PC-Compounds ::= { { id { id cid 60193745 }, 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 }, element { s, o, o, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 31, 31, 32, 33, 33, 33 }, aid2 { 28, 31, 22, 25, 58, 30, 33, 12, 16, 24, 14, 15, 22, 17, 23, 50, 28, 32, 10, 11, 12, 13, 14, 34, 35, 15, 36, 37, 38, 39, 17, 19, 40, 41, 42, 43, 17, 25, 44, 20, 21, 22, 45, 23, 26, 21, 46, 47, 48, 49, 27, 28, 51, 52, 53, 54, 29, 55, 30, 56, 30, 57, 32, 59, 60, 61, 62, 63 }, order { single, single, double, 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, double, 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, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 5, top 17, bottom 25, below 44, parity clockwise, 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 }, conformers { { x { { -41388, 10, -4 }, { 53487, 10, -4 }, { -40217, 10, -4 }, { 529, 10, -3 }, { -18461, 10, -4 }, { 31598, 10, -4 }, { -19736, 10, -4 }, { -41363, 10, -4 }, { 5635, 10, -4 }, { 12443, 10, -4 }, { 1679, 10, -3 }, { -4524, 10, -4 }, { -195, 10, -3 }, { 21904, 10, -4 }, { 2582, 10, -3 }, { -24992, 10, -4 }, { -15703, 10, -4 }, { 50781, 10, -4 }, { 2515, 10, -4 }, { 64927, 10, -4 }, { 53522, 10, -4 }, { 45442, 10, -4 }, { -8831, 10, -4 }, { -19869, 10, -4 }, { -29775, 10, -4 }, { 15043, 10, -4 }, { -8237, 10, -4 }, { -34023, 10, -4 }, { 15788, 10, -4 }, { 4304, 10, -4 }, { -55633, 10, -4 }, { -5375, 10, -3 }, { -6837, 10, -4 }, { 506, 10, -3 }, { 18369, 10, -4 }, { 23145, 10, -4 }, { 12392, 10, -4 }, { -521, 10, -3 }, { -531, 10, -4 }, { 16414, 10, -4 }, { 26896, 10, -4 }, { 33719, 10, -4 }, { 20259, 10, -4 }, { -33873, 10, -4 }, { 47359, 10, -4 }, { 70958, 10, -4 }, { 70549, 10, -4 }, { 51462, 10, -4 }, { 51779, 10, -4 }, { -29307, 10, -4 }, { -16769, 10, -4 }, { -13514, 10, -4 }, { -33932, 10, -4 }, { -218, 10, -2 }, { 24167, 10, -4 }, { -17534, 10, -4 }, { 25489, 10, -4 }, { -43197, 10, -4 }, { -64411, 10, -4 }, { -61157, 10, -4 }, { -11614, 10, -4 }, { -13626, 10, -4 }, { -4197, 10, -4 } }, y { { -37259, 10, -4 }, { -19976, 10, -4 }, { 7339, 10, -4 }, { 6112, 10, -3 }, { -1625, 10, -3 }, { -19686, 10, -4 }, { 20873, 10, -4 }, { -19336, 10, -4 }, { -5667, 10, -4 }, { -9919, 10, -4 }, { -3973, 10, -4 }, { -16674, 10, -4 }, { 7394, 10, -4 }, { -21864, 10, -4 }, { -16244, 10, -4 }, { -3156, 10, -4 }, { 8067, 10, -4 }, { -24759, 10, -4 }, { 20559, 10, -4 }, { -2112, 10, -3 }, { -1376, 10, -3 }, { -21266, 10, -4 }, { 28733, 10, -4 }, { -20724, 10, -4 }, { -2158, 10, -4 }, { 26424, 10, -4 }, { 42357, 10, -4 }, { -24762, 10, -4 }, { 40034, 10, -4 }, { 47874, 10, -4 }, { -35398, 10, -4 }, { -25444, 10, -4 }, { 68619, 10, -4 }, { -12097, 10, -4 }, { -1531, 10, -4 }, { 4608, 10, -4 }, { -1718, 10, -4 }, { -15814, 10, -4 }, { -26757, 10, -4 }, { -3104, 10, -3 }, { -23588, 10, -4 }, { -14267, 10, -4 }, { -24977, 10, -4 }, { -2139, 10, -4 }, { -3429, 10, -3 }, { -15679, 10, -4 }, { -28023, 10, -4 }, { -15721, 10, -4 }, { -3517, 10, -4 }, { 24118, 10, -4 }, { -1299, 10, -3 }, { -2948, 10, -3 }, { -11714, 10, -4 }, { 841, 10, -4 }, { 20537, 10, -4 }, { 47907, 10, -4 }, { 44449, 10, -4 }, { 7811, 10, -4 }, { -41458, 10, -4 }, { -22228, 10, -4 }, { 68944, 10, -4 }, { 65011, 10, -4 }, { 78924, 10, -4 } }, z { { 1101, 10, -4 }, { -13328, 10, -4 }, { -24097, 10, -4 }, { 8556, 10, -4 }, { -6716, 10, -4 }, { -5366, 10, -4 }, { -3272, 10, -4 }, { 1973, 10, -3 }, { -6475, 10, -4 }, { 6851, 10, -4 }, { -1721, 10, -3 }, { -11668, 10, -4 }, { -4534, 10, -4 }, { 541, 10, -3 }, { -18348, 10, -4 }, { -9008, 10, -4 }, { -5716, 10, -4 }, { 9382, 10, -4 }, { -992, 10, -4 }, { 12818, 10, -4 }, { 19215, 10, -4 }, { -4136, 10, -4 }, { -369, 10, -4 }, { 71, 10, -2 }, { -23541, 10, -4 }, { 1862, 10, -4 }, { 2802, 10, -4 }, { 10271, 10, -4 }, { 5051, 10, -4 }, { 5488, 10, -4 }, { 10469, 10, -4 }, { 19827, 10, -4 }, { 8843, 10, -4 }, { 14617, 10, -4 }, { 10733, 10, -4 }, { -1474, 10, -3 }, { -27009, 10, -4 }, { -22605, 10, -4 }, { -10117, 10, -4 }, { 3064, 10, -4 }, { 14971, 10, -4 }, { -25668, 10, -4 }, { -21928, 10, -4 }, { -2628, 10, -4 }, { 1331, 10, -3 }, { 5656, 10, -4 }, { 18994, 10, -4 }, { 29665, 10, -4 }, { 16153, 10, -4 }, { -3495, 10, -4 }, { 14222, 10, -4 }, { 8978, 10, -4 }, { -26931, 10, -4 }, { -30431, 10, -4 }, { 1661, 10, -4 }, { 303, 10, -3 }, { 7201, 10, -4 }, { -3334, 10, -3 }, { 8741, 10, -4 }, { 27022, 10, -4 }, { -1008, 10, -4 }, { 16645, 10, -4 }, { 1144, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967BD100000002" }, { 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 { 856991, 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 { 66145, 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 { "10074138 170 18050565145023711064", "11297750 10 18115018732083420887", "11488393 25 18121210137250222237", "11578080 2 17895470427433473413", "12293681 160 17831549030515475437", "12293681 4 18265893566558025279", "12788726 201 17977928116947866155", "13140716 1 18410863126644902220", "13540713 4 17897988352406534807", "140371 6 18267299829287590548", "14444916 359 17616819172914773672", "14790565 3 16904111934765523280", "15219462 58 18124866872997666790", "15775530 1 18189885603873065717", "16114785 44 17909265780541513097", "17980427 26 17695073592699807151", "19611394 137 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}, { 187, 10, -2 }, { 236, 10, -2 }, { 1912, 10, -2 }, { -43, 10, -2 }, { -1927, 10, -2 }, { 488, 10, -2 }, { 175, 10, -2 }, { 388, 10, -2 }, { -82, 10, -2 }, { -96, 10, -2 }, { 179, 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 { 1393403, 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 { 3599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 5, 35, 38, 34, 32, 15, 33, 18, 45, 36, 26, 46, 29, 47, 40, 19, 21, 13, 22, 7, 24, 42, 12, 41, 3, 20, 27, 39, 1, 17, 4, 23, 8, 11, 43, 16, 9, 25, 6, 31, 44, 30, 14, 28, 37, 10 } } } } }, 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 { "42", "1 -0.08", "12 0.27", "13 -0.18", "14 0.3", "15 0.3", "16 0.45", "17 -0.33", "18 -0.1", "2 -0.57", "20 -0.2", "21 -0.2", "22 0.63", "23 -0.15", "24 0.45", "25 0.28", "26 -0.15", "27 -0.15", "28 0.2", "29 -0.15", "3 -0.68", "30 0.08", "31 -0.11", "32 0.08", "33 0.28", "4 -0.36", "45 0.1", "46 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.81", "50 0.27", "55 0.15", "56 0.15", "57 0.15", "58 0.4", "59 0.15", "6 -0.66", "60 0.15", "7 0.03", "8 -0.57", "9 0.18" } }, { 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 { 82, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "5 1 8 28 31 32 rings", "5 7 13 17 19 23 rings", "6 19 23 26 27 29 30 rings", "6 5 9 12 13 16 17 rings", "6 6 9 10 11 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }