PC-Compound ::= { id { id cid 445675 }, 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 { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 15, 16, 17, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33, 33, 35, 35, 36, 37, 37, 38, 38, 38 }, aid2 { 5, 12, 13, 14, 10, 12, 16, 18, 28, 29, 30, 31, 31, 24, 54, 25, 55, 26, 56, 27, 57, 32, 33, 59, 65, 34, 66, 36, 39, 29, 34, 35, 23, 36, 53, 34, 39, 60, 24, 31, 40, 26, 41, 27, 28, 42, 30, 43, 29, 44, 32, 45, 46, 33, 47, 48, 49, 50, 51, 52, 37, 58, 38, 39, 61, 62, 63, 64 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 23, above 21, top 31, bottom 24, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 26, bottom 23, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 7, top 27, bottom 28, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 8, top 24, bottom 30, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 9, top 29, bottom 25, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 3, top 25, bottom 32, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 3, top 20, bottom 27, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 26, bottom 33, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 4, top 23, bottom 5, below 48, 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 { { -35504, 10, -4 }, { -15007, 10, -4 }, { 14515, 10, -4 }, { -33971, 10, -4 }, { -24738, 10, -4 }, { 3582, 10, -4 }, { 29375, 10, -4 }, { -2271, 10, -4 }, { 4931, 10, -3 }, { -458, 10, -3 }, { -43014, 10, -4 }, { -27746, 10, -4 }, { -4632, 10, -3 }, { -41441, 10, -4 }, { 47274, 10, -4 }, { -8665, 10, -4 }, { -2522, 10, -3 }, { -18213, 10, -4 }, { 34544, 10, -4 }, { 30188, 10, -4 }, { -11478, 10, -4 }, { 40926, 10, -4 }, { -16901, 10, -4 }, { -6112, 10, -4 }, { 27687, 10, -4 }, { -12257, 10, -4 }, { 36322, 10, -4 }, { 13638, 10, -4 }, { 2835, 10, -3 }, { -24526, 10, -4 }, { -28698, 10, -4 }, { 8441, 10, -4 }, { -3181, 10, -3 }, { 39977, 10, -4 }, { 22348, 10, -4 }, { -16141, 10, -4 }, { 23367, 10, -4 }, { -8578, 10, -4 }, { 3335, 10, -3 }, { -20621, 10, -4 }, { -845, 10, -4 }, { 29864, 10, -4 }, { -14992, 10, -4 }, { 37208, 10, -4 }, { 644, 10, -3 }, { 30877, 10, -4 }, { -21597, 10, -4 }, { -36717, 10, -4 }, { 8075, 10, -4 }, { 14741, 10, -4 }, { -35494, 10, -4 }, { -25317, 10, -4 }, { -4281, 10, -4 }, { -951, 10, -4 }, { 23329, 10, -4 }, { -189, 10, -4 }, { 53938, 10, -4 }, { 1495, 10, -3 }, { -47514, 10, -4 }, { 47897, 10, -4 }, { 17057, 10, -4 }, { 2199, 10, -4 }, { -11045, 10, -4 }, { -11379, 10, -4 }, { -5461, 10, -3 }, { -6562, 10, -4 } }, y { { 1068, 10, -3 }, { 25186, 10, -4 }, { 11331, 10, -4 }, { -18145, 10, -4 }, { 1728, 10, -4 }, { -18129, 10, -4 }, { 35035, 10, -4 }, { -36403, 10, -4 }, { 20003, 10, -4 }, { 19857, 10, -4 }, { -37112, 10, -4 }, { 15433, 10, -4 }, { 23, 10, -4 }, { 21915, 10, -4 }, { -11898, 10, -4 }, { 20103, 10, -4 }, { 11379, 10, -4 }, { 39836, 10, -4 }, { -40503, 10, -4 }, { -5062, 10, -4 }, { 6631, 10, -4 }, { -26126, 10, -4 }, { -6364, 10, -4 }, { -15644, 10, -4 }, { 30827, 10, -4 }, { -29002, 10, -4 }, { 18721, 10, -4 }, { 25131, 10, -4 }, { 7557, 10, -4 }, { -26864, 10, -4 }, { -5171, 10, -4 }, { 25435, 10, -4 }, { -39947, 10, -4 }, { -14125, 10, -4 }, { -8361, 10, -4 }, { 14394, 10, -4 }, { -1984, 10, -3 }, { 27341, 10, -4 }, { -29849, 10, -4 }, { -10792, 10, -4 }, { -10972, 10, -4 }, { 3936, 10, -3 }, { -34807, 10, -4 }, { 17279, 10, -4 }, { 30015, 10, -4 }, { 655, 10, -3 }, { -22453, 10, -4 }, { 541, 10, -4 }, { 35802, 10, -4 }, { 19778, 10, -4 }, { -44526, 10, -4 }, { -47043, 10, -4 }, { 10416, 10, -4 }, { -22264, 10, -4 }, { 42503, 10, -4 }, { -31622, 10, -4 }, { 11583, 10, -4 }, { -1207, 10, -4 }, { -45555, 10, -4 }, { -32787, 10, -4 }, { -22079, 10, -4 }, { 25498, 10, -4 }, { 32098, 10, -4 }, { 34033, 10, -4 }, { 3358, 10, -4 }, { 10581, 10, -4 } }, z { { -10356, 10, -4 }, { -25689, 10, -4 }, { 4261, 10, -4 }, { 6624, 10, -4 }, { -2335, 10, -4 }, { 23767, 10, -4 }, { 15043, 10, -4 }, { 2283, 10, -4 }, { 4068, 10, -4 }, { -14527, 10, -4 }, { -10808, 10, -4 }, { -23718, 10, -4 }, { -15942, 10, -4 }, { -2361, 10, -4 }, { 12993, 10, -4 }, { -39676, 10, -4 }, { 40631, 10, -4 }, { -25138, 10, -4 }, { -20832, 10, -4 }, { -1403, 10, -4 }, { 22449, 10, -4 }, { -3863, 10, -4 }, { 19203, 10, -4 }, { 13565, 10, -4 }, { 1508, 10, -4 }, { 9264, 10, -4 }, { -1342, 10, -4 }, { 84, 10, -4 }, { 518, 10, -3 }, { 321, 10, -4 }, { 9504, 10, -4 }, { -14227, 10, -4 }, { -2632, 10, -4 }, { 3308, 10, -4 }, { -12396, 10, -4 }, { 32928, 10, -4 }, { -19128, 10, -4 }, { 34247, 10, -4 }, { -14858, 10, -4 }, { 28548, 10, -4 }, { 5193, 10, -4 }, { -4976, 10, -4 }, { 18158, 10, -4 }, { -12178, 10, -4 }, { 6739, 10, -4 }, { 15805, 10, -4 }, { -9301, 10, -4 }, { 14317, 10, -4 }, { -17754, 10, -4 }, { -21132, 10, -4 }, { 6609, 10, -4 }, { -785, 10, -3 }, { 16366, 10, -4 }, { 3131, 10, -3 }, { 16542, 10, -4 }, { -5922, 10, -4 }, { 2577, 10, -4 }, { -15663, 10, -4 }, { -1254, 10, -3 }, { -652, 10, -4 }, { -27641, 10, -4 }, { 33928, 10, -4 }, { 43779, 10, -4 }, { 26064, 10, -4 }, { -19988, 10, -4 }, { -40739, 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 "0006CCEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 519884, 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 { 121878, 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 { "10032420 55 16910331274415417161", "11285246 1 17045990716047785694", "12156800 1 17031565406420439963", "14251757 17 18191291698423983940", "15210252 30 14437525698078550589", "15219462 58 17632577162825059352", "17974551 9 17344645729287208898", "20764821 26 18186803590817321676", "21987440 362 16307908420287456508", "3380486 145 18260559947648472568", "3493558 16 18343587360806564927", "46939830 39 14089303454964773125", "57527452 28 17403187387424775180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69558, 10, -2 }, { 815, 10, -2 }, { 569, 10, -2 }, { 35, 10, -1 }, { 296, 10, -2 }, { 236, 10, -2 }, { -93, 10, -2 }, { 299, 10, -2 }, { 11, 10, -1 }, { 3, 10, -1 }, { 198, 10, -2 }, { -263, 10, -2 }, { -307, 10, -2 }, { 185, 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 { 1416354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4039, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 100, 125, 2, 112, 53, 15, 46, 27, 92, 126, 94, 84, 79, 130, 105, 121, 118, 131, 76, 70, 3, 99, 110, 17, 22, 111, 63, 133, 44, 106, 119, 90, 28, 117, 89, 14, 123, 136, 96, 66, 54, 135, 83, 23, 45, 67, 137, 72, 35, 128, 20, 9, 114, 69, 127, 98, 120, 93, 36, 4, 11, 51, 13, 122, 104, 33, 97, 61, 75, 58, 116, 107, 42, 86, 113, 37, 91, 10, 47, 32, 25, 19, 43, 39, 74, 78, 40, 73, 85, 115, 80, 31, 65, 103, 64, 52, 132, 134, 24, 68, 138, 38, 108, 87, 55, 7, 41, 18, 29, 21, 60, 48, 59, 57, 49, 124, 16, 50, 12, 62, 71, 88, 101, 109, 102, 82, 77, 30, 56, 129, 34, 8, 95, 81, 26, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "50", "1 1.51", "10 -0.55", "11 -0.68", "12 -0.54", "13 -0.77", "14 -0.7", "15 -0.57", "16 -0.77", "17 -0.57", "18 -0.7", "19 -0.57", "2 1.51", "20 -0.47", "21 -0.73", "22 -0.49", "23 0.3", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.58", "3 -0.56", "30 0.28", "31 0.56", "32 0.28", "33 0.28", "34 0.69", "35 -0.04", "36 0.57", "37 -0.14", "38 0.06", "39 0.62", "4 -0.56", "5 -0.55", "53 0.37", "54 0.4", "55 0.4", "56 0.4", "57 0.4", "58 0.15", "59 0.4", "6 -0.68", "60 0.37", "61 0.15", "65 0.5", "66 0.5", "7 -0.68", "8 -0.68", "9 -0.68" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 132, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "24", "1 11 acceptor", "1 11 donor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 19 acceptor", "1 21 donor", "1 22 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 3 25 27 28 29 rings", "6 20 22 34 35 37 39 rings", "6 4 23 24 26 30 31 rings" } } }, count { heavy-atom 39, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }