PC-Compounds ::= { { id { id cid 67927897 }, 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 }, element { s, o, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 25, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 12, 24, 6, 8, 9, 7, 14, 19, 18, 24, 51, 7, 10, 30, 31, 32, 11, 13, 12, 17, 33, 34, 35, 20, 23, 16, 36, 27, 38, 39, 18, 21, 25, 37, 22, 24, 26, 40, 41, 42, 43, 44, 45, 22, 46, 29, 47, 48, 49, 28, 50, 52, 53, 54, 28, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 18, top 21, bottom 25, below 37, 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 }, conformers { { x { { -24759, 10, -4 }, { 37184, 10, -4 }, { -17388, 10, -4 }, { -9295, 10, -4 }, { 33146, 10, -4 }, { -13651, 10, -4 }, { -12705, 10, -4 }, { -6892, 10, -4 }, { -31222, 10, -4 }, { -597, 10, -4 }, { -9057, 10, -4 }, { -35797, 10, -4 }, { 6029, 10, -4 }, { -20939, 10, -4 }, { 53924, 10, -4 }, { 16344, 10, -4 }, { -40982, 10, -4 }, { 45971, 10, -4 }, { -4156, 10, -4 }, { 137, 10, -3 }, { 57797, 10, -4 }, { 1402, 10, -3 }, { -49524, 10, -4 }, { 29536, 10, -4 }, { 46301, 10, -4 }, { -54609, 10, -4 }, { -17371, 10, -4 }, { -58886, 10, -4 }, { 66209, 10, -4 }, { -21147, 10, -4 }, { -5253, 10, -4 }, { -21904, 10, -4 }, { 8234, 10, -4 }, { 1482, 10, -4 }, { -1764, 10, -4 }, { 8097, 10, -4 }, { 63205, 10, -4 }, { -24605, 10, -4 }, { -29244, 10, -4 }, { -38478, 10, -4 }, { 43842, 10, -4 }, { 51858, 10, -4 }, { 4163, 10, -4 }, { -11828, 10, -4 }, { 77, 10, -4 }, { -261, 10, -4 }, { 4881, 10, -3 }, { 63514, 10, -4 }, { 21886, 10, -4 }, { -53074, 10, -4 }, { 26709, 10, -4 }, { 52612, 10, -4 }, { 43363, 10, -4 }, { 37273, 10, -4 }, { -61839, 10, -4 }, { -15842, 10, -4 }, { -8413, 10, -4 }, { -25588, 10, -4 }, { -69462, 10, -4 }, { 75059, 10, -4 }, { 60532, 10, -4 }, { 69604, 10, -4 } }, y { { 32365, 10, -4 }, { 18178, 10, -4 }, { 2271, 10, -4 }, { -33426, 10, -4 }, { -1445, 10, -4 }, { -11593, 10, -4 }, { -19401, 10, -4 }, { 1142, 10, -3 }, { 5295, 10, -4 }, { -11505, 10, -4 }, { 25329, 10, -4 }, { 18597, 10, -4 }, { 7101, 10, -4 }, { -40893, 10, -4 }, { -10747, 10, -4 }, { 16121, 10, -4 }, { -4735, 10, -4 }, { -7595, 10, -4 }, { -3939, 10, -3 }, { 34362, 10, -4 }, { 1744, 10, -4 }, { 29765, 10, -4 }, { 21548, 10, -4 }, { 11204, 10, -4 }, { -20608, 10, -4 }, { -1742, 10, -4 }, { -55379, 10, -4 }, { 1141, 10, -3 }, { 11749, 10, -4 }, { -15925, 10, -4 }, { -14913, 10, -4 }, { -18655, 10, -4 }, { -15256, 10, -4 }, { -2468, 10, -4 }, { -19179, 10, -4 }, { -3122, 10, -4 }, { -15713, 10, -4 }, { -36641, 10, -4 }, { -40534, 10, -4 }, { -15261, 10, -4 }, { -16927, 10, -4 }, { -1383, 10, -4 }, { -33448, 10, -4 }, { -40075, 10, -4 }, { -49335, 10, -4 }, { 45105, 10, -4 }, { 6788, 10, -4 }, { -1403, 10, -4 }, { 36986, 10, -4 }, { 31808, 10, -4 }, { -6731, 10, -4 }, { -23893, 10, -4 }, { -29523, 10, -4 }, { -16122, 10, -4 }, { -973, 10, -3 }, { -61201, 10, -4 }, { -56173, 10, -4 }, { -60173, 10, -4 }, { 13786, 10, -4 }, { 6944, 10, -4 }, { 16416, 10, -4 }, { 19755, 10, -4 } }, z { { 5769, 10, -4 }, { -16468, 10, -4 }, { 3218, 10, -4 }, { -4748, 10, -4 }, { -4793, 10, -4 }, { 6307, 10, -4 }, { -6861, 10, -4 }, { 544, 10, -4 }, { 2503, 10, -4 }, { 14229, 10, -4 }, { 1145, 10, -4 }, { 3299, 10, -4 }, { -3168, 10, -4 }, { 38, 10, -4 }, { 54, 10, -2 }, { -5921, 10, -4 }, { 616, 10, -4 }, { -736, 10, -3 }, { -1709, 10, -3 }, { -1587, 10, -4 }, { 13548, 10, -4 }, { -5097, 10, -4 }, { 2511, 10, -4 }, { -9573, 10, -4 }, { 14321, 10, -4 }, { -21, 10, -3 }, { 2906, 10, -4 }, { 772, 10, -4 }, { 5751, 10, -4 }, { 13031, 10, -4 }, { -1347, 10, -3 }, { -12784, 10, -4 }, { 8994, 10, -4 }, { 20064, 10, -4 }, { 22054, 10, -4 }, { -5861, 10, -4 }, { 2265, 10, -4 }, { 9436, 10, -4 }, { -7128, 10, -4 }, { -99, 10, -4 }, { -12708, 10, -4 }, { -1418, 10, -3 }, { -21064, 10, -4 }, { -24889, 10, -4 }, { -15371, 10, -4 }, { -995, 10, -4 }, { 17302, 10, -4 }, { 22369, 10, -4 }, { -7106, 10, -4 }, { 3246, 10, -4 }, { 968, 10, -4 }, { 22652, 10, -4 }, { 8682, 10, -4 }, { 18594, 10, -4 }, { -1582, 10, -4 }, { -6233, 10, -4 }, { 916, 10, -3 }, { 8344, 10, -4 }, { 168, 10, -4 }, { 1467, 10, -4 }, { -2335, 10, -4 }, { 12405, 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 "040C7F5900000022" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1041069, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45701, 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 { "10939801 23 18410011070381058376", "1100329 8 18409447028835887939", "11578080 2 16841641446254782225", "12788726 201 18271542921900803160", "12839892 36 18194678164072484185", "13140716 1 18196370540264434840", "1361 2 18266181638626101842", "14394314 77 18336828585010551249", "14705955 166 17488734567981667784", "14725015 67 17979641135011702526", "14790565 3 18267583498723550929", "15131766 46 15432036671821962454", "15403338 16 17096923564441615082", "16719943 64 18411420605110961119", "16728300 4 17679286490915412987", "18681886 176 18411408528021608289", "19319366 153 17821725010090877154", "19591789 44 18339087111533273001", "20028762 73 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567, 10, -2 }, { 116, 10, -2 }, { 1104, 10, -2 }, { 756, 10, -2 }, { 7, 10, -2 }, { -34, 10, -1 }, { -293, 10, -2 }, { -381, 10, -2 }, { 71, 10, -2 }, { 117, 10, -2 }, { 41, 10, -2 }, { -121, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1199338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3341, 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 { 34, 77, 73, 38, 19, 87, 62, 11, 51, 7, 67, 61, 20, 76, 41, 58, 80, 8, 84, 59, 18, 70, 37, 75, 82, 54, 86, 22, 53, 6, 43, 74, 52, 12, 81, 79, 55, 68, 17, 85, 46, 60, 33, 78, 45, 57, 49, 5, 66, 40, 31, 39, 65, 14, 28, 56, 13, 24, 72, 26, 63, 10, 69, 21, 48, 9, 23, 36, 30, 64, 4, 15, 25, 71, 29, 1, 44, 3, 47, 35, 2, 42, 32, 50, 83, 16, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.2", "11 0.1", "12 0.1", "13 -0.15", "14 0.27", "16 0.09", "17 -0.15", "18 0.3", "19 0.27", "2 -0.57", "20 -0.15", "22 -0.15", "23 -0.15", "24 0.54", "26 -0.15", "28 -0.15", "3 -0.57", "36 0.15", "4 -0.81", "40 0.15", "46 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.37", "55 0.15", "59 0.15", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 94, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 25 hydrophobe", "1 29 hydrophobe", "1 3 cation", "1 4 cation", "1 5 donor", "6 1 3 8 9 11 12 rings", "6 8 11 13 16 20 22 rings", "6 9 12 17 23 26 28 rings" } } }, count { heavy-atom 29, 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 } } }