PC-Compounds ::= { { id { id cid 44202789 }, 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, 68, 69, 70 }, element { o, o, o, o, n, n, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 37 }, aid2 { 11, 17, 16, 19, 62, 30, 12, 14, 16, 13, 21, 23, 22, 30, 61, 31, 32, 36, 37, 11, 12, 15, 38, 13, 39, 40, 41, 42, 43, 19, 20, 44, 45, 46, 47, 18, 18, 22, 24, 48, 49, 50, 51, 52, 25, 53, 54, 26, 55, 56, 57, 27, 58, 28, 29, 27, 59, 60, 31, 63, 32, 64, 33, 65, 66, 34, 35, 36, 67, 37, 68, 69, 70 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 15, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 19, bottom 20, below 44, parity clockwise, 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, 68, 69, 70 }, conformers { { x { { 15162, 10, -4 }, { 51455, 10, -4 }, { 6266, 10, -3 }, { -19377, 10, -4 }, { 40303, 10, -4 }, { -12922, 10, -4 }, { -5579, 10, -4 }, { -43052, 10, -4 }, { -52601, 10, -4 }, { 18044, 10, -4 }, { 8062, 10, -4 }, { 29449, 10, -4 }, { -2464, 10, -4 }, { 50743, 10, -4 }, { 10948, 10, -4 }, { 41611, 10, -4 }, { 17522, 10, -4 }, { 30407, 10, -4 }, { 64108, 10, -4 }, { 51754, 10, -4 }, { -2221, 10, -3 }, { 726, 10, -3 }, { -20207, 10, -4 }, { 33045, 10, -4 }, { -29505, 10, -4 }, { 9871, 10, -4 }, { 22729, 10, -4 }, { -2302, 10, -3 }, { -42755, 10, -4 }, { -17749, 10, -4 }, { -30171, 10, -4 }, { -49024, 10, -4 }, { -29845, 10, -4 }, { -42101, 10, -4 }, { -28955, 10, -4 }, { -53078, 10, -4 }, { -4052, 10, -3 }, { 2258, 10, -3 }, { 3365, 10, -4 }, { 33976, 10, -4 }, { 25491, 10, -4 }, { -6694, 10, -4 }, { 2646, 10, -4 }, { 47944, 10, -4 }, { 5401, 10, -4 }, { 4302, 10, -4 }, { 18291, 10, -4 }, { 68099, 10, -4 }, { 71599, 10, -4 }, { 55617, 10, -4 }, { 58528, 10, -4 }, { 41986, 10, -4 }, { -17094, 10, -4 }, { -29344, 10, -4 }, { -13327, 10, -4 }, { -27612, 10, -4 }, { -25293, 10, -4 }, { 43033, 10, -4 }, { 2303, 10, -4 }, { 24759, 10, -4 }, { -6023, 10, -4 }, { 71394, 10, -4 }, { -12791, 10, -4 }, { -48128, 10, -4 }, { -25588, 10, -4 }, { -59355, 10, -4 }, { -43224, 10, -4 }, { -19763, 10, -4 }, { -62857, 10, -4 }, { -40375, 10, -4 } }, y { { -6103, 10, -4 }, { -13516, 10, -4 }, { 1773, 10, -3 }, { -25613, 10, -4 }, { 6962, 10, -4 }, { 16864, 10, -4 }, { -21533, 10, -4 }, { 38303, 10, -4 }, { -21758, 10, -4 }, { 17839, 10, -4 }, { 5993, 10, -4 }, { 15255, 10, -4 }, { 7733, 10, -4 }, { 14084, 10, -4 }, { 3092, 10, -3 }, { -6843, 10, -4 }, { -13652, 10, -4 }, { -14208, 10, -4 }, { 12911, 10, -4 }, { 8708, 10, -4 }, { 10185, 10, -4 }, { -21336, 10, -4 }, { 22234, 10, -4 }, { -22422, 10, -4 }, { 20028, 10, -4 }, { -29393, 10, -4 }, { -29925, 10, -4 }, { 25908, 10, -4 }, { 23275, 10, -4 }, { -23588, 10, -4 }, { 34901, 10, -4 }, { 32387, 10, -4 }, { -22935, 10, -4 }, { -19252, 10, -4 }, { -2603, 10, -3 }, { -1882, 10, -3 }, { -25294, 10, -4 }, { 19167, 10, -4 }, { 5143, 10, -4 }, { 2468, 10, -3 }, { 10601, 10, -4 }, { -1855, 10, -4 }, { 11615, 10, -4 }, { 24679, 10, -4 }, { 29981, 10, -4 }, { 34431, 10, -4 }, { 38942, 10, -4 }, { 2751, 10, -4 }, { 1914, 10, -3 }, { -1512, 10, -4 }, { 1497, 10, -3 }, { 8808, 10, -4 }, { 343, 10, -3 }, { 3989, 10, -4 }, { 27444, 10, -4 }, { 29698, 10, -4 }, { 14386, 10, -4 }, { -23063, 10, -4 }, { -35783, 10, -4 }, { -36339, 10, -4 }, { -17955, 10, -4 }, { 17102, 10, -4 }, { 23434, 10, -4 }, { 18878, 10, -4 }, { 39713, 10, -4 }, { 35253, 10, -4 }, { -16695, 10, -4 }, { -2923, 10, -3 }, { -15981, 10, -4 }, { -27669, 10, -4 } }, z { { -10459, 10, -4 }, { -3246, 10, -4 }, { 11327, 10, -4 }, { 19337, 10, -4 }, { -1995, 10, -4 }, { -13862, 10, -4 }, { 746, 10, -4 }, { 20295, 10, -4 }, { -17456, 10, -4 }, { -6603, 10, -4 }, { -7219, 10, -4 }, { 3519, 10, -4 }, { -18168, 10, -4 }, { -9279, 10, -4 }, { -2914, 10, -4 }, { -71, 10, -4 }, { 717, 10, -4 }, { 6086, 10, -4 }, { -1985, 10, -4 }, { -23495, 10, -4 }, { -47, 10, -2 }, { 626, 10, -3 }, { -25389, 10, -4 }, { 17085, 10, -4 }, { 4049, 10, -4 }, { 17341, 10, -4 }, { 22746, 10, -4 }, { 14853, 10, -4 }, { 1359, 10, -4 }, { 7352, 10, -4 }, { 22597, 10, -4 }, { 9707, 10, -4 }, { -1264, 10, -4 }, { 4176, 10, -4 }, { -14791, 10, -4 }, { -4268, 10, -4 }, { -22387, 10, -4 }, { -16511, 10, -4 }, { 2659, 10, -4 }, { 6837, 10, -4 }, { 12616, 10, -4 }, { -214, 10, -2 }, { -27091, 10, -4 }, { -9808, 10, -4 }, { 6438, 10, -4 }, { -10833, 10, -4 }, { -151, 10, -3 }, { -1572, 10, -4 }, { -7005, 10, -4 }, { -23996, 10, -4 }, { -29409, 10, -4 }, { -2845, 10, -3 }, { 2185, 10, -4 }, { -10249, 10, -4 }, { -3215, 10, -3 }, { -22348, 10, -4 }, { -31109, 10, -4 }, { 21319, 10, -4 }, { 21782, 10, -4 }, { 31276, 10, -4 }, { -8734, 10, -4 }, { 15555, 10, -4 }, { 17411, 10, -4 }, { -6975, 10, -4 }, { 31175, 10, -4 }, { 8038, 10, -4 }, { 14657, 10, -4 }, { -19564, 10, -4 }, { -523, 10, -4 }, { -32973, 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 "02A27B2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1340586, 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 { 609, 10, -1 } }, { urn { label 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17773588515464785873", "5252454 2 18262241019275165620", "6287921 2 17048796687228117043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71306, 10, -2 }, { 1249, 10, -2 }, { 513, 10, -2 }, { 225, 10, -2 }, { 824, 10, -2 }, { 85, 10, -2 }, { -18, 10, -2 }, { 34, 10, -1 }, { -119, 10, -2 }, { -561, 10, -2 }, { 227, 10, -2 }, { -107, 10, -2 }, { 13, 10, -2 }, { -442, 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 { 1525913, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3894, 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, 8, 2, 37, 25, 20, 7, 31, 15, 29, 19, 3, 41, 38, 9, 23, 34, 28, 18, 6, 10, 40, 46, 24, 43, 36, 35, 42, 44, 4, 16, 14, 27, 21, 45, 30, 12, 26, 17, 33, 22, 13, 39, 11, 32, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.36", "11 0.28", "12 0.3", "13 0.27", "14 0.3", "16 0.54", "17 0.08", "18 0.09", "19 0.28", "2 -0.57", "21 0.41", "22 0.12", "23 0.27", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 0.54", "31 0.16", "32 0.16", "33 0.09", "34 -0.15", "35 -0.15", "36 0.16", "37 0.16", "4 -0.57", "5 -0.66", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.37", "62 0.4", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.55", "70 0.15", "8 -0.62", "9 -0.62" } }, { 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 { 1, 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "6 17 18 22 24 26 27 rings", "6 8 25 28 29 31 32 rings", "6 9 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }