PC-Compounds ::= { { id { id cid 10929900 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 40, 41, 41, 42 }, aid2 { 13, 16, 16, 50, 21, 27, 22, 29, 21, 23, 30, 29, 31, 28, 29, 30, 32, 30, 14, 15, 21, 17, 20, 15, 16, 43, 17, 44, 18, 45, 46, 19, 22, 47, 20, 23, 24, 48, 49, 25, 26, 51, 26, 52, 28, 53, 54, 55, 56, 33, 34, 35, 36, 37, 57, 38, 58, 40, 59, 41, 60, 39, 61, 39, 62, 63, 42, 64, 42, 65, 66 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 12, top 15, bottom 16, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 17, bottom 14, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 16, top 22, bottom 19, below 47, 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 }, conformers { { x { { 12898, 10, -4 }, { 14875, 10, -4 }, { 57289, 10, -4 }, { 7248, 10, -4 }, { 55463, 10, -4 }, { -19648, 10, -4 }, { 14365, 10, -4 }, { -19783, 10, -4 }, { 4543, 10, -4 }, { -37917, 10, -4 }, { -3508, 10, -3 }, { 39181, 10, -4 }, { 13545, 10, -4 }, { 26896, 10, -4 }, { 33619, 10, -4 }, { 14193, 10, -4 }, { 27413, 10, -4 }, { 1042, 10, -4 }, { -2519, 10, -4 }, { 4082, 10, -4 }, { 5106, 10, -3 }, { 1278, 10, -4 }, { -12283, 10, -4 }, { 1187, 10, -4 }, { -15149, 10, -4 }, { -8383, 10, -4 }, { 69784, 10, -4 }, { -11418, 10, -4 }, { 8326, 10, -4 }, { -31369, 10, -4 }, { 15938, 10, -4 }, { -49782, 10, -4 }, { 27573, 10, -4 }, { 5869, 10, -4 }, { -49596, 10, -4 }, { -61814, 10, -4 }, { 29138, 10, -4 }, { 7435, 10, -4 }, { 1907, 10, -3 }, { -61441, 10, -4 }, { -73659, 10, -4 }, { -73471, 10, -4 }, { 27981, 10, -4 }, { 39179, 10, -4 }, { 32928, 10, -4 }, { 28095, 10, -4 }, { -7068, 10, -4 }, { -8836, 10, -4 }, { 692, 10, -3 }, { 5874, 10, -4 }, { 6314, 10, -4 }, { -22765, 10, -4 }, { 77004, 10, -4 }, { 68338, 10, -4 }, { 7362, 10, -3 }, { -5805, 10, -4 }, { 35452, 10, -4 }, { -3214, 10, -4 }, { -40254, 10, -4 }, { -62023, 10, -4 }, { 38196, 10, -4 }, { -403, 10, -4 }, { 20289, 10, -4 }, { -61295, 10, -4 }, { -83027, 10, -4 }, { -82694, 10, -4 } }, y { { -33858, 10, -4 }, { -19765, 10, -4 }, { -221, 10, -2 }, { 9109, 10, -4 }, { -4687, 10, -4 }, { 1548, 10, -4 }, { 27871, 10, -4 }, { -17628, 10, -4 }, { 29069, 10, -4 }, { 7773, 10, -4 }, { -14729, 10, -4 }, { -21224, 10, -4 }, { -33793, 10, -4 }, { -13955, 10, -4 }, { -20469, 10, -4 }, { -20097, 10, -4 }, { -32866, 10, -4 }, { -12801, 10, -4 }, { -15573, 10, -4 }, { -26106, 10, -4 }, { -15001, 10, -4 }, { 2125, 10, -4 }, { -8207, 10, -4 }, { -28693, 10, -4 }, { -10945, 10, -4 }, { -21123, 10, -4 }, { -16798, 10, -4 }, { -23961, 10, -4 }, { 22706, 10, -4 }, { -3053, 10, -4 }, { 41748, 10, -4 }, { 4189, 10, -4 }, { 47274, 10, -4 }, { 50076, 10, -4 }, { 659, 10, -4 }, { 4135, 10, -4 }, { 61127, 10, -4 }, { 63929, 10, -4 }, { 69453, 10, -4 }, { -2926, 10, -4 }, { 55, 10, -3 }, { -2981, 10, -4 }, { -3347, 10, -4 }, { -14531, 10, -4 }, { -41737, 10, -4 }, { -32717, 10, -4 }, { -17368, 10, -4 }, { 5915, 10, -4 }, { 386, 10, -3 }, { -20339, 10, -4 }, { -36792, 10, -4 }, { -5079, 10, -4 }, { -16524, 10, -4 }, { -6809, 10, -4 }, { -23397, 10, -4 }, { -32208, 10, -4 }, { 40837, 10, -4 }, { 4583, 10, -3 }, { 684, 10, -4 }, { 6879, 10, -4 }, { 65429, 10, -4 }, { 70414, 10, -4 }, { 80239, 10, -4 }, { -5676, 10, -4 }, { 508, 10, -4 }, { -5772, 10, -4 } }, z { { 8857, 10, -4 }, { 27442, 10, -4 }, { 22414, 10, -4 }, { 1842, 10, -4 }, { 7549, 10, -4 }, { -6451, 10, -4 }, { -8083, 10, -4 }, { -52955, 10, -4 }, { 13053, 10, -4 }, { 5457, 10, -4 }, { -41, 10, -4 }, { 9148, 10, -4 }, { -5207, 10, -4 }, { 7506, 10, -4 }, { -4061, 10, -4 }, { 13136, 10, -4 }, { -9847, 10, -4 }, { 8956, 10, -4 }, { -5619, 10, -4 }, { -12317, 10, -4 }, { 12534, 10, -4 }, { 12559, 10, -4 }, { -1247, 10, -3 }, { -25789, 10, -4 }, { -25852, 10, -4 }, { -32518, 10, -4 }, { 26975, 10, -4 }, { -46457, 10, -4 }, { 3297, 10, -4 }, { -27, 10, -3 }, { -7613, 10, -4 }, { 11906, 10, -4 }, { -2258, 10, -4 }, { -12497, 10, -4 }, { 254, 10, -2 }, { 4848, 10, -4 }, { -1783, 10, -4 }, { -12023, 10, -4 }, { -6666, 10, -4 }, { 31835, 10, -4 }, { 11284, 10, -4 }, { 24778, 10, -4 }, { 9209, 10, -4 }, { -11174, 10, -4 }, { -6502, 10, -4 }, { -20783, 10, -4 }, { 14832, 10, -4 }, { 14351, 10, -4 }, { 21801, 10, -4 }, { 31047, 10, -4 }, { -30937, 10, -4 }, { -30944, 10, -4 }, { 18759, 10, -4 }, { 312, 10, -2 }, { 34801, 10, -4 }, { -51169, 10, -4 }, { 1556, 10, -4 }, { -16684, 10, -4 }, { 30948, 10, -4 }, { -5663, 10, -4 }, { 2387, 10, -4 }, { -15825, 10, -4 }, { -6297, 10, -4 }, { 42341, 10, -4 }, { 579, 10, -3 }, { 29789, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A6C6EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1617805, 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 { 46283, 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 { "11049842 53 17274560796453545269", "11445158 3 18412823599381158621", "11607047 403 17467657209150095883", "12058002 1 17628113076849826539", "12660671 118 18268732609124869333", "12741549 16 17458622263857755732", "13636023 51 16878238557298220094", "15324884 4 16906915719343751902", "18365409 1 16916486147914362295", "19319366 153 18124044682902320641", "21716022 299 15047840705759446125", "23559900 14 16154294809521114619", "25019877 29 17060053696930217510", "57527306 92 18269576991199786902", "6609424 69 18339083666321214404", "9896288 288 17613426754219510330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78982, 10, -2 }, { 1269, 10, -2 }, { 833, 10, -2 }, { 387, 10, -2 }, { 177, 10, -1 }, { 2186, 10, -2 }, { 433, 10, -2 }, { -297, 10, -2 }, { -1607, 10, -2 }, { -1411, 10, -2 }, { 437, 10, -2 }, { 241, 10, -2 }, { -45, 10, -1 }, { -427, 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 { 1739011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4161, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 11, 16, 30, 3, 12, 37, 34, 17, 33, 22, 39, 32, 27, 2, 7, 26, 19, 24, 31, 21, 10, 14, 6, 36, 20, 35, 23, 40, 25, 29, 4, 13, 28, 18, 41, 9, 5, 15, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "58", "1 -0.26", "10 -0.23", "11 -0.57", "12 -0.36", "13 -0.49", "14 -0.05", "15 -0.05", "16 0.65", "17 0.46", "18 0.14", "19 -0.14", "2 -0.68", "20 0.1", "21 0.78", "22 0.28", "23 0.08", "24 -0.15", "25 -0.15", "26 0.09", "27 0.28", "28 0.42", "29 0.87", "3 -0.43", "30 0.87", "31 0.08", "32 0.08", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.43", "40 -0.15", "41 -0.15", "42 -0.15", "43 0.1", "44 0.1", "5 -0.57", "50 0.4", "51 0.15", "52 0.15", "56 0.06", "57 0.15", "58 0.15", "59 0.15", "6 -0.23", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.23", "8 -0.57", "9 -0.57" } }, { 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 { 128, 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 2 donor", "1 5 acceptor", "1 8 acceptor", "6 1 13 16 18 19 20 rings", "6 19 20 23 24 25 26 rings", "6 31 33 34 37 38 39 rings", "6 32 35 36 40 41 42 rings", "7 1 12 13 14 15 16 17 rings" } } }, count { heavy-atom 42, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }