PC-Compounds ::= { { id { id cid 5478003 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31 }, aid2 { 31, 3, 5, 8, 9, 4, 32, 33, 6, 34, 35, 7, 10, 7, 36, 37, 11, 38, 39, 40, 41, 42, 43, 12, 44, 45, 46, 47, 13, 48, 14, 15, 49, 50, 51, 16, 52, 17, 53, 18, 54, 19, 20, 55, 56, 57, 21, 58, 22, 59, 23, 60, 24, 61, 25, 26, 27, 62, 63, 64, 65, 28, 66, 29, 67, 30, 31, 68, 69, 70, 71 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 44, right 12, rtop 48, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 52, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 53, right 17, rtop 54, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 58, rbottom 21, parity opposite, type planar }, planar { left 21, ltop 20, lbottom 59, right 22, rtop 60, rbottom 23, parity opposite, type planar }, planar { left 23, ltop 22, lbottom 61, right 24, rtop 25, rbottom 26, parity same, type planar }, planar { left 25, ltop 24, lbottom 62, right 27, rtop 66, rbottom 28, parity opposite, type planar }, planar { left 28, ltop 27, lbottom 67, right 29, rtop 30, rbottom 31, 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, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 140179, 10, -4 }, { -91497, 10, -4 }, { -103675, 10, -4 }, { -99683, 10, -4 }, { -79402, 10, -4 }, { -89827, 10, -4 }, { -7889, 10, -3 }, { -87527, 10, -4 }, { -9643, 10, -3 }, { -68493, 10, -4 }, { -67752, 10, -4 }, { -5556, 10, -3 }, { -44003, 10, -4 }, { -46694, 10, -4 }, { -31634, 10, -4 }, { -18885, 10, -4 }, { -6956, 10, -4 }, { 624, 10, -3 }, { 6587, 10, -4 }, { 17178, 10, -4 }, { 3109, 10, -3 }, { 41241, 10, -4 }, { 55164, 10, -4 }, { 66204, 10, -4 }, { 79886, 10, -4 }, { 64444, 10, -4 }, { 91166, 10, -4 }, { 104517, 10, -4 }, { 116365, 10, -4 }, { 117351, 10, -4 }, { 129295, 10, -4 }, { -108567, 10, -4 }, { -11123, 10, -3 }, { -95256, 10, -4 }, { -108555, 10, -4 }, { -85348, 10, -4 }, { -95291, 10, -4 }, { -79764, 10, -4 }, { -83621, 10, -4 }, { -96113, 10, -4 }, { -98058, 10, -4 }, { -89388, 10, -4 }, { -105931, 10, -4 }, { -71219, 10, -4 }, { -71916, 10, -4 }, { -62323, 10, -4 }, { -60774, 10, -4 }, { -52989, 10, -4 }, { -52553, 10, -4 }, { -37704, 10, -4 }, { -52287, 10, -4 }, { -3075, 10, -3 }, { -19174, 10, -4 }, { -6892, 10, -4 }, { 1616, 10, -4 }, { 16674, 10, -4 }, { 1547, 10, -4 }, { 15722, 10, -4 }, { 33336, 10, -4 }, { 38774, 10, -4 }, { 5669, 10, -3 }, { 80706, 10, -4 }, { 69104, 10, -4 }, { 69282, 10, -4 }, { 54212, 10, -4 }, { 90444, 10, -4 }, { 104749, 10, -4 }, { 108312, 10, -4 }, { 119774, 10, -4 }, { 125305, 10, -4 }, { 128479, 10, -4 } }, y { { 3986, 10, -4 }, { -929, 10, -4 }, { 8526, 10, -4 }, { 2317, 10, -3 }, { 3589, 10, -4 }, { 26124, 10, -4 }, { 1577, 10, -3 }, { -108, 10, -3 }, { -15072, 10, -4 }, { -597, 10, -3 }, { 20785, 10, -4 }, { -2437, 10, -4 }, { -11398, 10, -4 }, { -26097, 10, -4 }, { -6053, 10, -4 }, { -12915, 10, -4 }, { -6799, 10, -4 }, { -1315, 10, -3 }, { -28098, 10, -4 }, { -531, 10, -3 }, { -937, 10, -3 }, { -654, 10, -4 }, { -4714, 10, -4 }, { 2988, 10, -4 }, { -2154, 10, -4 }, { 17868, 10, -4 }, { 508, 10, -3 }, { -521, 10, -4 }, { 5766, 10, -4 }, { 20681, 10, -4 }, { -1612, 10, -4 }, { 6456, 10, -4 }, { 6651, 10, -4 }, { 25749, 10, -4 }, { 29503, 10, -4 }, { 35955, 10, -4 }, { 26907, 10, -4 }, { -8557, 10, -4 }, { 8612, 10, -4 }, { -3552, 10, -4 }, { -15874, 10, -4 }, { -22914, 10, -4 }, { -17408, 10, -4 }, { -16318, 10, -4 }, { 26988, 10, -4 }, { 12814, 10, -4 }, { 27018, 10, -4 }, { 7924, 10, -4 }, { -30101, 10, -4 }, { -32246, 10, -4 }, { -277, 10, -2 }, { 4737, 10, -4 }, { -23664, 10, -4 }, { 4023, 10, -4 }, { -30837, 10, -4 }, { -32244, 10, -4 }, { -33197, 10, -4 }, { 5404, 10, -4 }, { -19887, 10, -4 }, { 9795, 10, -4 }, { -15419, 10, -4 }, { -12932, 10, -4 }, { 20965, 10, -4 }, { 23332, 10, -4 }, { 21575, 10, -4 }, { 15796, 10, -4 }, { -11369, 10, -4 }, { 2608, 10, -3 }, { 23359, 10, -4 }, { 24581, 10, -4 }, { -12556, 10, -4 } }, z { { -1828, 10, -4 }, { -7255, 10, -4 }, { -536, 10, -3 }, { -5671, 10, -4 }, { 1263, 10, -4 }, { 5535, 10, -4 }, { 7217, 10, -4 }, { -22197, 10, -4 }, { -3333, 10, -4 }, { 2261, 10, -4 }, { 16118, 10, -4 }, { 164, 10, -3 }, { 2531, 10, -4 }, { 4581, 10, -4 }, { 1702, 10, -4 }, { 2192, 10, -4 }, { 1289, 10, -4 }, { 2076, 10, -4 }, { 4072, 10, -4 }, { 944, 10, -4 }, { 1415, 10, -4 }, { 168, 10, -4 }, { 628, 10, -4 }, { -487, 10, -4 }, { 121, 10, -4 }, { -2467, 10, -4 }, { -932, 10, -4 }, { -626, 10, -4 }, { -1589, 10, -4 }, { -2929, 10, -4 }, { -1079, 10, -4 }, { 4262, 10, -4 }, { -13096, 10, -4 }, { -1536, 10, -3 }, { -4514, 10, -4 }, { 3619, 10, -4 }, { 15023, 10, -4 }, { -24207, 10, -4 }, { -25481, 10, -4 }, { -28546, 10, -4 }, { 7477, 10, -4 }, { -6316, 10, -4 }, { -8294, 10, -4 }, { 397, 10, -3 }, { 2415, 10, -3 }, { 21258, 10, -4 }, { 10442, 10, -4 }, { -469, 10, -4 }, { -377, 10, -3 }, { 5293, 10, -4 }, { 13869, 10, -4 }, { 364, 10, -4 }, { 3505, 10, -4 }, { -23, 10, -4 }, { 13446, 10, -4 }, { 4588, 10, -4 }, { -4215, 10, -4 }, { -496, 10, -4 }, { 2833, 10, -4 }, { -1243, 10, -4 }, { 2063, 10, -4 }, { 1474, 10, -4 }, { -11899, 10, -4 }, { 5718, 10, -4 }, { -2854, 10, -4 }, { -2377, 10, -4 }, { 48, 10, -3 }, { -33, 10, -4 }, { -13267, 10, -4 }, { 3527, 10, -4 }, { 15, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0053967300000001" }, { 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 { 714955, 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 { 35524, 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 { "11061554 47 18334011662290134260", "11315181 36 18409729544623992699", "12013929 2 18272092704586372626", "12522641 33 18131353003964886582", "12559415 90 18410571756158597484", "12664476 115 18408881837521708212", "13165054 146 18335690639223072871", "13553643 46 17675924287674545669", "14202775 3 9007067872768379448", "14251764 46 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18409167737353879499", "57828716 8 13326859908451543636", "59521270 166 18342173371705577007", "59584819 82 8141788484671838801", "636775 8 10375868576555516459", "6673363 416 17418095399836453609", "9937071 3 13984659236089040504" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6321, 10, -1 }, { 6012, 10, -2 }, { 232, 10, -2 }, { 96, 10, -2 }, { 13303, 10, -2 }, { 25, 10, -2 }, { -22, 10, -2 }, { 3098, 10, -2 }, { -989, 10, -2 }, { -46, 10, -1 }, { 45, 10, -2 }, { -257, 10, -2 }, { 2, 10, -1 }, { -131, 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 { 1265194, 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 { 3707, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 66, 2, 81, 73, 80, 7, 9, 78, 4, 64, 60, 8, 56, 27, 34, 19, 77, 5, 75, 30, 79, 41, 52, 16, 29, 47, 25, 51, 76, 21, 36, 17, 59, 26, 42, 12, 18, 3, 50, 28, 13, 44, 10, 53, 33, 20, 49, 39, 61, 62, 24, 65, 74, 40, 37, 54, 43, 15, 63, 71, 31, 48, 6, 46, 22, 57, 55, 32, 14, 35, 67, 70, 11, 38, 69, 68, 58, 45, 72 } } } } }, 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 { "40", "1 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.12", "30 0.14", "31 0.5", "44 0.15", "48 0.15", "5 -0.14", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.15", "6 0.14", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.28", "71 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 { 98, 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 { "7", "1 1 acceptor", "1 14 hydrophobe", "1 19 hydrophobe", "1 26 hydrophobe", "1 30 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 8, bond-chiral-def 8, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }