PC-Compounds ::= { { id { id cid 56951845 }, 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 }, element { o, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 14, 17, 23, 7, 10, 11, 9, 12, 37, 13, 22, 23, 8, 27, 28, 9, 29, 30, 31, 32, 18, 33, 34, 19, 35, 36, 13, 14, 17, 15, 16, 20, 17, 21, 38, 39, 40, 41, 42, 43, 24, 44, 25, 45, 46, 47, 48, 26, 25, 49, 50, 51, 52, 53 }, order { double, double, double, single, 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, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 8013, 10, -4 }, { -38247, 10, -4 }, { -18352, 10, -4 }, { 41946, 10, -4 }, { 9162, 10, -4 }, { -15632, 10, -4 }, { 3881, 10, -3 }, { 30883, 10, -4 }, { 17685, 10, -4 }, { 44535, 10, -4 }, { 53478, 10, -4 }, { -3012, 10, -4 }, { -14759, 10, -4 }, { -2587, 10, -4 }, { -15215, 10, -4 }, { -27296, 10, -4 }, { -27637, 10, -4 }, { 32686, 10, -4 }, { 5645, 10, -3 }, { -15028, 10, -4 }, { -39216, 10, -4 }, { -14404, 10, -4 }, { -1758, 10, -3 }, { -26913, 10, -4 }, { -3899, 10, -3 }, { -18779, 10, -4 }, { 32697, 10, -4 }, { 47947, 10, -4 }, { 36979, 10, -4 }, { 28785, 10, -4 }, { 12703, 10, -4 }, { 19886, 10, -4 }, { 53579, 10, -4 }, { 45883, 10, -4 }, { 62444, 10, -4 }, { 51378, 10, -4 }, { 9233, 10, -4 }, { 33494, 10, -4 }, { 32376, 10, -4 }, { 23144, 10, -4 }, { 47412, 10, -4 }, { 63477, 10, -4 }, { 6118, 10, -3 }, { -5741, 10, -4 }, { -4876, 10, -3 }, { -22955, 10, -4 }, { -5135, 10, -4 }, { -14258, 10, -4 }, { -26747, 10, -4 }, { -48237, 10, -4 }, { -9506, 10, -4 }, { -20682, 10, -4 }, { -27135, 10, -4 } }, y { { -168, 10, -2 }, { 8023, 10, -4 }, { 45032, 10, -4 }, { -2975, 10, -4 }, { 9919, 10, -4 }, { 23202, 10, -4 }, { 11154, 10, -4 }, { 16768, 10, -4 }, { 9588, 10, -4 }, { -9323, 10, -4 }, { -4639, 10, -4 }, { 3693, 10, -4 }, { 9732, 10, -4 }, { -11045, 10, -4 }, { -18642, 10, -4 }, { -12208, 10, -4 }, { 2311, 10, -4 }, { -7718, 10, -4 }, { -19337, 10, -4 }, { -32466, 10, -4 }, { -19556, 10, -4 }, { 2753, 10, -3 }, { 32907, 10, -4 }, { -39766, 10, -4 }, { -3332, 10, -3 }, { 27936, 10, -4 }, { 13278, 10, -4 }, { 17082, 10, -4 }, { 16691, 10, -4 }, { 2735, 10, -3 }, { 14655, 10, -4 }, { -551, 10, -4 }, { -5362, 10, -4 }, { -20117, 10, -4 }, { 281, 10, -4 }, { -123, 10, -4 }, { 18893, 10, -4 }, { -15068, 10, -4 }, { 2063, 10, -4 }, { -9584, 10, -4 }, { -24913, 10, -4 }, { -20304, 10, -4 }, { -24149, 10, -4 }, { -37732, 10, -4 }, { -14754, 10, -4 }, { 23718, 10, -4 }, { 23592, 10, -4 }, { 3843, 10, -3 }, { -50483, 10, -4 }, { -39012, 10, -4 }, { 23121, 10, -4 }, { 36406, 10, -4 }, { 2095, 10, -3 } }, z { { 4248, 10, -4 }, { -5627, 10, -4 }, { 257, 10, -3 }, { -1235, 10, -4 }, { 87, 10, -4 }, { -5207, 10, -4 }, { -2983, 10, -4 }, { 8862, 10, -4 }, { 1166, 10, -3 }, { -14171, 10, -4 }, { 7631, 10, -4 }, { -448, 10, -4 }, { -2915, 10, -4 }, { 1985, 10, -4 }, { 1616, 10, -4 }, { -955, 10, -4 }, { -3351, 10, -4 }, { -23544, 10, -4 }, { 10072, 10, -4 }, { 3879, 10, -4 }, { -1277, 10, -4 }, { -19154, 10, -4 }, { 4751, 10, -4 }, { 3553, 10, -4 }, { 977, 10, -4 }, { 18976, 10, -4 }, { -11777, 10, -4 }, { -4409, 10, -4 }, { 17972, 10, -4 }, { 6796, 10, -4 }, { 20008, 10, -4 }, { 15093, 10, -4 }, { -18956, 10, -4 }, { -12934, 10, -4 }, { 3651, 10, -4 }, { 17388, 10, -4 }, { -4719, 10, -4 }, { -31643, 10, -4 }, { -28432, 10, -4 }, { -18523, 10, -4 }, { 1276, 10, -3 }, { 18425, 10, -4 }, { 1456, 10, -4 }, { 5909, 10, -4 }, { -3264, 10, -4 }, { -24826, 10, -4 }, { -23444, 10, -4 }, { -19989, 10, -4 }, { 5308, 10, -4 }, { 725, 10, -4 }, { 22134, 10, -4 }, { 25638, 10, -4 }, { 19886, 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 "036504250000000B" }, { 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 { 871804, 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 { 40617, 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 { "1100329 8 18338804524128826097", "11578080 2 14111117448138303009", "12403259 226 18339353171355510760", "12788726 201 18263940971736334822", "12969540 37 17472411531471338503", "13140716 1 18338799025879356971", "138480 1 16249126187576526233", "14251757 17 18058452006802533146", "14790565 3 18122914122992540337", "14863182 85 16173130851752700423", "14866123 147 18340487764318254867", "15042514 8 18408320012453871747", "15664445 248 17763481899082312868", "1813 80 18120666982917431215", "20600515 1 18262795302021487869", "23557571 272 18339365291763542182", "23559900 14 18339917216842324440", "23845131 108 17978803307441364313", "350125 39 18193270802274572289", "3886686 26 17759485956152227250", "460360 51 18192724340869464074", "508706 21 18271252603807242550", "5104073 3 18343018943143576674", "7399639 24 17984972954873706080", "79837 15 18196940963355541136", "81228 2 18263095438266913992", "9709674 26 18272936012112597892" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50252, 10, -2 }, { 946, 10, -2 }, { 497, 10, -2 }, { 142, 10, -2 }, { 1316, 10, -2 }, { 165, 10, -2 }, { -51, 10, -2 }, { -653, 10, -2 }, { 22, 10, -2 }, { -612, 10, -2 }, { 87, 10, -2 }, { 109, 10, -2 }, { 59, 10, -2 }, { 31, 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 { 1047272, 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 { 2865, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 11, 45, 85, 86, 57, 160, 166, 115, 67, 102, 154, 71, 143, 78, 69, 98, 54, 156, 141, 52, 162, 118, 120, 139, 170, 129, 134, 158, 123, 161, 20, 176, 35, 62, 116, 103, 124, 40, 33, 18, 159, 95, 147, 77, 122, 99, 4, 106, 140, 80, 13, 30, 112, 100, 151, 14, 153, 66, 47, 163, 168, 125, 73, 6, 39, 172, 10, 21, 63, 174, 138, 130, 27, 81, 173, 70, 7, 25, 137, 146, 111, 133, 169, 104, 76, 132, 178, 61, 64, 92, 26, 90, 96, 82, 65, 23, 19, 131, 175, 49, 2, 75, 37, 79, 9, 60, 144, 38, 145, 87, 167, 142, 93, 117, 68, 41, 152, 135, 12, 148, 164, 72, 121, 126, 16, 105, 114, 177, 3, 55, 97, 36, 101, 150, 136, 107, 15, 128, 17, 44, 91, 88, 59, 28, 58, 53, 32, 83, 110, 127, 24, 46, 5, 149, 51, 8, 56, 1, 113, 94, 108, 31, 34, 165, 84, 89, 50, 157, 74, 42, 48, 171, 155, 43, 119, 22, 109, 29 } } } } }, 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 { "28", "1 -0.57", "10 0.27", "11 0.27", "12 0.11", "13 0.12", "14 0.47", "15 0.09", "16 0.09", "17 0.47", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.3", "23 0.57", "24 -0.15", "25 -0.15", "26 0.06", "3 -0.57", "37 0.4", "4 -0.81", "44 0.15", "45 0.15", "49 0.15", "5 -0.87", "50 0.15", "6 -0.47", "7 0.27", "9 0.37" } }, { 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 { 9, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "6 12 13 14 15 16 17 rings", "6 15 16 20 21 24 25 rings" } } }, count { heavy-atom 26, 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 3 } } }