PC-Compounds ::= { { id { id cid 68652395 }, 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 }, element { s, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 10, 12, 17, 23, 16, 27, 7, 8, 32, 10, 13, 9, 39, 40, 9, 10, 31, 11, 33, 34, 35, 36, 14, 15, 13, 19, 20, 16, 37, 18, 38, 17, 18, 41, 21, 42, 22, 43, 22, 44, 45, 24, 46, 47, 25, 26, 28, 48, 29, 49, 50, 51, 52, 30, 53, 30, 54, 55 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 10, below 31, 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 }, conformers { { x { { 2563, 10, -3 }, { -21692, 10, -4 }, { -6809, 10, -4 }, { 40843, 10, -4 }, { 25905, 10, -4 }, { 61006, 10, -4 }, { 43615, 10, -4 }, { 33638, 10, -4 }, { 56466, 10, -4 }, { 31938, 10, -4 }, { 18912, 10, -4 }, { 13637, 10, -4 }, { 15385, 10, -4 }, { 1274, 10, -3 }, { 11443, 10, -4 }, { -899, 10, -4 }, { -8367, 10, -4 }, { -2196, 10, -4 }, { 3418, 10, -4 }, { 658, 10, -3 }, { -5157, 10, -4 }, { -3615, 10, -4 }, { -26075, 10, -4 }, { -40882, 10, -4 }, { -49715, 10, -4 }, { -45814, 10, -4 }, { 1531, 10, -4 }, { -63479, 10, -4 }, { -59577, 10, -4 }, { -6841, 10, -3 }, { 46476, 10, -4 }, { 49706, 10, -4 }, { 38009, 10, -4 }, { 34598, 10, -4 }, { 5483, 10, -3 }, { 6458, 10, -3 }, { 19037, 10, -4 }, { 16089, 10, -4 }, { 53973, 10, -4 }, { 69372, 10, -4 }, { -7873, 10, -4 }, { 2147, 10, -4 }, { 7684, 10, -4 }, { -13144, 10, -4 }, { -10392, 10, -4 }, { -2383, 10, -3 }, { -20838, 10, -4 }, { -45994, 10, -4 }, { -3903, 10, -3 }, { 5615, 10, -4 }, { 9328, 10, -4 }, { -4806, 10, -4 }, { -70357, 10, -4 }, { -63418, 10, -4 }, { -79127, 10, -4 } }, y { { -12367, 10, -4 }, { 13653, 10, -4 }, { 14504, 10, -4 }, { 15804, 10, -4 }, { -8852, 10, -4 }, { -14299, 10, -4 }, { 3481, 10, -4 }, { 25307, 10, -4 }, { -2732, 10, -4 }, { -5559, 10, -4 }, { 22218, 10, -4 }, { -2058, 10, -3 }, { -17464, 10, -4 }, { 19771, 10, -4 }, { 21789, 10, -4 }, { 16893, 10, -4 }, { 16462, 10, -4 }, { 1891, 10, -3 }, { -29161, 10, -4 }, { -23152, 10, -4 }, { -34655, 10, -4 }, { -31703, 10, -4 }, { 213, 10, -3 }, { 55, 10, -3 }, { 6639, 10, -4 }, { -7012, 10, -4 }, { 15139, 10, -4 }, { 5166, 10, -4 }, { -8485, 10, -4 }, { -2396, 10, -4 }, { 6298, 10, -4 }, { 2008, 10, -3 }, { 264, 10, -2 }, { 35242, 10, -4 }, { -5741, 10, -4 }, { 4648, 10, -4 }, { 20231, 10, -4 }, { 23765, 10, -4 }, { -21664, 10, -4 }, { -1816, 10, -3 }, { 18798, 10, -4 }, { -315, 10, -2 }, { -20896, 10, -4 }, { -41308, 10, -4 }, { -36055, 10, -4 }, { 3029, 10, -4 }, { -6759, 10, -4 }, { 12573, 10, -4 }, { -1179, 10, -3 }, { 25193, 10, -4 }, { 7448, 10, -4 }, { 12976, 10, -4 }, { 9912, 10, -4 }, { -14369, 10, -4 }, { -3541, 10, -4 } }, z { { 16156, 10, -4 }, { 34, 10, -3 }, { -2312, 10, -3 }, { 1041, 10, -3 }, { -9393, 10, -4 }, { 1175, 10, -4 }, { 2624, 10, -4 }, { 2213, 10, -4 }, { 887, 10, -3 }, { 1788, 10, -4 }, { 168, 10, -3 }, { 6881, 10, -4 }, { -6636, 10, -4 }, { -10588, 10, -4 }, { 13454, 10, -4 }, { -11082, 10, -4 }, { 691, 10, -4 }, { 12959, 10, -4 }, { 11252, 10, -4 }, { -16093, 10, -4 }, { 1689, 10, -4 }, { -11811, 10, -4 }, { 7514, 10, -4 }, { 5668, 10, -4 }, { 14582, 10, -4 }, { -4964, 10, -4 }, { -34673, 10, -4 }, { 12865, 10, -4 }, { -6683, 10, -4 }, { 2232, 10, -4 }, { -762, 10, -3 }, { 1311, 10, -3 }, { -7793, 10, -4 }, { 6793, 10, -4 }, { 19285, 10, -4 }, { 8858, 10, -4 }, { -19408, 10, -4 }, { 23078, 10, -4 }, { 1543, 10, -4 }, { 5534, 10, -4 }, { 2222, 10, -3 }, { 21777, 10, -4 }, { -26662, 10, -4 }, { 4862, 10, -4 }, { -19104, 10, -4 }, { 1821, 10, -3 }, { 3788, 10, -4 }, { 22892, 10, -4 }, { -11984, 10, -4 }, { -3616, 10, -3 }, { -34453, 10, -4 }, { -43337, 10, -4 }, { 19803, 10, -4 }, { -14965, 10, -4 }, { 892, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04178D6B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 834286, 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 { 55897, 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 { "10076449 9 18339088082549706150", "1100329 8 18340766047944535642", "11112662 9 18060139859729432911", "11421498 54 17131557132817943715", "11513181 2 17917714655554688383", "11578080 2 17679575637183612773", "12156800 1 17832734600138931606", "12422481 6 18335982055571836875", "13402501 40 18408605859701930771", "14787075 74 18202280329163996521", "14840074 17 18260830427376289717", "15297060 5 17632861940795891043", "17492 54 17969811672709649862", "20028762 73 18202281394601235918", "20511986 3 17988634195650361733", "20691752 17 17750778021185344714", "20764821 26 17678764425557509483", "21197605 99 18196659707929064675", "21304303 282 16383418982904845452", "21304304 249 18409730655833917346", "21421861 104 18199204901327222577", "21583282 1 17605291751369540004", "338550 245 18045222897746048659", "3680242 22 18410573959498166731", "392239 28 18271810077234269187", "4340502 62 18271524307359223873", "463206 1 18341332309903051211", "513532 50 17489040300353098678", "563151 248 16917058946053362358", "9896288 288 17414721969307863544" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59455, 10, -2 }, { 1217, 10, -2 }, { 358, 10, -2 }, { 195, 10, -2 }, { 1499, 10, -2 }, { 184, 10, -2 }, { -153, 10, -2 }, { 24, 10, -2 }, { 447, 10, -2 }, { -209, 10, -2 }, { -36, 10, -2 }, { 8, 10, -2 }, { -65, 10, -2 }, { -45, 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 { 1273915, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3305, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 43, 47, 215, 90, 94, 164, 106, 61, 131, 125, 207, 38, 149, 84, 198, 224, 120, 150, 37, 12, 142, 24, 143, 188, 102, 182, 118, 181, 170, 49, 42, 51, 126, 62, 141, 41, 30, 191, 176, 196, 87, 223, 15, 180, 55, 130, 103, 147, 185, 77, 213, 2, 169, 217, 165, 193, 189, 119, 107, 14, 89, 93, 222, 108, 221, 201, 167, 66, 109, 18, 140, 219, 23, 194, 128, 200, 178, 205, 204, 136, 13, 187, 112, 110, 65, 166, 156, 83, 168, 132, 214, 64, 153, 157, 161, 39, 203, 60, 216, 33, 137, 195, 211, 220, 95, 75, 21, 162, 127, 53, 6, 144, 197, 20, 59, 105, 175, 202, 210, 172, 85, 163, 81, 113, 67, 208, 104, 28, 174, 209, 115, 154, 133, 160, 190, 158, 74, 135, 186, 155, 212, 29, 31, 80, 171, 101, 123, 91, 148, 48, 98, 139, 44, 184, 134, 40, 27, 36, 129, 19, 69, 199, 76, 152, 70, 73, 78, 146, 114, 82, 17, 177, 57, 79, 71, 25, 7, 58, 16, 179, 45, 68, 4, 100, 159, 183, 192, 26, 34, 225, 206, 151, 9, 88, 122, 96, 11, 50, 124, 8, 52, 32, 97, 173, 86, 46, 54, 72, 145, 56, 138, 116, 92, 10, 63, 117, 121, 22, 1, 99, 5, 218, 35, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.08", "10 0.2", "11 -0.14", "12 0.04", "13 0.23", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.42", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "32 0.36", "37 0.15", "38 0.15", "39 0.36", "4 -0.9", "40 0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.57", "53 0.15", "54 0.15", "55 0.15", "6 -0.99", "7 0.45", "8 0.41", "9 0.27" } }, { 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 { 9, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 1 5 10 12 13 rings", "6 11 14 15 16 17 18 rings", "6 12 13 19 20 21 22 rings", "6 24 25 26 28 29 30 rings" } } }, count { heavy-atom 30, 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 1 } } }