PC-Compounds ::= { { id { id cid 60190373 }, 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 }, element { f, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 39, 39, 39 }, aid2 { 38, 20, 56, 21, 26, 35, 32, 39, 11, 12, 18, 13, 16, 21, 15, 19, 49, 21, 29, 55, 11, 12, 13, 14, 40, 41, 42, 43, 44, 45, 15, 17, 16, 20, 46, 19, 22, 23, 47, 48, 24, 50, 51, 25, 52, 27, 28, 26, 53, 26, 54, 30, 57, 31, 58, 33, 34, 32, 59, 32, 60, 36, 61, 37, 62, 63, 64, 65, 38, 66, 38, 67, 68, 69, 70 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 20, bottom 15, below 46, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 81105, 10, -4 }, { 32936, 10, -4 }, { 30051, 10, -4 }, { -3011, 10, -3 }, { -79213, 10, -4 }, { -17486, 10, -4 }, { 21576, 10, -4 }, { 8537, 10, -4 }, { 43776, 10, -4 }, { -2234, 10, -4 }, { -2904, 10, -4 }, { -16124, 10, -4 }, { 8558, 10, -4 }, { -1586, 10, -4 }, { 10297, 10, -4 }, { 23096, 10, -4 }, { -1103, 10, -3 }, { -2267, 10, -3 }, { -4352, 10, -4 }, { 27026, 10, -4 }, { 31791, 10, -4 }, { -24469, 10, -4 }, { -37722, 10, -4 }, { -1047, 10, -3 }, { -30697, 10, -4 }, { -23786, 10, -4 }, { -44376, 10, -4 }, { -45013, 10, -4 }, { 53316, 10, -4 }, { -58319, 10, -4 }, { -58956, 10, -4 }, { -65608, 10, -4 }, { 64848, 10, -4 }, { 51173, 10, -4 }, { -22489, 10, -4 }, { 74238, 10, -4 }, { 60563, 10, -4 }, { 72095, 10, -4 }, { -8537, 10, -3 }, { 256, 10, -3 }, { 141, 10, -4 }, { -23753, 10, -4 }, { -15915, 10, -4 }, { 888, 10, -3 }, { 6581, 10, -4 }, { 30759, 10, -4 }, { -19563, 10, -4 }, { -18658, 10, -4 }, { 15613, 10, -4 }, { 34468, 10, -4 }, { 18428, 10, -4 }, { -30161, 10, -4 }, { -4553, 10, -4 }, { -4107, 10, -3 }, { 45983, 10, -4 }, { 35404, 10, -4 }, { -38808, 10, -4 }, { -39943, 10, -4 }, { -62842, 10, -4 }, { -64581, 10, -4 }, { 66637, 10, -4 }, { 42304, 10, -4 }, { -29049, 10, -4 }, { -19405, 10, -4 }, { -1402, 10, -3 }, { 83216, 10, -4 }, { 58878, 10, -4 }, { -96202, 10, -4 }, { -8294, 10, -3 }, { -82993, 10, -4 } }, y { { 28552, 10, -4 }, { -33098, 10, -4 }, { 22458, 10, -4 }, { -55175, 10, -4 }, { 26592, 10, -4 }, { 12933, 10, -4 }, { 881, 10, -4 }, { -32174, 10, -4 }, { 4912, 10, -4 }, { 2398, 10, -4 }, { 12003, 10, -4 }, { 8153, 10, -4 }, { 5732, 10, -4 }, { -1268, 10, -3 }, { -19331, 10, -4 }, { -13877, 10, -4 }, { -21606, 10, -4 }, { 257, 10, -2 }, { -33856, 10, -4 }, { -20576, 10, -4 }, { 10408, 10, -4 }, { -20874, 10, -4 }, { 25939, 10, -4 }, { -45275, 10, -4 }, { -32228, 10, -4 }, { -44241, 10, -4 }, { 32127, 10, -4 }, { 1997, 10, -3 }, { 10954, 10, -4 }, { 3235, 10, -3 }, { 20192, 10, -4 }, { 26383, 10, -4 }, { 3987, 10, -4 }, { 23867, 10, -4 }, { -67186, 10, -4 }, { 9933, 10, -4 }, { 29814, 10, -4 }, { 22847, 10, -4 }, { 33089, 10, -4 }, { 21424, 10, -4 }, { 7807, 10, -4 }, { 986, 10, -4 }, { 16219, 10, -4 }, { 1648, 10, -3 }, { 67, 10, -3 }, { -15797, 10, -4 }, { 28315, 10, -4 }, { 33675, 10, -4 }, { -39392, 10, -4 }, { -14576, 10, -4 }, { -22108, 10, -4 }, { -1167, 10, -3 }, { -54318, 10, -4 }, { -31564, 10, -4 }, { -4609, 10, -4 }, { -37164, 10, -4 }, { 36789, 10, -4 }, { 15112, 10, -4 }, { 37318, 10, -4 }, { 15523, 10, -4 }, { -6082, 10, -4 }, { 29667, 10, -4 }, { -74826, 10, -4 }, { -70828, 10, -4 }, { -66041, 10, -4 }, { 4511, 10, -4 }, { 39846, 10, -4 }, { 32311, 10, -4 }, { 43766, 10, -4 }, { 28049, 10, -4 } }, z { { -2569, 10, -3 }, { 23284, 10, -4 }, { 14385, 10, -4 }, { -15845, 10, -4 }, { -3191, 10, -4 }, { -723, 10, -4 }, { 1489, 10, -3 }, { 3271, 10, -4 }, { 7832, 10, -4 }, { 9568, 10, -4 }, { -2596, 10, -4 }, { 13154, 10, -4 }, { 19984, 10, -4 }, { 5701, 10, -4 }, { 76, 10, -2 }, { 13058, 10, -4 }, { 48, 10, -4 }, { -4389, 10, -4 }, { -1345, 10, -4 }, { 26213, 10, -4 }, { 12408, 10, -4 }, { -4176, 10, -4 }, { -4076, 10, -4 }, { -6664, 10, -4 }, { -9508, 10, -4 }, { -10721, 10, -4 }, { 6508, 10, -4 }, { -14362, 10, -4 }, { -732, 10, -4 }, { 6803, 10, -4 }, { -14066, 10, -4 }, { -3484, 10, -4 }, { -4343, 10, -4 }, { -555, 10, -3 }, { -16831, 10, -4 }, { -1277, 10, -3 }, { -13978, 10, -4 }, { -17588, 10, -4 }, { 7922, 10, -4 }, { -1169, 10, -4 }, { -12246, 10, -4 }, { 16335, 10, -4 }, { 20604, 10, -4 }, { 22038, 10, -4 }, { 29511, 10, -4 }, { 5468, 10, -4 }, { -14599, 10, -4 }, { 2009, 10, -4 }, { 3394, 10, -4 }, { 31561, 10, -4 }, { 32828, 10, -4 }, { -3386, 10, -4 }, { -7359, 10, -4 }, { -12703, 10, -4 }, { 10576, 10, -4 }, { 31765, 10, -4 }, { 14595, 10, -4 }, { -22657, 10, -4 }, { 15318, 10, -4 }, { -22104, 10, -4 }, { -66, 10, -3 }, { -3317, 10, -4 }, { -21134, 10, -4 }, { -6972, 10, -4 }, { -23683, 10, -4 }, { -15586, 10, -4 }, { -17784, 10, -4 }, { 6526, 10, -4 }, { 8193, 10, -4 }, { 17352, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03966EA500000001" }, { 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 { 1347521, 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 { 76308, 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 { 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double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1653251, 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 { 4094, 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 { 1, 21, 47, 62, 30, 18, 86, 43, 66, 64, 67, 37, 13, 60, 15, 85, 56, 71, 14, 83, 54, 78, 57, 51, 74, 10, 42, 80, 7, 44, 20, 70, 81, 19, 55, 34, 35, 48, 31, 65, 23, 59, 75, 87, 5, 76, 8, 52, 26, 49, 36, 69, 45, 82, 50, 73, 11, 28, 27, 77, 84, 58, 61, 17, 41, 9, 4, 63, 3, 32, 39, 22, 46, 29, 72, 68, 79, 53, 24, 40, 33, 12, 6, 25, 38, 16, 2 } } } } }, 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 { "52", "1 -0.19", "10 0.16", "11 0.21", "12 0.21", "13 0.3", "14 -0.16", "15 -0.33", "16 0.48", "18 0.41", "19 -0.15", "2 -0.68", "20 0.28", "21 0.69", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 0.28", "36 -0.15", "37 -0.15", "38 0.19", "39 0.28", "4 -0.36", "49 0.27", "5 -0.36", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.69", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.66", "8 0.03", "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 { 92, 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 { "15", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 cation", "1 8 donor", "1 9 donor", "4 6 10 11 12 rings", "5 8 14 15 17 19 rings", "6 17 19 22 24 25 26 rings", "6 23 27 28 30 31 32 rings", "6 29 33 34 36 37 38 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 39, 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 2 } } }