PC-Compounds ::= { { id { id cid 5282181 }, 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, 72, 73 }, element { o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 72, 27, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 24, 25, 57, 22, 23, 26, 58, 59, 27, 29, 60, 61, 62, 63, 64, 65, 28, 66, 28, 67, 68, 69, 70, 71 }, order { single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 28, bottom 22, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 28, bottom 23, below 67, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 51, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 23, 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, 72, 73 }, conformers { { x { { -80136, 10, -4 }, { -50085, 10, -4 }, { 13134, 10, -4 }, { 26236, 10, -4 }, { 5239, 10, -4 }, { 21423, 10, -4 }, { 7133, 10, -4 }, { 14812, 10, -4 }, { 35697, 10, -4 }, { -8349, 10, -4 }, { 629, 10, -3 }, { 1237, 10, -4 }, { -764, 10, -3 }, { 48593, 10, -4 }, { 39424, 10, -4 }, { -19995, 10, -4 }, { 56959, 10, -4 }, { 69216, 10, -4 }, { -32801, 10, -4 }, { 77998, 10, -4 }, { -44471, 10, -4 }, { -57709, 10, -4 }, { -45352, 10, -4 }, { 82912, 10, -4 }, { 70181, 10, -4 }, { -6746, 10, -3 }, { -55365, 10, -4 }, { -68931, 10, -4 }, { -38191, 10, -4 }, { 3146, 10, -3 }, { 10506, 10, -4 }, { 21293, 10, -4 }, { 28034, 10, -4 }, { 5968, 10, -4 }, { -2, 10, -4 }, { 1971, 10, -3 }, { 20948, 10, -4 }, { 3087, 10, -3 }, { -4079, 10, -4 }, { 11443, 10, -4 }, { 6021, 10, -4 }, { -4138, 10, -4 }, { 2972, 10, -4 }, { -3293, 10, -4 }, { -17153, 10, -4 }, { 54907, 10, -4 }, { 45949, 10, -4 }, { 31716, 10, -4 }, { 48409, 10, -4 }, { 41633, 10, -4 }, { -19441, 10, -4 }, { 60081, 10, -4 }, { 50712, 10, -4 }, { 65981, 10, -4 }, { 75335, 10, -4 }, { -33449, 10, -4 }, { 86722, 10, -4 }, { -62132, 10, -4 }, { -56479, 10, -4 }, { 74841, 10, -4 }, { 90361, 10, -4 }, { 8767, 10, -3 }, { 62004, 10, -4 }, { 76828, 10, -4 }, { 66004, 10, -4 }, { -63969, 10, -4 }, { -56909, 10, -4 }, { -75532, 10, -4 }, { -73935, 10, -4 }, { -39216, 10, -4 }, { -31531, 10, -4 }, { -86202, 10, -4 }, { -41665, 10, -4 } }, y { { -9758, 10, -4 }, { 11099, 10, -4 }, { -8998, 10, -4 }, { -775, 10, -4 }, { -454, 10, -4 }, { 13918, 10, -4 }, { 13829, 10, -4 }, { -232, 10, -2 }, { -3947, 10, -4 }, { -6323, 10, -4 }, { -98, 10, -2 }, { -29572, 10, -4 }, { -20582, 10, -4 }, { 4522, 10, -4 }, { -18826, 10, -4 }, { 83, 10, -4 }, { 3488, 10, -4 }, { 12679, 10, -4 }, { -5918, 10, -4 }, { 11113, 10, -4 }, { 494, 10, -4 }, { -6241, 10, -4 }, { 14241, 10, -4 }, { -3235, 10, -4 }, { 1562, 10, -3 }, { -457, 10, -3 }, { 16622, 10, -4 }, { 10201, 10, -4 }, { 24288, 10, -4 }, { -2462, 10, -4 }, { -811, 10, -4 }, { 18222, 10, -4 }, { 20137, 10, -4 }, { 21228, 10, -4 }, { 16372, 10, -4 }, { -30089, 10, -4 }, { -22872, 10, -4 }, { -1823, 10, -4 }, { -13235, 10, -4 }, { -16777, 10, -4 }, { -102, 10, -4 }, { -32076, 10, -4 }, { -39073, 10, -4 }, { -20257, 10, -4 }, { -2576, 10, -3 }, { 1784, 10, -4 }, { 15054, 10, -4 }, { -25002, 10, -4 }, { -2059, 10, -3 }, { -22469, 10, -4 }, { 10007, 10, -4 }, { -6926, 10, -4 }, { 6047, 10, -4 }, { 23119, 10, -4 }, { 10493, 10, -4 }, { -16067, 10, -4 }, { 1766, 10, -3 }, { -2015, 10, -4 }, { -16945, 10, -4 }, { -10078, 10, -4 }, { -3589, 10, -4 }, { -7017, 10, -4 }, { 8791, 10, -4 }, { 16023, 10, -4 }, { 25644, 10, -4 }, { -10394, 10, -4 }, { 2733, 10, -3 }, { 10949, 10, -4 }, { 15623, 10, -4 }, { 34415, 10, -4 }, { 22983, 10, -4 }, { -8608, 10, -4 }, { 15594, 10, -4 } }, z { { 2639, 10, -4 }, { -20222, 10, -4 }, { -4527, 10, -4 }, { -5145, 10, -4 }, { 5697, 10, -4 }, { -5187, 10, -4 }, { 551, 10, -4 }, { 1243, 10, -4 }, { -16636, 10, -4 }, { 8405, 10, -4 }, { -18415, 10, -4 }, { 4721, 10, -4 }, { 1348, 10, -3 }, { -16272, 10, -4 }, { -16421, 10, -4 }, { 6701, 10, -4 }, { -345, 10, -3 }, { -3395, 10, -4 }, { 9502, 10, -4 }, { 9173, 10, -4 }, { 7796, 10, -4 }, { 1042, 10, -3 }, { 2914, 10, -4 }, { 11154, 10, -4 }, { 21543, 10, -4 }, { -1257, 10, -4 }, { -8154, 10, -4 }, { -5075, 10, -4 }, { 8218, 10, -4 }, { 437, 10, -3 }, { 15385, 10, -4 }, { -15265, 10, -4 }, { 951, 10, -4 }, { 8539, 10, -4 }, { -7365, 10, -4 }, { -5633, 10, -4 }, { 10337, 10, -4 }, { -26258, 10, -4 }, { -17716, 10, -4 }, { -2508, 10, -3 }, { -23489, 10, -4 }, { -4507, 10, -4 }, { 992, 10, -3 }, { 23565, 10, -4 }, { 14591, 10, -4 }, { -24829, 10, -4 }, { -17854, 10, -4 }, { -21065, 10, -4 }, { -22464, 10, -4 }, { -6341, 10, -4 }, { 2473, 10, -4 }, { -2238, 10, -4 }, { 5138, 10, -4 }, { -435, 10, -3 }, { -12238, 10, -4 }, { 13183, 10, -4 }, { 7999, 10, -4 }, { 19548, 10, -4 }, { 12517, 10, -4 }, { 13947, 10, -4 }, { 19182, 10, -4 }, { 2048, 10, -4 }, { 24048, 10, -4 }, { 30246, 10, -4 }, { 2013, 10, -3 }, { -987, 10, -3 }, { -993, 10, -3 }, { -13808, 10, -4 }, { 3056, 10, -4 }, { 4438, 10, -4 }, { 16685, 10, -4 }, { -4874, 10, -4 }, { -22095, 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 "0050998500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 835343, 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 { 50809, 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 { "10 15 18341050804898739544", "10299344 5 13326858829006379733", "10930396 42 18339341051670471928", "11136131 41 17968933063777016082", 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18408609150047851438", "5028188 123 7925622311345755968", "5381727 24 15140681398099252681", "6004065 56 18202284740354125664", "6371009 1 18260837002713497572", "6394761 36 13695585550896852808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58507, 10, -2 }, { 2238, 10, -2 }, { 23, 10, -1 }, { 166, 10, -2 }, { 653, 10, -2 }, { 68, 10, -2 }, { 29, 10, -2 }, { -935, 10, -2 }, { -359, 10, -2 }, { -5, 10, -2 }, { -33, 10, -2 }, { 154, 10, -2 }, { 2, 10, -2 }, { 201, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1200088, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3379, 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 "2010.05.05" }, value ivec { 1, 8, 9, 6, 7, 4, 5, 10, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 -0.28", "13 0.14", "16 -0.15", "19 -0.15", "2 -0.68", "21 -0.14", "22 0.14", "23 -0.14", "26 0.28", "27 0.42", "29 -0.3", "5 0.14", "51 0.15", "56 0.15", "70 0.15", "71 0.15", "72 0.4", "73 0.4" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "3 20 24 25 hydrophobe", "5 3 4 5 6 7 rings", "5 9 14 17 18 20 hydrophobe", "6 21 22 23 26 27 28 rings", "6 3 5 8 10 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }