PC-Compounds ::= { { id { id cid 62466032 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20 }, aid2 { 10, 14, 21, 6, 9, 26, 9, 15, 21, 39, 40, 7, 22, 23, 13, 24, 25, 10, 11, 12, 11, 27, 28, 29, 15, 30, 31, 32, 33, 16, 17, 34, 19, 35, 20, 36, 19, 20, 21, 37, 38 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 4442, 10, -4 }, { 65051, 10, -4 }, { -4772, 10, -3 }, { -42951, 10, -4 }, { 65598, 10, -4 }, { -44291, 10, -4 }, { -5664, 10, -3 }, { -16317, 10, -4 }, { -38629, 10, -4 }, { -2113, 10, -4 }, { -25553, 10, -4 }, { -20383, 10, -4 }, { -53636, 10, -4 }, { 17754, 10, -4 }, { -33691, 10, -4 }, { 24846, 10, -4 }, { 24218, 10, -4 }, { 44861, 10, -4 }, { 38398, 10, -4 }, { 3777, 10, -3 }, { 58987, 10, -4 }, { -36868, 10, -4 }, { -40073, 10, -4 }, { -64317, 10, -4 }, { -60971, 10, -4 }, { -57257, 10, -4 }, { -2007, 10, -4 }, { 2754, 10, -4 }, { -22138, 10, -4 }, { -13467, 10, -4 }, { -49694, 10, -4 }, { -62753, 10, -4 }, { -4627, 10, -3 }, { -37367, 10, -4 }, { 19851, 10, -4 }, { 19348, 10, -4 }, { 43266, 10, -4 }, { 42589, 10, -4 }, { 61465, 10, -4 }, { 75481, 10, -4 } }, y { { -511, 10, -3 }, { 3891, 10, -4 }, { 3755, 10, -4 }, { -19202, 10, -4 }, { 12568, 10, -4 }, { 175, 10, -2 }, { 26412, 10, -4 }, { -13957, 10, -4 }, { -6697, 10, -4 }, { -11167, 10, -4 }, { -3576, 10, -4 }, { -26958, 10, -4 }, { 40974, 10, -4 }, { -225, 10, -3 }, { -29033, 10, -4 }, { 3696, 10, -4 }, { -5283, 10, -4 }, { 3575, 10, -4 }, { 6608, 10, -4 }, { -2371, 10, -4 }, { 6625, 10, -4 }, { 21097, 10, -4 }, { 18419, 10, -4 }, { 22728, 10, -4 }, { 25815, 10, -4 }, { 1392, 10, -4 }, { -4499, 10, -4 }, { -20645, 10, -4 }, { 6481, 10, -4 }, { -35307, 10, -4 }, { 41964, 10, -4 }, { 46985, 10, -4 }, { 45099, 10, -4 }, { -38986, 10, -4 }, { 6075, 10, -4 }, { -985, 10, -3 }, { 11214, 10, -4 }, { -4812, 10, -4 }, { 15084, 10, -4 }, { 14735, 10, -4 } }, z { { -4545, 10, -4 }, { 12192, 10, -4 }, { -1433, 10, -4 }, { -3706, 10, -4 }, { -9027, 10, -4 }, { 1319, 10, -4 }, { 513, 10, -4 }, { 2967, 10, -4 }, { -927, 10, -4 }, { 6531, 10, -4 }, { 2428, 10, -4 }, { 175, 10, -4 }, { 3783, 10, -4 }, { -3025, 10, -4 }, { -308, 10, -3 }, { -13463, 10, -4 }, { 8959, 10, -4 }, { 68, 10, -4 }, { -11916, 10, -4 }, { 10504, 10, -4 }, { 1684, 10, -4 }, { -591, 10, -3 }, { 11404, 10, -4 }, { 7431, 10, -4 }, { -9549, 10, -4 }, { -3928, 10, -4 }, { 15258, 10, -4 }, { 9186, 10, -4 }, { 461, 10, -3 }, { 474, 10, -4 }, { 13947, 10, -4 }, { 3062, 10, -4 }, { -3183, 10, -4 }, { -5349, 10, -4 }, { -22815, 10, -4 }, { 17504, 10, -4 }, { -20427, 10, -4 }, { 19936, 10, -4 }, { -17912, 10, -4 }, { -8174, 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 "03B927F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 675884, 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 { 40595, 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 { "10411042 1 17979071919270967871", "105312 117 18343301444881195247", "10595046 47 18262517134301443942", "10906281 52 17531541957544419222", "11089746 13 18336259141482244116", "11315181 36 18041557069674950798", "12107183 9 18118675518235816314", "12236239 1 18040994085762646346", "12390115 104 18271817766201577585", "12616971 3 17167865279131776036", "13073987 5 18334857220849058467", "13167372 99 18334012792172273288", "13177829 73 18335139782436150765", "14251764 38 18267021850146025521", "14251764 75 17911528589111187225", "14294032 229 18272370863748032395", "14598715 104 17917131910682282800", "15238133 3 18334300864118589084", "155225 5 18269557126713344329", "15803439 3 16772937113927117253", "16079462 125 17560794459715873738", "16120349 189 18189330166118768573", "17844677 252 18267870656184619584", "19489759 90 18271243923246157970", "20621476 66 18409452449153343153", "20645477 56 18273219707730260563", "21033648 29 17703213109845060458", "21033650 10 18264795257552864374", "21421861 104 17677883540433581194", "21426921 1 18339923831171256871", "21623969 137 14129053703996749680", "23081809 10 18040432239821418426", "23402539 116 18337104670092624086", "23522609 53 17677350380515860348", "23557571 272 18201442518483409306", "23559900 14 18131360678638375374", "23569914 152 16480802212501715908", "270888 7 18266740174160257825", "441001 317 18412262865245304275", "5104073 3 17023466481765683368", "5283173 99 18343300392007845088", "542803 24 18188207710432480482", "6299153 45 18190457160830275850", "6327066 14 18264202522861393693", "6328613 192 18187650253853280332", "636775 72 18339639057617887472", "7062679 6 18335423460609959909", "7808743 9 18410291372673415809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 1651, 10, -2 }, { 324, 10, -2 }, { 1, 10, 0 }, { 1083, 10, -2 }, { 158, 10, -2 }, { -5, 10, -2 }, { 1276, 10, -2 }, { 6, 10, -1 }, { -908, 10, -2 }, { 1, 10, -1 }, { 129, 10, -2 }, { 9, 10, -2 }, { -114, 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 { 852222, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 228, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 195, 294, 179, 230, 184, 47, 199, 36, 198, 143, 217, 14, 266, 167, 190, 233, 77, 185, 2, 182, 192, 263, 268, 133, 51, 38, 314, 188, 201, 129, 65, 118, 150, 169, 109, 214, 298, 4, 302, 323, 148, 121, 216, 66, 171, 208, 319, 16, 256, 82, 262, 105, 3, 225, 305, 59, 43, 289, 197, 67, 33, 203, 137, 165, 97, 249, 113, 89, 73, 135, 187, 94, 158, 127, 57, 215, 173, 220, 13, 189, 140, 193, 209, 234, 286, 50, 52, 240, 17, 101, 309, 102, 96, 78, 252, 307, 147, 273, 321, 155, 11, 69, 228, 72, 317, 145, 219, 280, 293, 35, 303, 106, 320, 269, 164, 42, 259, 45, 70, 237, 253, 316, 170, 239, 103, 186, 226, 132, 84, 64, 258, 180, 114, 112, 80, 206, 204, 10, 177, 144, 131, 310, 260, 108, 56, 210, 311, 119, 93, 120, 175, 227, 128, 248, 251, 26, 20, 255, 60, 107, 231, 125, 40, 244, 98, 83, 28, 304, 25, 296, 274, 202, 181, 174, 235, 149, 224, 218, 23, 265, 222, 241, 7, 272, 267, 62, 157, 176, 191, 90, 34, 315, 53, 276, 238, 32, 154, 166, 221, 30, 163, 71, 19, 37, 245, 246, 156, 212, 146, 117, 313, 141, 271, 168, 54, 229, 322, 12, 152, 178, 232, 39, 183, 223, 136, 124, 91, 279, 61, 300, 283, 297, 162, 116, 159, 242, 111, 88, 48, 74, 99, 261, 31, 200, 9, 138, 81, 110, 205, 194, 207, 250, 211, 312, 86, 123, 264, 75, 247, 275, 104, 243, 41, 151, 288, 160, 282, 134, 76, 153, 122, 318, 68, 85, 161, 295, 236, 46, 290, 172, 270, 8, 324, 95, 142, 254, 58, 100, 126, 29, 257, 87, 21, 5, 130, 27, 55, 79, 301, 44, 63, 277, 115, 6, 308, 196, 15, 22, 92, 139, 278, 213, 287, 18, 24, 49, 292, 299, 284, 285, 306, 281, 291 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.42", "11 -0.15", "12 -0.15", "14 0.08", "15 0.16", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.54", "26 0.4", "29 0.15", "3 -0.87", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.62", "40 0.37", "5 -0.8", "6 0.37", "8 -0.14", "9 0.41" } }, { 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 { 7, 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 { "8", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 donor", "1 5 donor", "3 3 4 9 cation", "6 14 16 17 18 19 20 rings", "6 4 8 9 11 12 15 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }