PC-Compounds ::= { { id { id cid 70680273 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 9, 12, 13, 14, 17, 19, 19, 24, 23, 26, 20, 48, 21, 49, 22, 50, 26, 51, 27, 28, 52, 29, 56, 57, 18, 29, 41, 25, 46, 47, 21, 23, 31, 19, 20, 32, 33, 22, 34, 25, 35, 24, 36, 28, 37, 27, 38, 26, 39, 40, 42, 43, 44, 45, 30, 53, 54, 55 }, order { single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 21, bottom 23, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 19, bottom 20, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 18, bottom 3, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 22, bottom 18, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 6, top 17, bottom 25, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 7, top 20, bottom 24, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 4, top 17, bottom 28, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 22, bottom 27, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 16, top 26, bottom 21, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 8, bottom 25, below 40, parity any, 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 }, conformers { { x { { 44578, 10, -4 }, { -13306, 10, -4 }, { 9785, 10, -4 }, { -25783, 10, -4 }, { 7482, 10, -4 }, { 2997, 10, -4 }, { 31445, 10, -4 }, { -358, 10, -2 }, { 32368, 10, -4 }, { -39519, 10, -4 }, { -30094, 10, -4 }, { 57375, 10, -4 }, { 46777, 10, -4 }, { 42572, 10, -4 }, { -16519, 10, -4 }, { -10242, 10, -4 }, { -12664, 10, -4 }, { -4136, 10, -4 }, { -2819, 10, -4 }, { 7784, 10, -4 }, { -10226, 10, -4 }, { 21084, 10, -4 }, { -25657, 10, -4 }, { 2083, 10, -3 }, { -11495, 10, -4 }, { -24773, 10, -4 }, { 33471, 10, -4 }, { -27414, 10, -4 }, { -28434, 10, -4 }, { -39667, 10, -4 }, { -4356, 10, -4 }, { -4551, 10, -4 }, { -3832, 10, -4 }, { 7017, 10, -4 }, { -17146, 10, -4 }, { 23092, 10, -4 }, { -34355, 10, -4 }, { 19797, 10, -4 }, { -3256, 10, -4 }, { -24986, 10, -4 }, { -16505, 10, -4 }, { 42319, 10, -4 }, { 34516, 10, -4 }, { -19257, 10, -4 }, { -27876, 10, -4 }, { -117, 10, -3 }, { -10471, 10, -4 }, { 8213, 10, -4 }, { 9271, 10, -4 }, { 29993, 10, -4 }, { -43073, 10, -4 }, { -4043, 10, -3 }, { -40855, 10, -4 }, { -49003, 10, -4 }, { -37492, 10, -4 }, { 66039, 10, -4 }, { 53316, 10, -4 } }, y { { 18079, 10, -4 }, { -3666, 10, -4 }, { -5966, 10, -4 }, { 27596, 10, -4 }, { -46642, 10, -4 }, { 16441, 10, -4 }, { -34983, 10, -4 }, { 34441, 10, -4 }, { 7681, 10, -4 }, { 10153, 10, -4 }, { -24612, 10, -4 }, { 9897, 10, -4 }, { 17995, 10, -4 }, { 31628, 10, -4 }, { -31827, 10, -4 }, { 42177, 10, -4 }, { 9835, 10, -4 }, { -25833, 10, -4 }, { -11545, 10, -4 }, { -34464, 10, -4 }, { 18816, 10, -4 }, { -27371, 10, -4 }, { 13655, 10, -4 }, { -1314, 10, -3 }, { 33564, 10, -4 }, { 36139, 10, -4 }, { -5333, 10, -4 }, { 5999, 10, -4 }, { -30666, 10, -4 }, { -38046, 10, -4 }, { 11344, 10, -4 }, { -25447, 10, -4 }, { -11476, 10, -4 }, { -37257, 10, -4 }, { 16198, 10, -4 }, { -27197, 10, -4 }, { 11452, 10, -4 }, { -13254, 10, -4 }, { 36011, 10, -4 }, { 46478, 10, -4 }, { -36622, 10, -4 }, { -1031, 10, -3 }, { -4479, 10, -4 }, { 8228, 10, -4 }, { -4797, 10, -4 }, { 4066, 10, -3 }, { 51953, 10, -4 }, { -44414, 10, -4 }, { 18539, 10, -4 }, { -34821, 10, -4 }, { 39928, 10, -4 }, { 5181, 10, -4 }, { -34428, 10, -4 }, { -3636, 10, -3 }, { -48762, 10, -4 }, { 14459, 10, -4 }, { 24163, 10, -4 } }, z { { 3738, 10, -4 }, { -3507, 10, -4 }, { -1562, 10, -4 }, { 11477, 10, -4 }, { -6493, 10, -4 }, { -16016, 10, -4 }, { 4486, 10, -4 }, { -8838, 10, -4 }, { 5994, 10, -4 }, { 2736, 10, -3 }, { -16215, 10, -4 }, { 9291, 10, -4 }, { -12283, 10, -4 }, { 9869, 10, -4 }, { 1261, 10, -4 }, { -18947, 10, -4 }, { 1027, 10, -4 }, { -3269, 10, -4 }, { 2116, 10, -4 }, { 979, 10, -4 }, { -11153, 10, -4 }, { -1663, 10, -4 }, { 8222, 10, -4 }, { 3974, 10, -4 }, { -7184, 10, -4 }, { 44, 10, -4 }, { 524, 10, -4 }, { 21308, 10, -4 }, { -5658, 10, -4 }, { 1117, 10, -4 }, { 808, 10, -3 }, { -14242, 10, -4 }, { 13057, 10, -4 }, { 1156, 10, -3 }, { -19251, 10, -4 }, { -12444, 10, -4 }, { 1892, 10, -4 }, { 1491, 10, -3 }, { -346, 10, -4 }, { 3686, 10, -4 }, { 10222, 10, -4 }, { 4603, 10, -4 }, { -10344, 10, -4 }, { 28266, 10, -4 }, { 19597, 10, -4 }, { -23338, 10, -4 }, { -16077, 10, -4 }, { -15931, 10, -4 }, { -8888, 10, -4 }, { 141, 10, -2 }, { -5446, 10, -4 }, { 35666, 10, -4 }, { 11371, 10, -4 }, { -432, 10, -3 }, { 1249, 10, -4 }, { 9868, 10, -4 }, { -16208, 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 "04367ED100000001" }, { 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 { 334087, 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 { 116888, 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 { "10006869 2 18339346578359769326", "10165383 225 18270418126063975464", "10366900 7 17468769485177600957", "10670039 82 18265342883991511940", "10871710 139 18266468778664078366", "10930396 42 17333606920565804952", "1100329 8 17473262553376720194", "11115154 58 17558531755587606991", "11582403 64 16376316773623250901", "12788726 201 18191009304593408106", "13004483 165 18048863384781729864", "13140716 1 18410859815415781234", "1361 2 18192700160414889541", "13911987 19 17974282433007097462", "140371 6 17906746047862141766", "14955137 171 17760088810172365842", "151778 21 18267594511568778768", "19930381 70 17474660659810441557", "20600515 1 17766004182739655046", "22113638 7 17762896975944024542", "23558518 356 18261950761037957610", "23559900 14 17465399520614266357", "283562 15 18267574878888114090", "350125 39 18411980261172846898", "469060 322 18264210381812288339", "5252454 2 18342751688925090360", "5309563 4 16826988868697245813" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53497, 10, -2 }, { 811, 10, -2 }, { 693, 10, -2 }, { 151, 10, -2 }, { 948, 10, -2 }, { 148, 10, -2 }, { -45, 10, -2 }, { -279, 10, -2 }, { -241, 10, -2 }, { -381, 10, -2 }, { 193, 10, -2 }, { -132, 10, -2 }, { -12, 10, -1 }, { -39, 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 { 1075723, 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 { 3137, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 59, 76, 28, 58, 45, 65, 21, 41, 66, 29, 47, 67, 53, 70, 74, 23, 71, 79, 61, 68, 55, 62, 44, 4, 51, 48, 64, 26, 75, 39, 56, 6, 38, 73, 57, 35, 11, 81, 69, 72, 78, 27, 60, 32, 46, 31, 9, 18, 17, 63, 37, 34, 49, 16, 33, 80, 5, 54, 43, 50, 77, 20, 40, 12, 15, 24, 8, 36, 30, 3, 25, 52, 2, 13, 7, 10, 19, 42, 22, 14 } } } } }, 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 { "40", "1 1.51", "10 -0.68", "11 -0.57", "12 -0.77", "13 -0.77", "14 -0.7", "15 -0.73", "16 -0.99", "17 0.28", "18 0.3", "19 0.56", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.27", "26 0.56", "27 0.28", "28 0.28", "29 0.57", "3 -0.56", "30 0.06", "4 -0.56", "41 0.37", "46 0.36", "47 0.36", "48 0.4", "49 0.4", "5 -0.68", "50 0.4", "51 0.4", "52 0.4", "56 0.5", "57 0.5", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.55" } }, { 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 { 104, 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 { "23", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 donor", "1 16 cation", "1 16 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "4 1 12 13 14 anion", "6 3 18 19 20 22 24 rings", "6 4 17 21 23 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }