PC-Compounds ::= { { id { id cid 56270004 }, 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 }, element { f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 26, 26, 26, 14, 12, 14, 30, 13, 19, 32, 10, 25, 9, 10, 15, 14, 27, 28, 11, 16, 21, 13, 18, 20, 17, 29, 17, 31, 33, 22, 34, 26, 35, 36, 23, 37, 24, 38, 23, 39, 40, 25, 41, 42 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -59334, 10, -4 }, { -38251, 10, -4 }, { -44109, 10, -4 }, { 11848, 10, -4 }, { -6932, 10, -4 }, { -33374, 10, -4 }, { 24829, 10, -4 }, { 28456, 10, -4 }, { 13723, 10, -4 }, { 33345, 10, -4 }, { 47305, 10, -4 }, { -16927, 10, -4 }, { -29862, 10, -4 }, { 6323, 10, -4 }, { 37001, 10, -4 }, { 55901, 10, -4 }, { 50741, 10, -4 }, { -13679, 10, -4 }, { -46495, 10, -4 }, { -39551, 10, -4 }, { 52231, 10, -4 }, { -23367, 10, -4 }, { -36304, 10, -4 }, { 43481, 10, -4 }, { 2999, 10, -3 }, { -46986, 10, -4 }, { 11732, 10, -4 }, { 9469, 10, -4 }, { 33058, 10, -4 }, { -9825, 10, -4 }, { 66673, 10, -4 }, { -26324, 10, -4 }, { 57414, 10, -4 }, { -394, 10, -3 }, { -53886, 10, -4 }, { -49301, 10, -4 }, { -49748, 10, -4 }, { 62918, 10, -4 }, { -20854, 10, -4 }, { -43844, 10, -4 }, { 47117, 10, -4 }, { 22675, 10, -4 } }, y { { -28168, 10, -4 }, { -30354, 10, -4 }, { -2512, 10, -3 }, { 20187, 10, -4 }, { 6161, 10, -4 }, { -3333, 10, -4 }, { -8839, 10, -4 }, { -2618, 10, -4 }, { -2832, 10, -4 }, { -5667, 10, -4 }, { -531, 10, -3 }, { 14735, 10, -4 }, { 10083, 10, -4 }, { 933, 10, -3 }, { 715, 10, -4 }, { -1957, 10, -4 }, { 1047, 10, -4 }, { 28016, 10, -4 }, { -8511, 10, -4 }, { 18713, 10, -4 }, { -8378, 10, -4 }, { 36647, 10, -4 }, { 31996, 10, -4 }, { -11651, 10, -4 }, { -11736, 10, -4 }, { -23155, 10, -4 }, { -3203, 10, -4 }, { -1209, 10, -3 }, { 3102, 10, -4 }, { -3371, 10, -4 }, { -1666, 10, -4 }, { -9534, 10, -4 }, { 3639, 10, -4 }, { 32428, 10, -4 }, { -3182, 10, -4 }, { -7498, 10, -4 }, { 15563, 10, -4 }, { -8234, 10, -4 }, { 46993, 10, -4 }, { 38722, 10, -4 }, { -14049, 10, -4 }, { -14217, 10, -4 } }, z { { 33, 10, -4 }, { -5062, 10, -4 }, { 15335, 10, -4 }, { 7191, 10, -4 }, { 5777, 10, -4 }, { 947, 10, -4 }, { -11201, 10, -4 }, { 11409, 10, -4 }, { 14085, 10, -4 }, { -1265, 10, -4 }, { -3255, 10, -4 }, { 592, 10, -4 }, { -1769, 10, -4 }, { 8642, 10, -4 }, { 21948, 10, -4 }, { 7343, 10, -4 }, { 19916, 10, -4 }, { -2165, 10, -4 }, { -1325, 10, -4 }, { -6888, 10, -4 }, { -16012, 10, -4 }, { -7284, 10, -4 }, { -9646, 10, -4 }, { -26271, 10, -4 }, { -23366, 10, -4 }, { 2292, 10, -4 }, { 24875, 10, -4 }, { 10002, 10, -4 }, { 3179, 10, -3 }, { 7678, 10, -4 }, { 5858, 10, -4 }, { 4695, 10, -4 }, { 28077, 10, -4 }, { -64, 10, -3 }, { 4765, 10, -4 }, { -11872, 10, -4 }, { -8881, 10, -4 }, { -18023, 10, -4 }, { -9437, 10, -4 }, { -13631, 10, -4 }, { -36193, 10, -4 }, { -30987, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035A9CB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 824761, 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 { 4063, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10981352 41 17987234620216889503", "11049842 53 17183326336495078281", "11056379 131 18335701598787380777", "11135609 99 18193262006846701914", "11370993 144 17203335476972880555", "12616971 3 16588308224469454272", "12623949 98 17985832776918228167", "12633257 1 12175621771955294187", "12788726 201 17968385627392745027", "13402501 40 17988650704650592959", "13782708 43 18130512929688646502", "13911882 115 17917991689771765618", "15361156 5 18060414699177421533", "19319366 153 17242169042545385489", "20511986 3 17095797711979982852", "21033650 10 18116731629154266936", "21065201 7 18339359648187129544", "21623969 137 17418372506688589122", "22182313 1 17988920046560209838", "22849339 104 18336828581389855845", "23557571 272 18342734070589706464", "23559900 14 18126004867452423140", "25222932 49 18340470254016709482", "25223398 141 18341059527808675774", "34797466 226 18343579608259454380", "437815 12 18131348623113451337", "46194498 28 18272934959983292832", "474 4 15575575543790237200", "4921388 177 18269561537586007221", "508706 21 18342452617424981671" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49243, 10, -2 }, { 1398, 10, -2 }, { 34, 10, -1 }, { 2, 10, 0 }, { 3, 10, -1 }, { 27, 10, -2 }, { -49, 10, -2 }, { -711, 10, -2 }, { -93, 10, -2 }, { -876, 10, -2 }, { -61, 10, -2 }, { 381, 10, -2 }, { -54, 10, -2 }, { 287, 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 { 1072589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2681, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 187, 248, 249, 94, 193, 21, 220, 104, 98, 222, 120, 263, 243, 53, 91, 235, 185, 57, 197, 159, 176, 131, 211, 202, 167, 14, 223, 37, 102, 192, 103, 13, 63, 92, 256, 231, 186, 208, 180, 210, 113, 85, 77, 179, 266, 177, 12, 217, 247, 226, 239, 228, 145, 47, 114, 264, 183, 163, 64, 191, 75, 158, 221, 246, 230, 244, 214, 149, 23, 200, 82, 76, 268, 55, 240, 251, 164, 27, 22, 166, 86, 269, 142, 10, 233, 80, 73, 262, 136, 29, 119, 137, 224, 178, 19, 201, 154, 174, 153, 126, 271, 130, 242, 195, 253, 105, 49, 148, 68, 194, 238, 156, 241, 265, 270, 255, 213, 229, 261, 258, 11, 144, 124, 65, 267, 189, 206, 165, 6, 26, 78, 106, 121, 9, 52, 56, 31, 20, 118, 219, 84, 254, 205, 151, 237, 196, 50, 123, 59, 172, 48, 34, 69, 171, 67, 25, 225, 157, 215, 109, 88, 115, 132, 161, 100, 162, 30, 139, 41, 168, 252, 72, 71, 43, 204, 97, 236, 245, 150, 188, 175, 74, 111, 116, 28, 3, 61, 33, 140, 199, 135, 110, 58, 15, 81, 46, 155, 173, 66, 128, 227, 96, 90, 134, 36, 8, 62, 70, 38, 42, 51, 125, 160, 209, 232, 170, 107, 5, 212, 117, 16, 143, 141, 181, 108, 152, 35, 218, 250, 83, 190, 169, 260, 101, 54, 4, 182, 198, 18, 257, 122, 60, 79, 129, 44, 184, 87, 39, 234, 207, 40, 99, 45, 259, 2, 112, 216, 7, 203, 24, 133, 147, 32, 127, 89, 17, 138, 95, 93, 146 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.34", "10 0.31", "12 0.12", "13 0.1", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 1.02", "29 0.15", "3 -0.34", "30 0.37", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.55", "6 -0.87", "7 -0.62", "8 -0.14", "9 0.2" } }, { 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 { 7, 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 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 12 13 18 20 22 23 rings", "6 7 10 11 21 24 25 rings", "6 8 10 11 15 16 17 rings" } } }, count { heavy-atom 26, 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 3 } } }