PC-Compound ::= { id { id cid 54644179 }, 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 }, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 11, 13, 16, 48, 18, 23, 33, 10, 18, 45, 8, 17, 19, 18, 21, 50, 9, 20, 12, 13, 34, 14, 15, 35, 14, 36, 37, 16, 38, 39, 40, 17, 41, 42, 43, 44, 46, 47, 20, 49, 22, 23, 24, 25, 26, 27, 28, 51, 30, 52, 31, 53, 29, 54, 29, 55, 56, 32, 57, 32, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 12, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 15, bottom 14, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 16, below 38, 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 }, conformers { { x { { 4979, 10, -4 }, { 1066, 10, -3 }, { -35416, 10, -4 }, { -63571, 10, -4 }, { -21993, 10, -4 }, { 36852, 10, -4 }, { -44731, 10, -4 }, { 4517, 10, -3 }, { 55086, 10, -4 }, { -9347, 10, -4 }, { 9675, 10, -4 }, { -5683, 10, -4 }, { 1943, 10, -4 }, { -1107, 10, -4 }, { 13359, 10, -4 }, { -1405, 10, -4 }, { 2445, 10, -3 }, { -34314, 10, -4 }, { 41198, 10, -4 }, { 52804, 10, -4 }, { -58628, 10, -4 }, { 61284, 10, -4 }, { -67781, 10, -4 }, { -63151, 10, -4 }, { 5585, 10, -3 }, { 74991, 10, -4 }, { -81456, 10, -4 }, { -76827, 10, -4 }, { -8598, 10, -3 }, { 64127, 10, -4 }, { 83268, 10, -4 }, { 77835, 10, -4 }, { -6214, 10, -3 }, { -10618, 10, -4 }, { 18455, 10, -4 }, { 2494, 10, -4 }, { -14111, 10, -4 }, { 11033, 10, -4 }, { -9782, 10, -4 }, { 2623, 10, -4 }, { 4634, 10, -4 }, { 16575, 10, -4 }, { -7781, 10, -4 }, { -6284, 10, -4 }, { -21935, 10, -4 }, { 27602, 10, -4 }, { 21566, 10, -4 }, { 8297, 10, -4 }, { 35852, 10, -4 }, { -42099, 10, -4 }, { -56745, 10, -4 }, { 45196, 10, -4 }, { 7945, 10, -3 }, { -88647, 10, -4 }, { -80364, 10, -4 }, { -96629, 10, -4 }, { 59896, 10, -4 }, { 93944, 10, -4 }, { 84279, 10, -4 }, { -58327, 10, -4 }, { -5503, 10, -3 }, { -71837, 10, -4 } }, y { { 7251, 10, -4 }, { -14184, 10, -4 }, { -18605, 10, -4 }, { 13791, 10, -4 }, { -3516, 10, -4 }, { 21175, 10, -4 }, { -2029, 10, -4 }, { 26666, 10, -4 }, { 18049, 10, -4 }, { -8628, 10, -4 }, { 13244, 10, -4 }, { -1901, 10, -4 }, { -6658, 10, -4 }, { 1252, 10, -3 }, { 27689, 10, -4 }, { -1233, 10, -3 }, { 28484, 10, -4 }, { -9006, 10, -4 }, { 8925, 10, -4 }, { 7131, 10, -4 }, { -4424, 10, -4 }, { -4335, 10, -4 }, { 3542, 10, -4 }, { -14862, 10, -4 }, { -16856, 10, -4 }, { -3023, 10, -4 }, { 1069, 10, -4 }, { -17335, 10, -4 }, { -9369, 10, -4 }, { -28066, 10, -4 }, { -14231, 10, -4 }, { -26753, 10, -4 }, { 26574, 10, -4 }, { -19372, 10, -4 }, { 7727, 10, -4 }, { -7516, 10, -4 }, { -2107, 10, -4 }, { -11628, 10, -4 }, { 18532, 10, -4 }, { 16678, 10, -4 }, { 33085, 10, -4 }, { 32748, 10, -4 }, { -5527, 10, -4 }, { -22091, 10, -4 }, { 4883, 10, -4 }, { 38826, 10, -4 }, { 24006, 10, -4 }, { -17828, 10, -4 }, { 2953, 10, -4 }, { 5688, 10, -4 }, { -21477, 10, -4 }, { -18244, 10, -4 }, { 6643, 10, -4 }, { 7227, 10, -4 }, { -25459, 10, -4 }, { -11295, 10, -4 }, { -37821, 10, -4 }, { -13211, 10, -4 }, { -3548, 10, -3 }, { 3357, 10, -3 }, { 26134, 10, -4 }, { 30202, 10, -4 } }, z { { -5475, 10, -4 }, { -24837, 10, -4 }, { 1277, 10, -3 }, { -14724, 10, -4 }, { 1529, 10, -4 }, { -2462, 10, -4 }, { -997, 10, -4 }, { 6539, 10, -4 }, { 8513, 10, -4 }, { 6349, 10, -4 }, { 6644, 10, -4 }, { 19605, 10, -4 }, { -3906, 10, -4 }, { 17467, 10, -4 }, { 3553, 10, -4 }, { -17658, 10, -4 }, { -6933, 10, -4 }, { 5181, 10, -4 }, { -6492, 10, -4 }, { 607, 10, -4 }, { 94, 10, -4 }, { -74, 10, -4 }, { -6784, 10, -4 }, { 8167, 10, -4 }, { -2953, 10, -4 }, { 214, 10, -3 }, { -5593, 10, -4 }, { 936, 10, -3 }, { 248, 10, -3 }, { -3615, 10, -4 }, { 1477, 10, -4 }, { -1401, 10, -4 }, { -857, 10, -3 }, { 817, 10, -3 }, { 10196, 10, -4 }, { 24304, 10, -4 }, { 26613, 10, -4 }, { -235, 10, -4 }, { 14465, 10, -4 }, { 26895, 10, -4 }, { -327, 10, -4 }, { 12736, 10, -4 }, { -23394, 10, -4 }, { -168, 10, -2 }, { -418, 10, -3 }, { -8682, 10, -4 }, { -165, 10, -2 }, { -33537, 10, -4 }, { -1375, 10, -3 }, { -7072, 10, -4 }, { 13815, 10, -4 }, { -4619, 10, -4 }, { 4365, 10, -4 }, { -10927, 10, -4 }, { 15642, 10, -4 }, { 3408, 10, -4 }, { -583, 10, -3 }, { 3195, 10, -4 }, { -1913, 10, -4 }, { -16058, 10, -4 }, { -26, 10, -3 }, { -5015, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341CDD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 855991, 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 { 55877, 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 { "10580692 12 18334576879990997001", "10670039 82 18113330896046746941", "10674148 151 17095238134171727864", "10917259 69 18118961387001461117", "11135926 11 16917068841874368263", "11374522 155 11311473824231599402", "11374522 175 18337953372663321163", "11719270 70 17775009002719976327", "11828042 163 17979641135149105821", "12144600 37 18189339133852142451", "12592606 108 18410012134936835834", "13008946 282 16988269997980211392", "13533116 47 18272934955804039240", "13782708 43 18193002732270769667", "13811026 1 18409446977190570904", "13914758 101 18335422331123037064", "14117953 113 18272657831629589430", "14216079 64 18410575072643515858", "14849402 71 11530486627609946655", "14856354 85 14345797162973734355", "15183329 4 18113898251750189401", "15475509 8 16732703852524274796", "19315958 150 18272083964032799392", "19841028 212 18408602540362728322", "24771293 8 12535623877579550370", "249057 3 18410293631399198734", "4098825 35 18411983547207430625", "4144715 1 17823424970904804937", "59682541 35 11600002167500576815", "6081469 158 18186802448878708142" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63074, 10, -2 }, { 2758, 10, -2 }, { 302, 10, -2 }, { 137, 10, -2 }, { 1309, 10, -2 }, { 124, 10, -2 }, { 15, 10, -2 }, { -1268, 10, -2 }, { 124, 10, -2 }, { -355, 10, -2 }, { 14, 10, -2 }, { 8, 10, -1 }, { -11, 10, -2 }, { 24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1341018, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 121, 119, 49, 115, 93, 52, 43, 44, 109, 46, 65, 15, 99, 96, 74, 123, 107, 98, 111, 118, 45, 125, 124, 106, 59, 122, 76, 19, 97, 63, 120, 104, 88, 112, 57, 105, 87, 72, 33, 113, 114, 16, 101, 20, 58, 116, 71, 40, 14, 102, 39, 17, 73, 68, 84, 10, 78, 70, 117, 85, 95, 48, 55, 61, 35, 26, 103, 50, 94, 51, 110, 90, 34, 53, 89, 83, 100, 67, 91, 38, 92, 42, 108, 86, 2, 9, 69, 47, 64, 7, 18, 28, 31, 25, 60, 81, 75, 13, 56, 54, 32, 21, 27, 79, 12, 37, 11, 82, 36, 4, 80, 29, 22, 66, 5, 41, 77, 62, 6, 24, 30, 23, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 -0.56", "10 0.3", "11 0.28", "13 0.28", "16 0.28", "17 0.26", "18 0.69", "19 -0.3", "2 -0.68", "20 0.17", "21 0.12", "22 0.05", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.36", "45 0.37", "48 0.4", "49 0.15", "5 -0.73", "50 0.37", "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 0.31", "7 -0.55", "8 -0.42", "9 -0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 8 9 19 20 rings", "6 1 10 11 12 13 14 rings", "6 21 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings" } } }, count { heavy-atom 33, 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 3 } }