PC-Compounds ::= { { id { id cid 54452622 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 12, 46, 25, 54, 7, 8, 9, 5, 6, 10, 26, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 11, 35, 36, 13, 37, 38, 12, 14, 39, 15, 40, 16, 17, 41, 42, 43, 18, 19, 20, 44, 21, 45, 23, 47, 24, 48, 22, 49, 22, 50, 51, 25, 52, 25, 53 }, 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, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 14, bottom 12, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 15, bottom 11, below 40, parity counterclockwise, 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 }, conformers { { x { { 30702, 10, -4 }, { 76245, 10, -4 }, { -3649, 10, -4 }, { -32525, 10, -4 }, { -22213, 10, -4 }, { -26218, 10, -4 }, { -9279, 10, -4 }, { -13148, 10, -4 }, { 897, 10, -3 }, { -45012, 10, -4 }, { 20683, 10, -4 }, { 33514, 10, -4 }, { -54036, 10, -4 }, { 23675, 10, -4 }, { 44926, 10, -4 }, { -52456, 10, -4 }, { -63985, 10, -4 }, { 57275, 10, -4 }, { 431, 10, -2 }, { -60827, 10, -4 }, { -72355, 10, -4 }, { -70777, 10, -4 }, { 67798, 10, -4 }, { 53623, 10, -4 }, { 65971, 10, -4 }, { -3527, 10, -3 }, { -1994, 10, -3 }, { -2612, 10, -3 }, { -33192, 10, -4 }, { -24261, 10, -4 }, { -2404, 10, -4 }, { -11253, 10, -4 }, { -15261, 10, -4 }, { -8853, 10, -4 }, { 11928, 10, -4 }, { 7677, 10, -4 }, { -42393, 10, -4 }, { -507, 10, -2 }, { 17503, 10, -4 }, { 36636, 10, -4 }, { 2743, 10, -3 }, { 3112, 10, -3 }, { 147, 10, -2 }, { -44811, 10, -4 }, { -65304, 10, -4 }, { 39051, 10, -4 }, { 58843, 10, -4 }, { 33609, 10, -4 }, { -59611, 10, -4 }, { -80099, 10, -4 }, { -77297, 10, -4 }, { 77395, 10, -4 }, { 52082, 10, -4 }, { 73223, 10, -4 } }, y { { 6719, 10, -4 }, { -23047, 10, -4 }, { 14823, 10, -4 }, { 997, 10, -3 }, { -1275, 10, -4 }, { 23329, 10, -4 }, { 2054, 10, -4 }, { 25843, 10, -4 }, { 17612, 10, -4 }, { 7051, 10, -4 }, { 8741, 10, -4 }, { 10157, 10, -4 }, { -2836, 10, -4 }, { 1137, 10, -3 }, { 1289, 10, -4 }, { -16499, 10, -4 }, { 1661, 10, -4 }, { 6912, 10, -4 }, { -12511, 10, -4 }, { -25668, 10, -4 }, { -7505, 10, -4 }, { -21169, 10, -4 }, { -1265, 10, -4 }, { -20689, 10, -4 }, { -15067, 10, -4 }, { 10771, 10, -4 }, { -3016, 10, -4 }, { -10671, 10, -4 }, { 31545, 10, -4 }, { 23405, 10, -4 }, { -6253, 10, -4 }, { 2296, 10, -4 }, { 27263, 10, -4 }, { 35214, 10, -4 }, { 28041, 10, -4 }, { 16674, 10, -4 }, { 3456, 10, -4 }, { 16303, 10, -4 }, { -1698, 10, -4 }, { 20673, 10, -4 }, { 21553, 10, -4 }, { 4406, 10, -4 }, { 10164, 10, -4 }, { -20149, 10, -4 }, { 12278, 10, -4 }, { 6996, 10, -4 }, { 17645, 10, -4 }, { -17114, 10, -4 }, { -36306, 10, -4 }, { -4004, 10, -4 }, { -28305, 10, -4 }, { 3172, 10, -4 }, { -31428, 10, -4 }, { -32292, 10, -4 } }, z { { 22461, 10, -4 }, { -7864, 10, -4 }, { -1828, 10, -4 }, { -3271, 10, -4 }, { -4706, 10, -4 }, { -7342, 10, -4 }, { 2761, 10, -4 }, { 206, 10, -4 }, { 5024, 10, -4 }, { -11548, 10, -4 }, { 244, 10, -4 }, { 8865, 10, -4 }, { -4685, 10, -4 }, { -14604, 10, -4 }, { 4373, 10, -4 }, { -7002, 10, -4 }, { 3995, 10, -4 }, { 1138, 10, -4 }, { 349, 10, -3 }, { -639, 10, -4 }, { 10358, 10, -4 }, { 804, 10, -3 }, { -2979, 10, -4 }, { -626, 10, -4 }, { -3861, 10, -4 }, { 7346, 10, -4 }, { -15305, 10, -4 }, { -668, 10, -4 }, { -5313, 10, -4 }, { -18147, 10, -4 }, { 92, 10, -3 }, { 13562, 10, -4 }, { 10888, 10, -4 }, { -3541, 10, -4 }, { 3234, 10, -4 }, { 15886, 10, -4 }, { -21583, 10, -4 }, { -13193, 10, -4 }, { 1111, 10, -4 }, { 8825, 10, -4 }, { -16087, 10, -4 }, { -18575, 10, -4 }, { -2076, 10, -3 }, { -13807, 10, -4 }, { 5903, 10, -4 }, { 27443, 10, -4 }, { 178, 10, -3 }, { 6083, 10, -4 }, { -2459, 10, -4 }, { 1712, 10, -3 }, { 12992, 10, -4 }, { -5483, 10, -4 }, { -1244, 10, -4 }, { -7899, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033EE18E00000001" }, { 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 { 576304, 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 { 40596, 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 { "10299344 5 18341898497502151826", "10693767 8 17386840618207610250", "10740516 88 17986689082266985462", "11089746 13 9943805590731680257", "11524674 6 16845289462748493607", "117089 54 17972325272693732619", "11991303 11 14201689696943050953", "12166972 35 18041000660767071180", "12422481 6 17775001319308197111", 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Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1042656, 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 { 2808, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 103, 72, 28, 70, 54, 168, 157, 57, 204, 17, 123, 138, 185, 4, 174, 139, 30, 197, 32, 15, 135, 50, 77, 181, 140, 131, 212, 80, 26, 195, 179, 130, 73, 137, 69, 122, 176, 52, 199, 21, 65, 217, 152, 64, 198, 62, 39, 68, 111, 213, 51, 156, 150, 119, 60, 2, 87, 166, 46, 146, 121, 45, 118, 161, 124, 155, 210, 134, 66, 172, 149, 194, 16, 93, 63, 144, 193, 8, 109, 35, 49, 76, 6, 95, 96, 86, 200, 132, 202, 211, 59, 164, 162, 177, 184, 74, 55, 186, 145, 20, 23, 171, 205, 22, 58, 81, 84, 187, 128, 101, 158, 3, 147, 175, 192, 38, 203, 141, 75, 43, 25, 219, 9, 79, 127, 61, 78, 191, 117, 92, 151, 11, 120, 88, 116, 142, 159, 90, 133, 19, 160, 44, 115, 169, 207, 36, 209, 215, 112, 40, 196, 67, 154, 37, 91, 216, 12, 136, 178, 107, 173, 41, 27, 190, 163, 182, 165, 148, 24, 100, 218, 82, 99, 143, 126, 214, 31, 183, 14, 180, 170, 167, 114, 42, 188, 153, 125, 201, 48, 105, 94, 110, 89, 83, 189, 208, 56, 85, 98, 34, 102, 13, 71, 10, 47, 113, 206, 53, 129, 29, 5, 97, 104, 108, 33, 18, 106, 7 } } } } }, 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 { "31", "1 -0.68", "10 0.14", "12 0.42", "13 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "3 -0.81", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.45", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 72, 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 { "8", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 2 donor", "1 3 cation", "6 13 16 17 20 21 22 rings", "6 15 18 19 23 24 25 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }