926 262 17766540724010897288", "10411042 1 17546164104520613295", "10871710 139 17398119734111488092", "10967382 1 18337106769983270593", "1100329 8 18410006642100912890", "11578080 2 12949503307195735664", "116883 192 16970541119641635782", "12173636 292 18338232786007412821", "12390115 104 18195829567622283192", "12403259 226 17971466299985889709", "12553582 1 16895673161314747659", "12788726 201 17688296202863360386", "13009979 54 17270318670425362027", "13140716 1 18408047311979315515", "13583140 156 16444165651598112832", "138480 1 18050567335583768406", "14790565 3 18338523048709250405", "15042514 8 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"352729 6 18409730685729903059", "394222 165 18187356649476982424", "458136 41 18340220600109309705", "474 4 18411698768657090305", "5104073 3 18260832566718864257", "633830 44 18130518448262451805", "6443956 14 17976823077755209206", "7364860 26 18337952264344337548", "7808743 9 17975976780642160672", "9981440 41 18410289250590125137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43811, 10, -2 }, { 749, 10, -2 }, { 526, 10, -2 }, { 81, 10, -2 }, { 64, 10, -1 }, { 511, 10, -2 }, { 11, 10, -2 }, { -545, 10, -2 }, { 9, 10, -2 }, { -657, 10, -2 }, { -113, 10, -2 }, { 56, 10, -2 }, { 1, 10, -2 }, { 1, 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 { 954375, 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 { 2381, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 6, 4, 2, 3, 8, 7 } } } } }, 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 -0.36", "10 -0.14", "11 0.08", "14 0.08", "15 0.09", "16 -0.15", "17 0.08", "18 0.47", "19 0.09", "2 -0.16", "20 -0.14", "21 0.28", "22 0.71", "3 -0.36", "34 0.15", "35 0.15", "4 -0.57", "41 0.5", "5 -0.65", "6 -0.57", "7 0.28", "9 0.14" } }, { 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 { 38, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 22 anion", "3 7 12 13 hydrophobe", "6 1 7 8 9 10 11 rings", "6 10 11 14 15 16 17 rings", "6 2 14 15 18 19 20 rings" } } }, count { heavy-atom 23, 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 } } }