PC-Compounds ::= { { id { id cid 53300142 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 11, 12, 9, 10, 6, 8, 10, 9, 16, 36, 7, 9, 30, 11, 14, 13, 31, 32, 12, 15, 33, 34, 19, 20, 17, 35, 18, 37, 21, 38, 39, 18, 40, 41, 22, 42, 23, 43, 25, 26, 24, 44, 24, 45, 46, 27, 47, 28, 48, 29, 49, 29, 50, 51 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 30, 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 }, conformers { { x { { -39279, 10, -4 }, { 1974, 10, -4 }, { -22256, 10, -4 }, { -1409, 10, -3 }, { 1411, 10, -4 }, { -12313, 10, -4 }, { -24919, 10, -4 }, { -7243, 10, -4 }, { -2304, 10, -4 }, { -21228, 10, -4 }, { -36852, 10, -4 }, { -28086, 10, -4 }, { 6981, 10, -4 }, { -24473, 10, -4 }, { -48004, 10, -4 }, { 11085, 10, -4 }, { -35526, 10, -4 }, { -47346, 10, -4 }, { 10025, 10, -4 }, { 17152, 10, -4 }, { 2506, 10, -3 }, { 23242, 10, -4 }, { 30368, 10, -4 }, { 33412, 10, -4 }, { 30142, 10, -4 }, { 32962, 10, -4 }, { 43127, 10, -4 }, { 45947, 10, -4 }, { 5103, 10, -3 }, { -7513, 10, -4 }, { -7808, 10, -4 }, { -12612, 10, -4 }, { -21554, 10, -4 }, { -31906, 10, -4 }, { -15632, 10, -4 }, { -1635, 10, -4 }, { -57315, 10, -4 }, { 10447, 10, -4 }, { 8226, 10, -4 }, { -34922, 10, -4 }, { -56033, 10, -4 }, { 2226, 10, -4 }, { 14947, 10, -4 }, { 25615, 10, -4 }, { 38295, 10, -4 }, { 43705, 10, -4 }, { 24077, 10, -4 }, { 29144, 10, -4 }, { 47083, 10, -4 }, { 521, 10, -2 }, { 61138, 10, -4 } }, y { { 5433, 10, -4 }, { 3186, 10, -4 }, { 32807, 10, -4 }, { 14467, 10, -4 }, { -17713, 10, -4 }, { -66, 10, -4 }, { -8454, 10, -4 }, { 22707, 10, -4 }, { -4479, 10, -4 }, { 20629, 10, -4 }, { -548, 10, -3 }, { 11192, 10, -4 }, { 25521, 10, -4 }, { -20365, 10, -4 }, { -13923, 10, -4 }, { -24322, 10, -4 }, { -28809, 10, -4 }, { -2554, 10, -3 }, { 36793, 10, -4 }, { 16863, 10, -4 }, { -22952, 10, -4 }, { 39406, 10, -4 }, { 19475, 10, -4 }, { 30748, 10, -4 }, { -325, 10, -2 }, { -12132, 10, -4 }, { -31227, 10, -4 }, { -10858, 10, -4 }, { -20406, 10, -4 }, { -1691, 10, -4 }, { 17911, 10, -4 }, { 32217, 10, -4 }, { 3704, 10, -4 }, { 17168, 10, -4 }, { -2299, 10, -3 }, { -22957, 10, -4 }, { -11488, 10, -4 }, { -20216, 10, -4 }, { -34882, 10, -4 }, { -37801, 10, -4 }, { -31994, 10, -4 }, { 43658, 10, -4 }, { 807, 10, -3 }, { 48188, 10, -4 }, { 12779, 10, -4 }, { 32787, 10, -4 }, { -40965, 10, -4 }, { -4627, 10, -4 }, { -38656, 10, -4 }, { -2431, 10, -4 }, { -1941, 10, -3 } }, z { { 9925, 10, -4 }, { 14251, 10, -4 }, { 8344, 10, -4 }, { -3452, 10, -4 }, { 401, 10, -3 }, { -4614, 10, -4 }, { -4726, 10, -4 }, { -13359, 10, -4 }, { 566, 10, -3 }, { 6793, 10, -4 }, { 2037, 10, -4 }, { 16337, 10, -4 }, { -9463, 10, -4 }, { -1231, 10, -3 }, { 713, 10, -4 }, { 1247, 10, -3 }, { -1341, 10, -3 }, { -6932, 10, -4 }, { -1831, 10, -4 }, { -13478, 10, -4 }, { 7157, 10, -4 }, { 1785, 10, -4 }, { -9863, 10, -4 }, { -2231, 10, -4 }, { -1651, 10, -4 }, { 11032, 10, -4 }, { -6584, 10, -4 }, { 6099, 10, -4 }, { -2709, 10, -4 }, { -1437, 10, -3 }, { -23207, 10, -4 }, { -14456, 10, -4 }, { 20854, 10, -4 }, { 24699, 10, -4 }, { -18079, 10, -4 }, { -4074, 10, -4 }, { 579, 10, -3 }, { 22617, 10, -4 }, { 13116, 10, -4 }, { -19467, 10, -4 }, { -7808, 10, -4 }, { 134, 10, -3 }, { -19469, 10, -4 }, { 7718, 10, -4 }, { -13058, 10, -4 }, { 57, 10, -3 }, { -476, 10, -3 }, { 17898, 10, -4 }, { -13448, 10, -4 }, { 9115, 10, -4 }, { -6553, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D4BAE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 935119, 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 { 40606, 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 { "10190108 129 17110451243300300731", "10369192 42 17342904296722706378", "1100329 8 18265899064554325801", "11135609 187 18045780358182951756", "13009979 54 18272657852750718395", "133893 2 17749116616303232956", "1361 2 18266455589347396634", "14790565 3 17256805590742114276", "14955137 171 18121241808159897211", "15876981 60 18118132372798648846", "1813 80 18334847308043297187", "19930381 70 18336824311838922244", "20028762 73 18054224608027057740", "20101258 96 18264220131335646843", "20775438 99 17615632554700989901", "21033648 29 17626651713936900705", "21421861 104 18341346577278019181", "21857420 4 16047260826611424686", "23559900 14 18340473518054197595", "23566358 27 18411141376349223355", "25147074 1 18202005478066170699", "463206 1 18193554708266050086", "6287921 2 18342167891173838978", "70251023 43 18408317791908534475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 92, 10, -1 }, { 547, 10, -2 }, { 134, 10, -2 }, { 89, 10, -2 }, { 231, 10, -2 }, { -6, 10, -2 }, { -748, 10, -2 }, { 47, 10, -2 }, { -419, 10, -2 }, { 71, 10, -2 }, { 37, 10, -2 }, { 3, 10, -2 }, { -187, 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 { 1242179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3037, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 45, 221, 77, 122, 224, 89, 201, 195, 150, 207, 34, 132, 211, 218, 188, 64, 193, 210, 93, 219, 137, 217, 15, 131, 144, 22, 163, 216, 161, 60, 146, 35, 170, 110, 148, 167, 46, 124, 184, 183, 115, 189, 17, 180, 199, 75, 54, 107, 94, 8, 166, 200, 65, 213, 111, 175, 101, 61, 55, 145, 90, 138, 194, 185, 52, 157, 160, 172, 208, 203, 44, 104, 80, 135, 86, 96, 225, 152, 102, 56, 143, 162, 28, 43, 222, 47, 25, 133, 182, 85, 176, 97, 155, 13, 190, 19, 7, 87, 154, 156, 48, 191, 112, 147, 206, 139, 223, 136, 127, 40, 171, 71, 32, 123, 78, 82, 198, 31, 59, 33, 84, 38, 118, 109, 158, 192, 212, 142, 74, 29, 116, 186, 226, 72, 36, 173, 108, 105, 134, 149, 205, 187, 14, 117, 164, 62, 181, 215, 177, 20, 159, 57, 140, 81, 53, 70, 103, 39, 168, 68, 79, 91, 141, 83, 23, 6, 174, 88, 153, 26, 196, 11, 119, 67, 121, 220, 120, 92, 179, 49, 27, 30, 165, 42, 169, 130, 178, 95, 76, 106, 100, 73, 1, 2, 18, 151, 128, 66, 41, 50, 113, 12, 63, 197, 21, 114, 99, 10, 209, 126, 5, 204, 202, 37, 51, 16, 214, 58, 129, 24, 125, 98, 69, 4, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "10 0.57", "11 0.08", "12 0.34", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.44", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "35 0.15", "36 0.37", "37 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 0.5", "7 -0.14", "8 0.44", "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 { 68, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 13 19 20 22 23 24 rings", "6 21 25 26 27 28 29 rings", "6 7 11 14 15 17 18 rings", "7 1 4 6 7 10 11 12 rings" } } }, count { heavy-atom 29, 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 4 } } }