PC-Compound ::= { id { id cid 2317686 }, 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 }, element { s, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 25, 31, 14, 15, 7, 12, 13, 22, 26, 27, 25, 32, 28, 9, 11, 9, 10, 37, 38, 16, 11, 39, 40, 17, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 18, 49, 19, 50, 20, 21, 25, 28, 23, 51, 24, 52, 23, 24, 53, 54, 29, 55, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64, 32, 33, 34, 35, 65, 36, 66, 36, 67, 68 }, order { single, single, single, single, single, single, single, single, single, single, double, single, triple, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 7, lbottom 8, right 16, rtop 49, rbottom 18, parity opposite, type planar }, planar { left 17, ltop 11, lbottom 50, right 19, rtop 25, rbottom 28, 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 }, conformers { { x { { 39587, 10, -4 }, { 216, 10, -3 }, { 8448, 10, -4 }, { -63045, 10, -4 }, { 39628, 10, -4 }, { 67865, 10, -4 }, { 8436, 10, -4 }, { -26, 10, -3 }, { -3857, 10, -4 }, { 15015, 10, -4 }, { 18987, 10, -4 }, { 14609, 10, -4 }, { 4044, 10, -4 }, { 5354, 10, -4 }, { -4757, 10, -4 }, { -16456, 10, -4 }, { 3288, 10, -3 }, { -28586, 10, -4 }, { 4341, 10, -3 }, { -34052, 10, -4 }, { -34322, 10, -4 }, { -51427, 10, -4 }, { -45544, 10, -4 }, { -45816, 10, -4 }, { 40923, 10, -4 }, { -75115, 10, -4 }, { -63023, 10, -4 }, { 56897, 10, -4 }, { -8361, 10, -3 }, { -58629, 10, -4 }, { 36941, 10, -4 }, { 37316, 10, -4 }, { 34695, 10, -4 }, { 35371, 10, -4 }, { 32801, 10, -4 }, { 33131, 10, -4 }, { -4149, 10, -4 }, { -4313, 10, -4 }, { 17117, 10, -4 }, { 17746, 10, -4 }, { 24149, 10, -4 }, { 16625, 10, -4 }, { -1422, 10, -4 }, { 12928, 10, -4 }, { -3919, 10, -4 }, { 10285, 10, -4 }, { -7192, 10, -4 }, { -14208, 10, -4 }, { -18557, 10, -4 }, { 35089, 10, -4 }, { -29548, 10, -4 }, { -30057, 10, -4 }, { -49714, 10, -4 }, { -50329, 10, -4 }, { -72881, 10, -4 }, { -80942, 10, -4 }, { -56472, 10, -4 }, { -73074, 10, -4 }, { -92843, 10, -4 }, { -86339, 10, -4 }, { -7829, 10, -3 }, { -58819, 10, -4 }, { -48438, 10, -4 }, { -65218, 10, -4 }, { 34422, 10, -4 }, { 35605, 10, -4 }, { 31047, 10, -4 }, { 31635, 10, -4 } }, y { { 15047, 10, -4 }, { -60497, 10, -4 }, { -3324, 10, -3 }, { 15692, 10, -4 }, { 15316, 10, -4 }, { -14931, 10, -4 }, { -1961, 10, -3 }, { 279, 10, -3 }, { -11816, 10, -4 }, { 3135, 10, -4 }, { -11299, 10, -4 }, { -4145, 10, -3 }, { -40666, 10, -4 }, { -53073, 10, -4 }, { -52319, 10, -4 }, { -16338, 10, -4 }, { -14844, 10, -4 }, { -8002, 10, -4 }, { -6378, 10, -4 }, { -4359, 10, -4 }, { -3945, 10, -4 }, { 7698, 10, -4 }, { 3542, 10, -4 }, { 3954, 10, -4 }, { 7764, 10, -4 }, { 10881, 10, -4 }, { 28874, 10, -4 }, { -11135, 10, -4 }, { 3192, 10, -4 }, { 39247, 10, -4 }, { 30201, 10, -4 }, { 2835, 10, -3 }, { 4282, 10, -3 }, { 39541, 10, -4 }, { 53727, 10, -4 }, { 52131, 10, -4 }, { 8107, 10, -4 }, { 76, 10, -2 }, { 7931, 10, -4 }, { 88, 10, -2 }, { -45354, 10, -4 }, { -35626, 10, -4 }, { -34305, 10, -4 }, { -44461, 10, -4 }, { -49568, 10, -4 }, { -59872, 10, -4 }, { -58571, 10, -4 }, { -48956, 10, -4 }, { -26979, 10, -4 }, { -25488, 10, -4 }, { -7515, 10, -4 }, { -6817, 10, -4 }, { 6459, 10, -4 }, { 7016, 10, -4 }, { 4493, 10, -4 }, { 1931, 10, -3 }, { 29333, 10, -4 }, { 31408, 10, -4 }, { -253, 10, -4 }, { 9431, 10, -4 }, { -5588, 10, -4 }, { 49241, 10, -4 }, { 37301, 10, -4 }, { 39309, 10, -4 }, { 4414, 10, -3 }, { 38406, 10, -4 }, { 6358, 10, -3 }, { 6073, 10, -3 } }, z { { -15459, 10, -4 }, { -784, 10, -4 }, { 124, 10, -3 }, { -435, 10, -4 }, { 10331, 10, -4 }, { 454, 10, -4 }, { 753, 10, -4 }, { 8, 10, -4 }, { 493, 10, -4 }, { -8, 10, -3 }, { 434, 10, -4 }, { -9185, 10, -4 }, { 1305, 10, -3 }, { -12579, 10, -4 }, { 8685, 10, -4 }, { 636, 10, -4 }, { 529, 10, -4 }, { 359, 10, -4 }, { 204, 10, -4 }, { -11848, 10, -4 }, { 12308, 10, -4 }, { -167, 10, -4 }, { -12112, 10, -4 }, { 12042, 10, -4 }, { -16, 10, -3 }, { -6859, 10, -4 }, { 5588, 10, -4 }, { 343, 10, -4 }, { 3076, 10, -4 }, { -4566, 10, -4 }, { -7672, 10, -4 }, { 6181, 10, -4 }, { -1341, 10, -3 }, { 14566, 10, -4 }, { -4887, 10, -4 }, { 8922, 10, -4 }, { 8776, 10, -4 }, { -8978, 10, -4 }, { -955, 10, -3 }, { 8807, 10, -4 }, { -5448, 10, -4 }, { -1825, 10, -3 }, { 20105, 10, -4 }, { 18244, 10, -4 }, { -1727, 10, -3 }, { -19597, 10, -4 }, { 17333, 10, -4 }, { 4291, 10, -4 }, { 854, 10, -4 }, { 996, 10, -4 }, { -21221, 10, -4 }, { 21882, 10, -4 }, { -21716, 10, -4 }, { 21445, 10, -4 }, { -15481, 10, -4 }, { -10768, 10, -4 }, { 14364, 10, -4 }, { 9174, 10, -4 }, { -1686, 10, -4 }, { 11651, 10, -4 }, { 6891, 10, -4 }, { -108, 10, -4 }, { -8073, 10, -4 }, { -13313, 10, -4 }, { -24183, 10, -4 }, { 25368, 10, -4 }, { -9123, 10, -4 }, { 15394, 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 "00235D7600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1332535, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50821, 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 { "102385 1 18050565442147158882", "10673678 19 18411984689283732761", "10937287 8 18339642364224934863", "10985338 15 17763506010769677919", "11059845 2 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"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, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "44", "1 -0.08", "10 0.14", "11 -0.14", "12 0.37", "13 0.37", "14 0.28", "15 0.28", "16 -0.18", "17 -0.15", "18 0.03", "19 0.11", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 0.33", "26 0.37", "27 0.37", "28 0.49", "3 -0.84", "31 0.04", "32 0.23", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.84", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.56", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 0.1", "8 0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source 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