PC-Compounds ::= { { id { id cid 11399244 }, 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 }, element { f, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 39, 39, 40, 40, 40, 41, 41 }, aid2 { 37, 37, 37, 38, 38, 38, 42, 16, 17, 21, 64, 20, 14, 17, 18, 20, 22, 31, 18, 29, 16, 21, 43, 19, 20, 23, 24, 44, 45, 46, 47, 26, 27, 28, 48, 49, 25, 29, 50, 51, 52, 53, 54, 55, 26, 30, 56, 32, 57, 33, 58, 59, 35, 36, 60, 61, 62, 34, 38, 34, 37, 63, 39, 40, 41, 65, 42, 66, 67, 68, 69, 42, 70 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 16, bottom 21, below 43, 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, 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 }, conformers { { x { { 53329, 10, -4 }, { 52213, 10, -4 }, { 67197, 10, -4 }, { 28246, 10, -4 }, { 49559, 10, -4 }, { 35566, 10, -4 }, { 20282, 10, -4 }, { -74644, 10, -4 }, { -63617, 10, -4 }, { -6019, 10, -4 }, { -56249, 10, -4 }, { -3572, 10, -4 }, { -40768, 10, -4 }, { -68131, 10, -4 }, { 15684, 10, -4 }, { -78942, 10, -4 }, { -6028, 10, -3 }, { -43209, 10, -4 }, { 26261, 10, -4 }, { 1099, 10, -4 }, { -70665, 10, -4 }, { -1719, 10, -3 }, { 16584, 10, -4 }, { 18307, 10, -4 }, { -201, 10, -2 }, { -33333, 10, -4 }, { 27042, 10, -4 }, { 35091, 10, -4 }, { -27788, 10, -4 }, { -9586, 10, -4 }, { 4585, 10, -4 }, { 36654, 10, -4 }, { 44705, 10, -4 }, { 45486, 10, -4 }, { -3741, 10, -4 }, { -5341, 10, -4 }, { 54137, 10, -4 }, { 37492, 10, -4 }, { 635, 10, -3 }, { -8037, 10, -4 }, { 4748, 10, -4 }, { 10594, 10, -4 }, { -67572, 10, -4 }, { -7939, 10, -3 }, { -88947, 10, -4 }, { -57291, 10, -4 }, { -56457, 10, -4 }, { -81284, 10, -4 }, { -67427, 10, -4 }, { 7943, 10, -4 }, { 17144, 10, -4 }, { 25528, 10, -4 }, { 11795, 10, -4 }, { 2867, 10, -3 }, { 16379, 10, -4 }, { -3547, 10, -3 }, { 20057, 10, -4 }, { 34779, 10, -4 }, { -26214, 10, -4 }, { 954, 10, -3 }, { -188, 10, -3 }, { 11894, 10, -4 }, { 52974, 10, -4 }, { -65415, 10, -4 }, { -9883, 10, -4 }, { 10993, 10, -4 }, { -2392, 10, -4 }, { -6331, 10, -4 }, { -18617, 10, -4 }, { 8034, 10, -4 } }, y { { -6723, 10, -4 }, { 14782, 10, -4 }, { 6211, 10, -4 }, { -10396, 10, -4 }, { -12449, 10, -4 }, { -25235, 10, -4 }, { -42694, 10, -4 }, { -17366, 10, -4 }, { 22227, 10, -4 }, { 25384, 10, -4 }, { -3128, 10, -4 }, { 14317, 10, -4 }, { 1448, 10, -3 }, { 5261, 10, -4 }, { 27996, 10, -4 }, { -4564, 10, -4 }, { -17091, 10, -4 }, { 1183, 10, -4 }, { 16886, 10, -4 }, { 22456, 10, -4 }, { 10106, 10, -4 }, { 9286, 10, -4 }, { 38599, 10, -4 }, { 35733, 10, -4 }, { -431, 10, -3 }, { -8521, 10, -4 }, { 761, 10, -3 }, { 16063, 10, -4 }, { 18194, 10, -4 }, { -14281, 10, -4 }, { 10649, 10, -4 }, { -249, 10, -3 }, { 5963, 10, -4 }, { -3314, 10, -4 }, { -19233, 10, -4 }, { -18926, 10, -4 }, { 5075, 10, -4 }, { -1241, 10, -3 }, { -2883, 10, -3 }, { -14501, 10, -4 }, { -28524, 10, -4 }, { -33477, 10, -4 }, { 13694, 10, -4 }, { -5157, 10, -4 }, { -2275, 10, -4 }, { -22322, 10, -4 }, { -22395, 10, -4 }, { 12284, 10, -4 }, { 2853, 10, -4 }, { 45351, 10, -4 }, { 35052, 10, -4 }, { 44827, 10, -4 }, { 44536, 10, -4 }, { 39293, 10, -4 }, { 2973, 10, -3 }, { -1916, 10, -3 }, { 8058, 10, -4 }, { 23177, 10, -4 }, { 28936, 10, -4 }, { 1913, 10, -3 }, { 678, 10, -3 }, { 3067, 10, -4 }, { -11194, 10, -4 }, { 25164, 10, -4 }, { -15331, 10, -4 }, { -32823, 10, -4 }, { -19439, 10, -4 }, { -3749, 10, -4 }, { -16727, 10, -4 }, { -32168, 10, -4 } }, z { { 25924, 10, -4 }, { 28504, 10, -4 }, { 1528, 10, -3 }, { -34536, 10, -4 }, { -31083, 10, -4 }, { -20426, 10, -4 }, { 8102, 10, -4 }, { 2394, 10, -4 }, { -13437, 10, -4 }, { -14145, 10, -4 }, { 3278, 10, -4 }, { 6087, 10, -4 }, { 4116, 10, -4 }, { 278, 10, -3 }, { -3985, 10, -4 }, { 7279, 10, -4 }, { 3049, 10, -4 }, { 3979, 10, -4 }, { -3572, 10, -4 }, { -4433, 10, -4 }, { -11482, 10, -4 }, { 5365, 10, -4 }, { 7252, 10, -4 }, { -17223, 10, -4 }, { 5203, 10, -4 }, { 4497, 10, -4 }, { -13959, 10, -4 }, { 7194, 10, -4 }, { 4807, 10, -4 }, { 5756, 10, -4 }, { 1774, 10, -3 }, { -1358, 10, -3 }, { 7572, 10, -4 }, { -2814, 10, -4 }, { -59, 10, -2 }, { 18206, 10, -4 }, { 19087, 10, -4 }, { -24685, 10, -4 }, { -5109, 10, -4 }, { -19417, 10, -4 }, { 18996, 10, -4 }, { 734, 10, -3 }, { 9767, 10, -4 }, { 1822, 10, -3 }, { 3505, 10, -4 }, { 12201, 10, -4 }, { -5732, 10, -4 }, { -13025, 10, -4 }, { -19023, 10, -4 }, { 6798, 10, -4 }, { 17497, 10, -4 }, { 589, 10, -3 }, { -17967, 10, -4 }, { -17801, 10, -4 }, { -26187, 10, -4 }, { 4367, 10, -4 }, { -22267, 10, -4 }, { 15363, 10, -4 }, { 5003, 10, -4 }, { 22205, 10, -4 }, { 25676, 10, -4 }, { 14914, 10, -4 }, { -2516, 10, -4 }, { -22531, 10, -4 }, { 27409, 10, -4 }, { -14083, 10, -4 }, { -27408, 10, -4 }, { -20514, 10, -4 }, { -21135, 10, -4 }, { 28684, 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 "00ADF04C00000001" }, { 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 { 1584865, 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 { 50747, 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 { "10675989 125 18272097148897076657", "11828532 37 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18271812281175438694", "57527293 21 18125413523961227960", "57527358 35 16414092780602388816", "57527452 28 17822004303629863698", "59755656 215 18334577932727651717", "6669772 16 18339086011378028277" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78087, 10, -2 }, { 1583, 10, -2 }, { 405, 10, -2 }, { 239, 10, -2 }, { 2515, 10, -2 }, { 34, 10, -2 }, { -92, 10, -2 }, { -84, 10, -2 }, { 167, 10, -2 }, { -196, 10, -2 }, { -14, 10, -2 }, { -46, 10, -1 }, { 67, 10, -2 }, { 18, 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 { 1699293, 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 { 4303, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 22, 34, 46, 42, 41, 14, 28, 54, 27, 47, 53, 32, 43, 38, 45, 50, 3, 52, 40, 39, 48, 15, 7, 44, 4, 36, 51, 26, 13, 11, 49, 18, 19, 30, 24, 37, 20, 2, 35, 6, 12, 21, 8, 33, 16, 31, 17, 23, 9, 10, 29, 5 } } } } }, 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 { "47", "1 -0.34", "10 -0.57", "11 -0.84", "12 -0.48", "13 -0.62", "14 0.37", "15 0.2", "16 0.28", "17 0.65", "18 0.41", "19 -0.14", "2 -0.34", "20 0.57", "21 0.28", "22 0.12", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.34", "31 0.3", "32 -0.14", "33 -0.14", "34 -0.15", "35 -0.14", "36 -0.15", "37 1.16", "38 1.16", "39 -0.15", "4 -0.34", "40 0.14", "41 -0.15", "42 0.19", "5 -0.34", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "63 0.15", "64 0.4", "65 0.15", "66 0.15", "7 -0.19", "70 0.15", "8 -0.56", "9 -0.68" } }, { 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 { 1, 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 { "10", "1 10 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 donor", "3 11 13 18 cation", "3 15 23 24 hydrophobe", "5 8 11 14 16 17 rings", "6 13 18 22 25 26 29 rings", "6 19 27 28 32 33 34 rings", "6 30 35 36 39 41 42 rings" } } }, count { heavy-atom 42, 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 } } }