PC-Compounds ::= { { id { id cid 53316198 }, 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 }, element { cl, f, f, f, f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35, 37, 37, 39, 39, 40, 41, 41, 41 }, aid2 { 36, 30, 30, 30, 38, 38, 38, 22, 41, 22, 14, 16, 17, 13, 16, 16, 21, 45, 15, 18, 42, 15, 20, 22, 19, 43, 44, 24, 25, 23, 27, 46, 47, 48, 26, 49, 50, 28, 30, 31, 51, 32, 52, 29, 34, 33, 53, 35, 54, 37, 38, 36, 55, 36, 56, 35, 57, 39, 58, 59, 40, 60, 40, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 11, top 15, bottom 18, below 42, parity any, 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 }, conformers { { x { { 52962, 10, -4 }, { -43853, 10, -4 }, { -32978, 10, -4 }, { -26707, 10, -4 }, { -36304, 10, -4 }, { -20247, 10, -4 }, { -19933, 10, -4 }, { 4844, 10, -3 }, { 49656, 10, -4 }, { 6821, 10, -4 }, { 12105, 10, -4 }, { -9897, 10, -4 }, { 26502, 10, -4 }, { 20085, 10, -4 }, { 29677, 10, -4 }, { 3517, 10, -4 }, { -3418, 10, -4 }, { 33178, 10, -4 }, { -9173, 10, -4 }, { 2268, 10, -3 }, { -14527, 10, -4 }, { 43765, 10, -4 }, { -22414, 10, -4 }, { 2657, 10, -3 }, { 45903, 10, -4 }, { -29537, 10, -4 }, { -1063, 10, -4 }, { -27545, 10, -4 }, { -36022, 10, -4 }, { -31291, 10, -4 }, { 32685, 10, -4 }, { 52018, 10, -4 }, { -6194, 10, -4 }, { -36988, 10, -4 }, { -19435, 10, -4 }, { 45408, 10, -4 }, { -49957, 10, -4 }, { -28259, 10, -4 }, { -50925, 10, -4 }, { -57409, 10, -4 }, { 62105, 10, -4 }, { 30463, 10, -4 }, { 462, 10, -4 }, { -10836, 10, -4 }, { -16888, 10, -4 }, { 15207, 10, -4 }, { 3233, 10, -3 }, { 22517, 10, -4 }, { -974, 10, -3 }, { -11475, 10, -4 }, { 16599, 10, -4 }, { 51166, 10, -4 }, { 944, 10, -3 }, { -37825, 10, -4 }, { 27396, 10, -4 }, { 61936, 10, -4 }, { 161, 10, -4 }, { -32062, 10, -4 }, { -23421, 10, -4 }, { -55227, 10, -4 }, { -56727, 10, -4 }, { -6826, 10, -3 }, { 63424, 10, -4 }, { 68655, 10, -4 }, { 64673, 10, -4 } }, y { { 40259, 10, -4 }, { -29275, 10, -4 }, { -25357, 10, -4 }, { -41517, 10, -4 }, { 34948, 10, -4 }, { 20298, 10, -4 }, { 37219, 10, -4 }, { -20837, 10, -4 }, { -15595, 10, -4 }, { -16338, 10, -4 }, { 5083, 10, -4 }, { -75, 10, -3 }, { 2062, 10, -4 }, { -21027, 10, -4 }, { -12427, 10, -4 }, { -3738, 10, -4 }, { -24543, 10, -4 }, { 11705, 10, -4 }, { -17238, 10, -4 }, { -35685, 10, -4 }, { 11582, 10, -4 }, { -16399, 10, -4 }, { -19224, 10, -4 }, { 15546, 10, -4 }, { 16701, 10, -4 }, { 1228, 10, -3 }, { -8375, 10, -4 }, { -12346, 10, -4 }, { 20078, 10, -4 }, { -28659, 10, -4 }, { 24384, 10, -4 }, { 25539, 10, -4 }, { -1497, 10, -4 }, { 4991, 10, -4 }, { -3481, 10, -4 }, { 29381, 10, -4 }, { 20586, 10, -4 }, { 27968, 10, -4 }, { 5498, 10, -4 }, { 13296, 10, -4 }, { -251, 10, -2 }, { 4153, 10, -4 }, { -33965, 10, -4 }, { -27377, 10, -4 }, { -7839, 10, -4 }, { -4192, 10, -3 }, { -39086, 10, -4 }, { -37757, 10, -4 }, { 20023, 10, -4 }, { 12382, 10, -4 }, { 12037, 10, -4 }, { 13818, 10, -4 }, { -7077, 10, -4 }, { -13727, 10, -4 }, { 27326, 10, -4 }, { 29351, 10, -4 }, { 5301, 10, -4 }, { -113, 10, -3 }, { 1858, 10, -4 }, { 26584, 10, -4 }, { -181, 10, -4 }, { 13686, 10, -4 }, { -33477, 10, -4 }, { -16766, 10, -4 }, { -28438, 10, -4 } }, z { { 24009, 10, -4 }, { 1436, 10, -3 }, { -4056, 10, -4 }, { 8979, 10, -4 }, { 11008, 10, -4 }, { 10441, 10, -4 }, { -3122, 10, -4 }, { -1197, 10, -4 }, { -23714, 10, -4 }, { -5859, 10, -4 }, { -15498, 10, -4 }, { -12187, 10, -4 }, { -14459, 10, -4 }, { -7293, 10, -4 }, { -11362, 10, -4 }, { -11232, 10, -4 }, { 789, 10, -4 }, { -4763, 10, -4 }, { 12602, 10, -4 }, { -4655, 10, -4 }, { -17652, 10, -4 }, { -13107, 10, -4 }, { 16513, 10, -4 }, { 6906, 10, -4 }, { -7538, 10, -4 }, { -17118, 10, -4 }, { 1969, 10, -3 }, { 27509, 10, -4 }, { -7542, 10, -4 }, { 9081, 10, -4 }, { 15797, 10, -4 }, { 1352, 10, -4 }, { 30687, 10, -4 }, { -26387, 10, -4 }, { 34596, 10, -4 }, { 1302, 10, -3 }, { -7234, 10, -4 }, { 2485, 10, -4 }, { -26078, 10, -4 }, { -16501, 10, -4 }, { -1268, 10, -4 }, { -24495, 10, -4 }, { 4775, 10, -4 }, { -6721, 10, -4 }, { -10278, 10, -4 }, { -9687, 10, -4 }, { -8526, 10, -4 }, { 6094, 10, -4 }, { -12643, 10, -4 }, { -28175, 10, -4 }, { 923, 10, -3 }, { -16597, 10, -4 }, { 17355, 10, -4 }, { 30739, 10, -4 }, { 24827, 10, -4 }, { -94, 10, -3 }, { 36288, 10, -4 }, { -33897, 10, -4 }, { 43173, 10, -4 }, { 133, 10, -4 }, { -33291, 10, -4 }, { -16262, 10, -4 }, { -8183, 10, -4 }, { -3986, 10, -4 }, { 882, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8A6600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1117148, 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 { 35522, 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 { "11578080 2 18411425041532200459", "12156800 1 17681240547086066257", "12166972 35 17488732373252923654", "12422481 6 17391400335787876161", "12597179 24 18334844048083627884", "12633046 712 17842031868848343270", "12788726 201 17170124886900651589", "14028597 1 16588850421826626251", "14295345 954 18337378457262841824", "14849402 71 18271516534360098164", "20764821 26 18336283274634779672", "21033648 144 18127420157813698542", "21033648 29 18267014149970939644", "23559900 14 18261110768745365700", "244849 19 18410012165254528778", "3380486 145 18119548745675356499", "460360 51 18411989066050293876", "469060 322 17982448505507490209", "6086070 43 18411420571257917138", "9981440 41 18268130115164576928" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77531, 10, -2 }, { 1233, 10, -2 }, { 497, 10, -2 }, { 301, 10, -2 }, { 56, 10, -1 }, { 24, 10, -2 }, { 16, 10, -1 }, { 524, 10, -2 }, { -339, 10, -2 }, { 188, 10, -2 }, { 179, 10, -2 }, { -196, 10, -2 }, { 7, 10, -2 }, { 518, 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 { 1679779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4258, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 106, 165, 54, 143, 97, 183, 61, 151, 199, 109, 168, 41, 128, 107, 174, 69, 23, 184, 76, 136, 68, 169, 137, 50, 148, 103, 172, 195, 190, 123, 9, 173, 133, 155, 135, 186, 65, 43, 162, 96, 42, 102, 86, 170, 131, 114, 33, 125, 16, 62, 181, 111, 83, 116, 188, 51, 19, 18, 29, 191, 90, 200, 176, 93, 84, 196, 82, 120, 180, 146, 63, 121, 81, 175, 110, 22, 95, 139, 153, 171, 132, 56, 30, 39, 189, 158, 156, 159, 74, 73, 24, 17, 87, 179, 35, 79, 78, 28, 117, 98, 80, 130, 15, 10, 202, 40, 157, 52, 115, 94, 104, 194, 8, 177, 100, 6, 141, 147, 99, 113, 60, 77, 126, 192, 129, 149, 167, 152, 91, 67, 166, 160, 75, 59, 201, 89, 71, 108, 197, 144, 36, 48, 124, 25, 163, 140, 37, 4, 49, 92, 12, 187, 57, 38, 138, 55, 58, 118, 150, 53, 88, 112, 142, 7, 70, 32, 13, 72, 5, 20, 45, 31, 66, 1, 34, 161, 3, 27, 127, 46, 193, 154, 44, 101, 182, 105, 185, 178, 64, 145, 134, 119, 164, 198, 47, 122, 14, 11, 85, 21, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.18", "10 -0.52", "11 -0.7", "12 -0.82", "13 0.53", "14 -0.04", "15 -0.12", "16 0.55", "17 0.51", "18 -0.14", "19 -0.14", "2 -0.34", "20 0.14", "21 0.51", "22 0.71", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.34", "30 1.16", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.18", "37 -0.15", "38 1.16", "39 -0.15", "4 -0.34", "40 -0.15", "41 0.28", "45 0.4", "5 -0.34", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.34", "8 -0.43", "9 -0.57" } }, { 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 { 104, 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 { "7", "1 12 donor", "1 9 acceptor", "4 10 11 12 16 cation", "6 10 11 13 14 15 16 rings", "6 18 24 25 31 32 36 rings", "6 19 23 27 28 33 35 rings", "6 26 29 34 37 39 40 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }