PC-Compounds ::= { { id { id cid 56776398 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 10, 14, 9, 21, 11, 41, 14, 23, 53, 21, 24, 9, 10, 12, 28, 11, 29, 13, 30, 15, 31, 14, 20, 16, 32, 19, 24, 17, 23, 18, 33, 34, 19, 35, 36, 37, 38, 39, 22, 25, 26, 40, 42, 43, 46, 27, 44, 45, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, 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 } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 28, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 9, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 22, above 21, top 25, bottom 26, below 40, parity any, type tetrahedral }, planar { left 13, ltop 10, lbottom 32, right 16, rtop 23, rbottom 17, parity opposite, type planar }, planar { left 15, ltop 11, lbottom 24, right 19, rtop 37, rbottom 18, parity opposite, type planar } }, 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 }, conformers { { x { { -11764, 10, -4 }, { 13112, 10, -4 }, { -3843, 10, -4 }, { 1473, 10, -4 }, { -37531, 10, -4 }, { 33904, 10, -4 }, { 4456, 10, -4 }, { -128, 10, -3 }, { 6928, 10, -4 }, { -10258, 10, -4 }, { 42, 10, -4 }, { 6894, 10, -4 }, { -23932, 10, -4 }, { -959, 10, -4 }, { -11318, 10, -4 }, { -30578, 10, -4 }, { -41804, 10, -4 }, { -36375, 10, -4 }, { -24376, 10, -4 }, { 19261, 10, -4 }, { 26775, 10, -4 }, { 31924, 10, -4 }, { -26874, 10, -4 }, { -723, 10, -3 }, { 45508, 10, -4 }, { 32933, 10, -4 }, { 4491, 10, -3 }, { -7171, 10, -4 }, { 14501, 10, -4 }, { -5372, 10, -4 }, { 7752, 10, -4 }, { -2807, 10, -3 }, { -49369, 10, -4 }, { -47054, 10, -4 }, { -4423, 10, -3 }, { -34293, 10, -4 }, { -26988, 10, -4 }, { 25195, 10, -4 }, { 23772, 10, -4 }, { 24748, 10, -4 }, { 4131, 10, -4 }, { -18015, 10, -4 }, { -2489, 10, -3 }, { 53053, 10, -4 }, { 4893, 10, -3 }, { -15101, 10, -4 }, { 39951, 10, -4 }, { 232, 10, -2 }, { 36326, 10, -4 }, { 42603, 10, -4 }, { 54586, 10, -4 }, { 37345, 10, -4 }, { -34862, 10, -4 } }, y { { 28339, 10, -4 }, { -3665, 10, -4 }, { -991, 10, -3 }, { 46834, 10, -4 }, { -413, 10, -4 }, { -224, 10, -4 }, { -27754, 10, -4 }, { 12803, 10, -4 }, { -316, 10, -4 }, { 14197, 10, -4 }, { -12877, 10, -4 }, { 25306, 10, -4 }, { 8466, 10, -4 }, { 35025, 10, -4 }, { -19141, 10, -4 }, { -188, 10, -4 }, { -8369, 10, -4 }, { -21282, 10, -4 }, { -18214, 10, -4 }, { 28406, 10, -4 }, { -321, 10, -3 }, { -7286, 10, -4 }, { -3718, 10, -4 }, { -2665, 10, -3 }, { -14377, 10, -4 }, { 5229, 10, -4 }, { -27008, 10, -4 }, { 14389, 10, -4 }, { 2154, 10, -4 }, { 10033, 10, -4 }, { -20648, 10, -4 }, { 10423, 10, -4 }, { -10945, 10, -4 }, { -2388, 10, -4 }, { -25655, 10, -4 }, { -28759, 10, -4 }, { -12957, 10, -4 }, { 21675, 10, -4 }, { 37987, 10, -4 }, { -14253, 10, -4 }, { -7253, 10, -4 }, { 1608, 10, -4 }, { -14445, 10, -4 }, { -7633, 10, -4 }, { -17062, 10, -4 }, { -31514, 10, -4 }, { 12481, 10, -4 }, { 10191, 10, -4 }, { 2719, 10, -4 }, { -24836, 10, -4 }, { -32126, 10, -4 }, { -33936, 10, -4 }, { -308, 10, -3 } }, z { { 4309, 10, -4 }, { 366, 10, -4 }, { -31715, 10, -4 }, { 1118, 10, -4 }, { 30694, 10, -4 }, { -9015, 10, -4 }, { 4897, 10, -4 }, { -1037, 10, -3 }, { -12042, 10, -4 }, { 2116, 10, -4 }, { -18281, 10, -4 }, { -848, 10, -3 }, { -39, 10, -4 }, { -578, 10, -4 }, { -10428, 10, -4 }, { 7887, 10, -4 }, { 1686, 10, -4 }, { -4964, 10, -4 }, { -13674, 10, -4 }, { -12483, 10, -4 }, { 48, 10, -3 }, { 1418, 10, -3 }, { 21988, 10, -4 }, { 1587, 10, -4 }, { 13201, 10, -4 }, { 22854, 10, -4 }, { 4707, 10, -4 }, { -19515, 10, -4 }, { -19592, 10, -4 }, { 1098, 10, -3 }, { -19268, 10, -4 }, { -9936, 10, -4 }, { 9188, 10, -4 }, { -5885, 10, -4 }, { -11246, 10, -4 }, { 2719, 10, -4 }, { -22853, 10, -4 }, { -18532, 10, -4 }, { -10103, 10, -4 }, { 18686, 10, -4 }, { -36602, 10, -4 }, { 25509, 10, -4 }, { 22847, 10, -4 }, { 8965, 10, -4 }, { 23269, 10, -4 }, { 7479, 10, -4 }, { 18583, 10, -4 }, { 23691, 10, -4 }, { 32956, 10, -4 }, { -5759, 10, -4 }, { 4952, 10, -4 }, { 8534, 10, -4 }, { 39656, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036256CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 627225, 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 { 50748, 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 { "10863032 1 17758671535937295295", "12166972 35 18128517436253419007", "12553582 1 18408886260957844750", "12633257 1 17775288218543597114", "12788726 201 18336838506964214390", "13140716 1 18339080393419172585", "13965767 371 17626971698049160403", "14178342 30 18126861404027182705", "14251751 93 18049992299940770002", "16945 1 18271808982033303052", "17980427 23 17917426579539400365", "192875 21 18200587129171690431", "20775530 9 16082519819171393771", "21421861 104 17615971453338258323", "23419403 2 17168709759632777707", "2748010 2 17765458456006024125", "3027735 51 16445851039877935907", "35225 105 17834363771428857776", "394222 165 17621883518844227765", "484985 159 17754429301928430858", "513202 73 18048604720456261682", "7064713 232 17775016669452364185", "7097593 13 18265047118745984182", "81228 2 18051375584415660724", "90316 7 18412824655520755761" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51456, 10, -2 }, { 685, 10, -2 }, { 42, 10, -1 }, { 222, 10, -2 }, { 298, 10, -2 }, { 413, 10, -2 }, { 45, 10, -2 }, { -513, 10, -2 }, { 392, 10, -2 }, { 108, 10, -2 }, { -58, 10, -2 }, { -76, 10, -2 }, { -45, 10, -2 }, { -121, 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 { 106192, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2924, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 194, 101, 236, 492, 549, 91, 352, 68, 385, 320, 97, 42, 121, 525, 427, 175, 30, 235, 32, 109, 357, 8, 268, 383, 379, 233, 457, 377, 498, 534, 179, 211, 414, 238, 484, 478, 513, 36, 245, 27, 96, 230, 273, 467, 473, 169, 288, 41, 153, 85, 127, 398, 28, 133, 232, 470, 482, 166, 26, 202, 78, 162, 348, 405, 100, 177, 447, 412, 234, 286, 106, 2, 240, 454, 253, 196, 386, 4, 293, 250, 538, 136, 174, 514, 15, 285, 130, 95, 110, 70, 144, 128, 80, 325, 490, 93, 391, 403, 186, 111, 39, 75, 340, 265, 122, 84, 449, 17, 22, 87, 92, 34, 105, 124, 23, 404, 378, 40, 138, 71, 73, 3, 18, 55, 242, 11, 47, 29, 132, 500, 45, 69, 362, 10, 37, 471, 76, 25, 475, 54, 67, 149, 53, 326, 89, 143, 103, 7, 72, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.43", "10 0.42", "11 0.42", "12 -0.12", "13 -0.29", "14 0.71", "15 -0.12", "16 -0.28", "17 0.14", "18 0.14", "19 -0.29", "2 -0.43", "20 -0.3", "21 0.66", "22 0.06", "23 0.42", "24 0.5", "3 -0.68", "32 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "41 0.4", "46 0.06", "5 -0.68", "53 0.4", "6 -0.57", "7 -0.57", "8 0.14", "9 0.28" } }, { 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 { "10", "1 26 hydrophobe", "1 27 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "5 1 8 10 12 14 rings" } } }, count { heavy-atom 27, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }