PC-Compounds ::= { { id { id cid 16758865 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39 }, aid2 { 12, 48, 20, 21, 17, 22, 35, 21, 22, 26, 38, 26, 14, 16, 17, 14, 19, 24, 12, 13, 15, 40, 17, 22, 14, 21, 20, 41, 42, 18, 23, 43, 19, 26, 25, 44, 45, 28, 29, 27, 46, 47, 49, 50, 51, 32, 33, 30, 52, 31, 53, 34, 54, 34, 55, 36, 56, 37, 57, 58, 59, 60, 61, 39, 62, 39, 63, 64, 65, 66, 67 }, order { single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 40, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 9, top 18, bottom 23, below 43, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -22306, 10, -4 }, { -33109, 10, -4 }, { -11511, 10, -4 }, { -39899, 10, -4 }, { -15659, 10, -4 }, { -42527, 10, -4 }, { 27617, 10, -4 }, { 41874, 10, -4 }, { -3093, 10, -4 }, { 553, 10, -3 }, { -30094, 10, -4 }, { -25628, 10, -4 }, { -1849, 10, -3 }, { -5515, 10, -4 }, { -39774, 10, -4 }, { 1054, 10, -3 }, { -13001, 10, -4 }, { 19438, 10, -4 }, { 16941, 10, -4 }, { -44233, 10, -4 }, { -22123, 10, -4 }, { -36971, 10, -4 }, { 17148, 10, -4 }, { 6279, 10, -4 }, { 25567, 10, -4 }, { 31125, 10, -4 }, { 11054, 10, -4 }, { 15189, 10, -4 }, { 25052, 10, -4 }, { 21227, 10, -4 }, { 31088, 10, -4 }, { 1802, 10, -4 }, { 24658, 10, -4 }, { 29177, 10, -4 }, { -5056, 10, -3 }, { 623, 10, -3 }, { 29086, 10, -4 }, { 38, 10, -1 }, { 19871, 10, -4 }, { -35118, 10, -4 }, { -48545, 10, -4 }, { -34861, 10, -4 }, { 8933, 10, -4 }, { -50263, 10, -4 }, { -50392, 10, -4 }, { 12721, 10, -4 }, { -3254, 10, -4 }, { -16152, 10, -4 }, { 32362, 10, -4 }, { 19373, 10, -4 }, { 31756, 10, -4 }, { 8963, 10, -4 }, { 26598, 10, -4 }, { 19703, 10, -4 }, { 37271, 10, -4 }, { -8852, 10, -4 }, { 31974, 10, -4 }, { 33866, 10, -4 }, { -51882, 10, -4 }, { -48039, 10, -4 }, { -59866, 10, -4 }, { -945, 10, -4 }, { 39707, 10, -4 }, { 33967, 10, -4 }, { 46419, 10, -4 }, { 41251, 10, -4 }, { 2332, 10, -3 } }, y { { -2562, 10, -4 }, { 26914, 10, -4 }, { -28307, 10, -4 }, { -26033, 10, -4 }, { 22473, 10, -4 }, { -18961, 10, -4 }, { -21294, 10, -4 }, { -14706, 10, -4 }, { -8365, 10, -4 }, { 12181, 10, -4 }, { 1026, 10, -4 }, { -9093, 10, -4 }, { 8439, 10, -4 }, { 451, 10, -3 }, { 11364, 10, -4 }, { -14253, 10, -4 }, { -16375, 10, -4 }, { -7122, 10, -4 }, { 5561, 10, -4 }, { 20845, 10, -4 }, { 1972, 10, -3 }, { -18449, 10, -4 }, { -15278, 10, -4 }, { 26656, 10, -4 }, { 13339, 10, -4 }, { -1472, 10, -3 }, { 29187, 10, -4 }, { -5174, 10, -4 }, { -26303, 10, -4 }, { -6111, 10, -4 }, { -27239, 10, -4 }, { 30205, 10, -4 }, { 30472, 10, -4 }, { -17144, 10, -4 }, { -35427, 10, -4 }, { 3255, 10, -3 }, { 32816, 10, -4 }, { -29198, 10, -4 }, { 33855, 10, -4 }, { -4221, 10, -4 }, { 6526, 10, -4 }, { 17195, 10, -4 }, { -24472, 10, -4 }, { 28915, 10, -4 }, { 15746, 10, -4 }, { 31951, 10, -4 }, { 31871, 10, -4 }, { 4714, 10, -4 }, { 6847, 10, -4 }, { 18428, 10, -4 }, { 20712, 10, -4 }, { 3406, 10, -4 }, { -34246, 10, -4 }, { 172, 10, -3 }, { -35834, 10, -4 }, { 29241, 10, -4 }, { 29775, 10, -4 }, { -17877, 10, -4 }, { -40811, 10, -4 }, { -42631, 10, -4 }, { -30196, 10, -4 }, { 3335, 10, -3 }, { 3384, 10, -3 }, { -33982, 10, -4 }, { -22837, 10, -4 }, { -36978, 10, -4 }, { 3567, 10, -3 } }, z { { 18666, 10, -4 }, { -15932, 10, -4 }, { 5118, 10, -4 }, { -1249, 10, -4 }, { -29413, 10, -4 }, { 20585, 10, -4 }, { -30614, 10, -4 }, { -13606, 10, -4 }, { -3569, 10, -4 }, { -13458, 10, -4 }, { -4144, 10, -4 }, { 6451, 10, -4 }, { -10233, 10, -4 }, { -8891, 10, -4 }, { 1739, 10, -4 }, { -4581, 10, -4 }, { 2365, 10, -4 }, { -14538, 10, -4 }, { -18386, 10, -4 }, { -9147, 10, -4 }, { -19363, 10, -4 }, { 9696, 10, -4 }, { 9153, 10, -4 }, { -10786, 10, -4 }, { -28045, 10, -4 }, { -19304, 10, -4 }, { 3246, 10, -4 }, { 18487, 10, -4 }, { 12161, 10, -4 }, { 31026, 10, -4 }, { 24702, 10, -4 }, { 13554, 10, -4 }, { 573, 10, -3 }, { 34133, 10, -4 }, { 453, 10, -4 }, { 26572, 10, -4 }, { 18748, 10, -4 }, { -36495, 10, -4 }, { 29169, 10, -4 }, { -12396, 10, -4 }, { 6175, 10, -4 }, { 9633, 10, -4 }, { -8317, 10, -4 }, { -4863, 10, -4 }, { -1664, 10, -3 }, { -17899, 10, -4 }, { -1181, 10, -3 }, { 16761, 10, -4 }, { -33659, 10, -4 }, { -35514, 10, -4 }, { -22882, 10, -4 }, { 16411, 10, -4 }, { 4914, 10, -4 }, { 38394, 10, -4 }, { 27124, 10, -4 }, { 11678, 10, -4 }, { -2245, 10, -4 }, { 43901, 10, -4 }, { -8969, 10, -4 }, { 8293, 10, -4 }, { 2848, 10, -4 }, { 34685, 10, -4 }, { 20772, 10, -4 }, { -45459, 10, -4 }, { -39393, 10, -4 }, { -29521, 10, -4 }, { 39305, 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 "00FFB85100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1317141, 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 { 60959, 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 { "10165383 225 17481446179620157165", "11007060 377 17098659780388279030", "11578080 2 18410294739796290249", "12156800 1 16516545450478476336", "12788726 201 17765723420838395908", "13140716 1 18186793674328652603", "15064986 96 17916283065929505490", "17974551 9 17971442209556375585", "20600515 1 18122045525775177736", "22223350 30 18115853115232315193", "23559900 14 17989219161253091315", "35225 105 16453710263040821698", "469060 322 16449035333163377980", "513532 50 18122061168151947983", "70251023 43 18265071278401650391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74569, 10, -2 }, { 75, 10, -1 }, { 503, 10, -2 }, { 382, 10, -2 }, { 737, 10, -2 }, { 172, 10, -2 }, { 43, 10, -2 }, { -461, 10, -2 }, { -3, 10, -2 }, { -129, 10, -2 }, { -125, 10, -2 }, { -441, 10, -2 }, { -7, 10, -1 }, { 339, 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 { 1638972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3962, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 6, 14, 11, 17, 5, 21, 16, 15, 4, 2, 7, 20, 22, 23, 3, 9, 19, 13, 12, 10, 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 { "49", "1 -0.68", "10 -0.57", "11 0.14", "12 0.4", "13 -0.12", "14 0.21", "16 0.58", "17 0.57", "18 -0.12", "19 -0.04", "2 -0.43", "20 0.28", "21 0.71", "22 0.66", "23 -0.14", "24 0.51", "25 0.14", "26 0.71", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "36 -0.15", "37 -0.15", "38 0.28", "39 -0.15", "4 -0.43", "48 0.4", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "62 0.15", "63 0.15", "67 0.15", "7 -0.43", "8 -0.57", "9 -0.47" } }, { 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 { 82, 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 { "12", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "6 2 11 13 15 20 21 rings", "6 23 28 29 30 31 34 rings", "6 27 32 33 36 37 39 rings", "6 9 10 14 16 18 19 rings", "6 9 11 12 13 14 17 rings" } } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }