PC-Compounds ::= { { id { id cid 71219186 }, 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 { s, o, o, o, o, o, o, 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, 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, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 34, 34, 34 }, aid2 { 32, 33, 12, 53, 15, 56, 14, 22, 24, 22, 33, 34, 31, 33, 11, 14, 15, 17, 11, 12, 16, 35, 36, 37, 13, 38, 14, 18, 39, 20, 40, 19, 41, 42, 43, 44, 45, 46, 47, 48, 21, 49, 50, 22, 51, 52, 23, 54, 55, 25, 27, 26, 28, 57, 26, 58, 59, 60, 61, 62, 63, 29, 30, 64, 65, 66, 31, 67, 32, 68, 69, 70, 71 }, order { single, single, single, single, single, single, double, single, single, double, 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, 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, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 11, top 14, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 11, top 16, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 13, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 18, bottom 14, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 20, bottom 9, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 5, top 26, bottom 28, below 57, parity clockwise, type tetrahedral }, planar { left 23, ltop 21, lbottom 27, right 25, rtop 26, rbottom 58, parity same, type planar }, planar { left 28, ltop 24, lbottom 29, right 30, rtop 67, rbottom 31, parity opposite, 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 { { 70631, 10, -4 }, { -59418, 10, -4 }, { -25566, 10, -4 }, { -52185, 10, -4 }, { 464, 10, -3 }, { 122, 10, -3 }, { 78931, 10, -4 }, { 56509, 10, -4 }, { -32322, 10, -4 }, { -36861, 10, -4 }, { -28235, 10, -4 }, { -51712, 10, -4 }, { -56659, 10, -4 }, { -47511, 10, -4 }, { -24651, 10, -4 }, { -32316, 10, -4 }, { -29965, 10, -4 }, { -71198, 10, -4 }, { -17535, 10, -4 }, { -9875, 10, -4 }, { -13331, 10, -4 }, { -716, 10, -4 }, { 1479, 10, -4 }, { 12085, 10, -4 }, { 10873, 10, -4 }, { 8726, 10, -4 }, { 54, 10, -2 }, { 26653, 10, -4 }, { 32175, 10, -4 }, { 33761, 10, -4 }, { 4801, 10, -3 }, { 53833, 10, -4 }, { 68684, 10, -4 }, { 76449, 10, -4 }, { -35863, 10, -4 }, { -28545, 10, -4 }, { -17893, 10, -4 }, { -53174, 10, -4 }, { -56462, 10, -4 }, { -29673, 10, -4 }, { -38391, 10, -4 }, { -34422, 10, -4 }, { -19559, 10, -4 }, { -32417, 10, -4 }, { -36131, 10, -4 }, { -74678, 10, -4 }, { -77865, 10, -4 }, { -72273, 10, -4 }, { -15829, 10, -4 }, { -11182, 10, -4 }, { -8802, 10, -4 }, { -6039, 10, -4 }, { -58242, 10, -4 }, { -1604, 10, -3 }, { -19034, 10, -4 }, { -34993, 10, -4 }, { 8571, 10, -4 }, { 21266, 10, -4 }, { 14462, 10, -4 }, { -1641, 10, -4 }, { 2662, 10, -4 }, { 16172, 10, -4 }, { 311, 10, -4 }, { 3638, 10, -3 }, { 39924, 10, -4 }, { 24504, 10, -4 }, { 28588, 10, -4 }, { 49239, 10, -4 }, { 85957, 10, -4 }, { 69429, 10, -4 }, { 7261, 10, -3 } }, y { { -10777, 10, -4 }, { 19613, 10, -4 }, { -29153, 10, -4 }, { -26886, 10, -4 }, { -952, 10, -3 }, { -16927, 10, -4 }, { -4427, 10, -4 }, { -1783, 10, -4 }, { -13314, 10, -4 }, { 11211, 10, -4 }, { -1451, 10, -4 }, { 782, 10, -3 }, { -339, 10, -3 }, { -15605, 10, -4 }, { -26523, 10, -4 }, { 22479, 10, -4 }, { -10064, 10, -4 }, { -7177, 10, -4 }, { 26563, 10, -4 }, { -27769, 10, -4 }, { 32135, 10, -4 }, { -17658, 10, -4 }, { 35279, 10, -4 }, { 2077, 10, -4 }, { 27035, 10, -4 }, { 13421, 10, -4 }, { 48656, 10, -4 }, { -1249, 10, -4 }, { -5111, 10, -4 }, { -526, 10, -4 }, { -3653, 10, -4 }, { -8463, 10, -4 }, { -5214, 10, -4 }, { 352, 10, -4 }, { 15103, 10, -4 }, { -4506, 10, -4 }, { 1217, 10, -4 }, { 4953, 10, -4 }, { 5, 10, -4 }, { -34951, 10, -4 }, { 31442, 10, -4 }, { 19357, 10, -4 }, { -7293, 10, -4 }, { -18695, 10, -4 }, { -1753, 10, -4 }, { -15061, 10, -4 }, { 1417, 10, -4 }, { -10883, 10, -4 }, { 34225, 10, -4 }, { 18094, 10, -4 }, { -27338, 10, -4 }, { -37604, 10, -4 }, { 22156, 10, -4 }, { 25165, 10, -4 }, { 41258, 10, -4 }, { -29559, 10, -4 }, { 4946, 10, -4 }, { 30278, 10, -4 }, { 1282, 10, -3 }, { 12251, 10, -4 }, { 49272, 10, -4 }, { 50494, 10, -4 }, { 56713, 10, -4 }, { 3618, 10, -4 }, { -12793, 10, -4 }, { -9464, 10, -4 }, { 2093, 10, -4 }, { -10686, 10, -4 }, { 298, 10, -4 }, { -6283, 10, -4 }, { 10598, 10, -4 } }, z { { -18096, 10, -4 }, { -276, 10, -3 }, { -12937, 10, -4 }, { 1321, 10, -4 }, { 8213, 10, -4 }, { -13396, 10, -4 }, { 6414, 10, -4 }, { 16, 10, -2 }, { 4874, 10, -4 }, { -2662, 10, -4 }, { -4178, 10, -4 }, { -5103, 10, -4 }, { 4119, 10, -4 }, { 3011, 10, -4 }, { 1096, 10, -4 }, { -12322, 10, -4 }, { 19749, 10, -4 }, { 109, 10, -3 }, { -11611, 10, -4 }, { 5141, 10, -4 }, { 2026, 10, -4 }, { -1333, 10, -4 }, { 251, 10, -3 }, { 3816, 10, -4 }, { 757, 10, -3 }, { 13601, 10, -4 }, { -3196, 10, -4 }, { 3793, 10, -4 }, { 17241, 10, -4 }, { -7623, 10, -4 }, { -9125, 10, -4 }, { -20664, 10, -4 }, { -1979, 10, -4 }, { 19799, 10, -4 }, { 7542, 10, -4 }, { -14715, 10, -4 }, { -1965, 10, -4 }, { -15591, 10, -4 }, { 14543, 10, -4 }, { 6032, 10, -4 }, { -10543, 10, -4 }, { -22636, 10, -4 }, { 21683, 10, -4 }, { 26047, 10, -4 }, { 23294, 10, -4 }, { 7855, 10, -4 }, { 2328, 10, -4 }, { -9164, 10, -4 }, { -19285, 10, -4 }, { -14434, 10, -4 }, { 16036, 10, -4 }, { 2128, 10, -4 }, { 6552, 10, -4 }, { 9988, 10, -4 }, { 4195, 10, -4 }, { -1527, 10, -3 }, { -6181, 10, -4 }, { 7338, 10, -4 }, { 22922, 10, -4 }, { 16929, 10, -4 }, { -13774, 10, -4 }, { -2468, 10, -4 }, { 2195, 10, -4 }, { 22335, 10, -4 }, { 16422, 10, -4 }, { 23734, 10, -4 }, { -16834, 10, -4 }, { -30196, 10, -4 }, { 25196, 10, -4 }, { 24948, 10, -4 }, { 19511, 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 "043EB7F200000001" }, { 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 { 753272, 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 { 45674, 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 { "10032420 55 17676476251206864585", "10290309 65 18117836599933785767", "10670039 82 18261111850560406142", "10864689 126 18339073770684980437", "10930396 42 18269815632931651152", "10940486 97 17843119466384441918", "11513181 2 17838901786729242167", "11828532 37 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}, value fval { 3867, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 18, 46, 39, 29, 40, 8, 38, 44, 41, 49, 43, 47, 25, 26, 24, 37, 50, 7, 48, 20, 32, 27, 2, 9, 23, 31, 5, 30, 3, 22, 6, 45, 36, 19, 17, 11, 33, 21, 28, 4, 15, 12, 42, 35, 16, 14, 10, 13, 34 } } } } }, 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 { "33", "1 -0.08", "12 0.28", "13 0.06", "14 0.45", "15 0.28", "2 -0.68", "20 0.06", "21 0.14", "22 0.66", "23 -0.28", "24 0.42", "25 -0.29", "26 0.14", "27 0.14", "28 -0.28", "29 0.14", "3 -0.68", "30 -0.1", "31 0.18", "32 -0.11", "33 0.44", "34 0.28", "4 -0.57", "5 -0.43", "53 0.4", "56 0.4", "58 0.15", "6 -0.57", "67 0.15", "68 0.15", "7 -0.34", "8 -0.57", "9 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 { 52, 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 { "9", "1 2 acceptor", "1 2 donor", "1 29 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "5 1 8 31 32 33 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 34, 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 4 } } }