PC-Compounds ::= { { id { id cid 54728290 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 21, 21, 21 }, aid2 { 8, 12, 11, 12, 17, 21, 13, 30, 18, 9, 18, 24, 9, 12, 9, 13, 11, 14, 15, 22, 23, 16, 17, 25, 19, 26, 18, 27, 20, 20, 28, 29, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -22397, 10, -4 }, { 6671, 10, -4 }, { 58439, 10, -4 }, { -53192, 10, -4 }, { -57294, 10, -4 }, { -36134, 10, -4 }, { -14666, 10, -4 }, { -34371, 10, -4 }, { -28355, 10, -4 }, { 29291, 10, -4 }, { 14315, 10, -4 }, { -1039, 10, -3 }, { -48358, 10, -4 }, { 37015, 10, -4 }, { 35459, 10, -4 }, { -55989, 10, -4 }, { 50907, 10, -4 }, { -49963, 10, -4 }, { 4935, 10, -3 }, { 57075, 10, -4 }, { 72586, 10, -4 }, { 10129, 10, -4 }, { 11675, 10, -4 }, { -31448, 10, -4 }, { 32278, 10, -4 }, { 29566, 10, -4 }, { -66788, 10, -4 }, { 54143, 10, -4 }, { 67805, 10, -4 }, { -6288, 10, -3 }, { 76993, 10, -4 }, { 76618, 10, -4 }, { 75474, 10, -4 } }, y { { 19958, 10, -4 }, { 11076, 10, -4 }, { 6206, 10, -4 }, { 229, 10, -2 }, { -23581, 10, -4 }, { -15035, 10, -4 }, { -4402, 10, -4 }, { 8289, 10, -4 }, { -3956, 10, -4 }, { -4765, 10, -4 }, { -5228, 10, -4 }, { 772, 10, -3 }, { 10251, 10, -4 }, { 576, 10, -4 }, { -9684, 10, -4 }, { -429, 10, -4 }, { 1002, 10, -4 }, { -14042, 10, -4 }, { -9262, 10, -4 }, { -3916, 10, -4 }, { 6321, 10, -4 }, { -12383, 10, -4 }, { -8851, 10, -4 }, { -23916, 10, -4 }, { 4401, 10, -4 }, { -1386, 10, -3 }, { 323, 10, -4 }, { -13091, 10, -4 }, { -3895, 10, -4 }, { 22593, 10, -4 }, { 10793, 10, -4 }, { -3829, 10, -4 }, { 12636, 10, -4 } }, z { { 4568, 10, -4 }, { 5054, 10, -4 }, { -1561, 10, -3 }, { 2708, 10, -4 }, { -7205, 10, -4 }, { -3751, 10, -4 }, { 158, 10, -4 }, { 1202, 10, -4 }, { -844, 10, -4 }, { 3584, 10, -4 }, { 2296, 10, -4 }, { 3001, 10, -4 }, { 487, 10, -4 }, { -6729, 10, -4 }, { 1509, 10, -3 }, { -2327, 10, -4 }, { -5539, 10, -4 }, { -4649, 10, -4 }, { 16279, 10, -4 }, { 5967, 10, -4 }, { -13742, 10, -4 }, { 9468, 10, -4 }, { -7711, 10, -4 }, { -5209, 10, -4 }, { -15739, 10, -4 }, { 23211, 10, -4 }, { -3039, 10, -4 }, { 25243, 10, -4 }, { 7547, 10, -4 }, { 1869, 10, -4 }, { -22711, 10, -4 }, { -12919, 10, -4 }, { -5271, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343166200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523312, 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 { 40679, 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 { "10595046 47 18114179718289588664", "10912923 1 18186516579622465616", "10968037 39 18408606971998129389", "11315181 36 18409729573649754441", "11524674 6 16056879143655570175", "12107183 9 17469593014848998536", "12236239 1 18187365411341997714", "12516196 113 17703788124066587168", "12616971 3 17749667398571898946", "12730499 353 16702302361107976558", "13288520 33 18272933839012198133", "13533116 47 17822285748468027954", "14123256 34 17988367069442027311", "1420 363 17275385408593986346", "14251764 18 18408323277135301985", "14386348 63 17275386495146794380", "14528608 73 18261114093234882820", "15183329 4 18334293162862250261", "15250474 111 18188196654649123738", "1577012 14 18187085036008796606", "17834072 33 18334293171415228888", "17844677 252 18131067160093273673", "18681886 176 18271526489861772156", "18927931 339 18131064961945392879", "20157964 124 16587743140602803354", "20511986 3 18041266725717088620", "21033648 29 15984524616715815019", "21033650 10 18120961428922261500", "21150785 3 16877941685301830539", "21267235 1 18342178916866635819", "21365058 113 16845302661468194400", "220451 1 18408887308655415627", "22061861 79 14996278076892536730", "2297311 6 17918279752864474033", "2303208 19 16988846085668253846", "23081809 10 18113897148059326890", "23402539 116 18408597046439387093", "23522609 53 18189919559442337556", "23557571 272 17703517583992560080", "23559900 14 18130496509638238337", "239999 70 17632857534469746058", "29717793 49 18261676983306798674", "300161 21 17967531264066096880", "3004659 81 18412263960668102276", "335352 9 18413384342501877341", "34797466 226 17704074036261537496", "4214541 1 18341608209848954225", "4325135 7 18260268542901863852", "5104073 3 18272647991611289417", "542803 24 18040716943996253376", "59755656 215 17346602954505819550", "67856867 119 18335983172316711396" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4123, 10, -1 }, { 1852, 10, -2 }, { 177, 10, -2 }, { 117, 10, -2 }, { 937, 10, -2 }, { 6, 10, -2 }, { 5, 10, -2 }, { -136, 10, -2 }, { -481, 10, -2 }, { -317, 10, -2 }, { 3, 10, -2 }, { 22, 10, -1 }, { -11, 10, -2 }, { -228, 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 { 868393, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 234, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 132, 214, 105, 177, 218, 70, 96, 153, 127, 158, 211, 44, 146, 100, 128, 89, 68, 79, 144, 197, 63, 195, 141, 66, 204, 116, 83, 160, 67, 143, 74, 180, 125, 41, 130, 194, 110, 196, 72, 147, 212, 54, 103, 78, 95, 126, 98, 73, 167, 87, 86, 209, 109, 166, 62, 154, 108, 123, 170, 136, 4, 104, 192, 65, 201, 102, 115, 69, 215, 55, 107, 114, 6, 94, 34, 64, 27, 58, 5, 97, 206, 37, 140, 49, 51, 213, 82, 145, 42, 216, 134, 112, 171, 19, 101, 14, 45, 156, 138, 178, 2, 129, 43, 8, 205, 137, 7, 191, 76, 174, 52, 84, 81, 188, 61, 17, 139, 121, 60, 38, 200, 117, 113, 16, 26, 210, 40, 3, 23, 20, 175, 80, 85, 208, 92, 18, 131, 198, 202, 25, 168, 184, 111, 162, 10, 142, 28, 59, 53, 47, 124, 148, 57, 11, 12, 182, 46, 135, 183, 15, 161, 179, 193, 29, 165, 133, 36, 90, 22, 33, 35, 93, 176, 181, 39, 207, 88, 164, 157, 172, 77, 30, 13, 118, 91, 75, 149, 151, 152, 169, 173, 217, 163, 159, 155, 199, 32, 24, 189, 122, 119, 21, 190, 31, 203, 56, 150, 185, 9, 48, 187, 186, 106, 71, 99, 50, 120 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 -0.14", "11 0.37", "12 0.43", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.08", "18 0.62", "19 -0.15", "2 -0.29", "20 -0.15", "21 0.28", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.45", "4 -0.53", "5 -0.57", "6 -0.49", "7 -0.57", "8 -0.01", "9 0.29" } }, { 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 { 4, 10, 0 } }, { 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 { "8", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 7 8 9 12 rings", "6 10 14 15 17 19 20 rings", "6 6 8 9 13 16 18 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }