PC-Compounds ::= { { id { id cid 52177120 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 16, 10, 13, 6, 10, 28, 12, 13, 32, 7, 8, 22, 9, 23, 24, 25, 26, 27, 11, 13, 15, 29, 14, 30, 31, 17, 18, 16, 33, 34, 19, 35, 20, 36, 21, 37, 21, 38, 39 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 22, 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 }, conformers { { x { { -26362, 10, -4 }, { -15536, 10, -4 }, { 12654, 10, -4 }, { -13479, 10, -4 }, { 8191, 10, -4 }, { -27007, 10, -4 }, { -3106, 10, -3 }, { -28346, 10, -4 }, { -29896, 10, -4 }, { -9249, 10, -4 }, { -31704, 10, -4 }, { 21467, 10, -4 }, { 5257, 10, -4 }, { 29354, 10, -4 }, { -29118, 10, -4 }, { -25911, 10, -4 }, { 37145, 10, -4 }, { 28892, 10, -4 }, { 44474, 10, -4 }, { 3622, 10, -3 }, { 44012, 10, -4 }, { -33669, 10, -4 }, { -4143, 10, -3 }, { -2475, 10, -3 }, { -25799, 10, -4 }, { -38598, 10, -4 }, { -21638, 10, -4 }, { -6696, 10, -4 }, { -34545, 10, -4 }, { 20396, 10, -4 }, { 26692, 10, -4 }, { 774, 10, -4 }, { -29537, 10, -4 }, { -23208, 10, -4 }, { 37615, 10, -4 }, { 22842, 10, -4 }, { 50542, 10, -4 }, { 35855, 10, -4 }, { 49716, 10, -4 } }, y { { 24891, 10, -4 }, { -30244, 10, -4 }, { -29343, 10, -4 }, { -12307, 10, -4 }, { -7584, 10, -4 }, { -11944, 10, -4 }, { 2319, 10, -4 }, { -21484, 10, -4 }, { 12218, 10, -4 }, { -21387, 10, -4 }, { 11194, 10, -4 }, { -3873, 10, -4 }, { -19872, 10, -4 }, { 2567, 10, -4 }, { 24064, 10, -4 }, { 32036, 10, -4 }, { -5278, 10, -4 }, { 16398, 10, -4 }, { 707, 10, -4 }, { 22384, 10, -4 }, { 14538, 10, -4 }, { -15507, 10, -4 }, { 2389, 10, -4 }, { 5765, 10, -4 }, { -31734, 10, -4 }, { -2153, 10, -3 }, { -18633, 10, -4 }, { -5896, 10, -4 }, { 2325, 10, -4 }, { 2983, 10, -4 }, { -12766, 10, -4 }, { -713, 10, -4 }, { 27146, 10, -4 }, { 42442, 10, -4 }, { -16061, 10, -4 }, { 22616, 10, -4 }, { -5401, 10, -4 }, { 33152, 10, -4 }, { 19199, 10, -4 } }, z { { -6591, 10, -4 }, { 9555, 10, -4 }, { 5259, 10, -4 }, { -545, 10, -3 }, { 12859, 10, -4 }, { -10493, 10, -4 }, { -14532, 10, -4 }, { -22321, 10, -4 }, { -3185, 10, -4 }, { 3987, 10, -4 }, { 10413, 10, -4 }, { 17162, 10, -4 }, { 74, 10, -2 }, { 6129, 10, -4 }, { 15701, 10, -4 }, { 4958, 10, -4 }, { -2376, 10, -4 }, { 4384, 10, -4 }, { -12625, 10, -4 }, { -5864, 10, -4 }, { -14369, 10, -4 }, { -2531, 10, -4 }, { -18099, 10, -4 }, { -22829, 10, -4 }, { -19409, 10, -4 }, { -26165, 10, -4 }, { -30504, 10, -4 }, { -9475, 10, -4 }, { 15894, 10, -4 }, { 25644, 10, -4 }, { 20885, 10, -4 }, { 13884, 10, -4 }, { 26047, 10, -4 }, { 3913, 10, -4 }, { -1121, 10, -4 }, { 10929, 10, -4 }, { -19244, 10, -4 }, { -7228, 10, -4 }, { -22349, 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 "031C28E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 250675, 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 { 35527, 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 { "10498660 4 18262507208172807877", "12173636 292 18336553827562430194", "12539773 59 18266734860694395797", "13828863 39 16517407407006077236", "13899415 154 18196925785843476183", "13931106 250 10159434071682428787", "14123250 116 18411138047601836845", "14251751 93 18342463607819082165", "14251757 17 17344650161519404636", "14713325 29 18190480409399039274", "14787075 74 18189321516123160023", "15183329 4 18040156215527705806", "15342168 16 18114461163412596453", "15475509 8 17345175879292997719", "15664445 248 16622597830522233039", "20510252 161 17972035005074467178", "20775438 99 16038828770258248766", "21095088 737 18263919024015972512", "21864079 5 18334292054739562672", "22182937 141 18335432295499813834", "22749437 52 18261377988467267868", "22907989 373 18193565685975468934", "235170 7 16988277711313582196", "2637199 183 18337685109152705608", "3459 83 18263363599863326526", "469060 322 16154838044561673977", "474 4 18117833313903508979", "5048184 11 18338235955582864333", "5161694 15 16559029363730036360", "5895379 119 18413100672280089120" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4046, 10, -1 }, { 861, 10, -2 }, { 377, 10, -2 }, { 176, 10, -2 }, { 631, 10, -2 }, { 1, 10, -1 }, { -29, 10, -2 }, { 45, 10, -1 }, { -327, 10, -2 }, { -299, 10, -2 }, { 55, 10, -2 }, { -41, 10, -2 }, { -38, 10, -2 }, { -199, 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 { 845941, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 229, 10, 0 } } } } }, 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 { 1, 278, 208, 290, 320, 217, 308, 57, 237, 211, 121, 161, 302, 271, 230, 148, 158, 120, 111, 128, 93, 150, 193, 25, 261, 240, 171, 275, 14, 306, 71, 299, 23, 227, 322, 197, 309, 63, 51, 66, 247, 152, 13, 313, 56, 282, 160, 203, 215, 251, 298, 318, 155, 179, 48, 234, 29, 276, 265, 34, 210, 233, 16, 222, 2, 229, 310, 117, 101, 253, 9, 64, 140, 180, 47, 305, 36, 199, 146, 249, 83, 236, 22, 205, 30, 153, 196, 39, 274, 312, 263, 293, 162, 194, 17, 195, 95, 200, 185, 110, 189, 323, 273, 112, 73, 177, 169, 86, 192, 232, 303, 44, 307, 168, 122, 32, 256, 94, 269, 300, 228, 144, 62, 157, 88, 285, 109, 242, 11, 65, 124, 321, 91, 37, 319, 213, 245, 139, 325, 118, 96, 89, 106, 207, 226, 77, 46, 84, 235, 254, 75, 277, 288, 99, 289, 212, 97, 7, 206, 204, 3, 24, 281, 129, 70, 145, 102, 142, 69, 262, 164, 183, 324, 156, 58, 78, 259, 172, 188, 176, 314, 154, 76, 38, 287, 292, 184, 316, 286, 119, 123, 134, 107, 214, 80, 181, 113, 239, 315, 198, 98, 223, 165, 4, 219, 59, 33, 270, 31, 67, 221, 26, 267, 10, 68, 103, 209, 130, 163, 294, 137, 201, 138, 218, 244, 191, 257, 141, 35, 266, 224, 241, 280, 133, 90, 79, 131, 258, 147, 19, 187, 27, 40, 225, 105, 74, 268, 246, 127, 202, 52, 159, 220, 296, 190, 297, 311, 231, 108, 216, 167, 260, 18, 173, 301, 87, 272, 182, 317, 238, 54, 136, 115, 20, 61, 248, 81, 50, 279, 284, 151, 116, 12, 100, 45, 41, 15, 6, 243, 53, 149, 28, 114, 166, 250, 49, 264, 255, 132, 21, 55, 143, 175, 186, 126, 178, 43, 295, 82, 72, 252, 170, 42, 291, 125, 283, 5, 135, 85, 174, 304, 8, 92, 60, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.28", "10 0.63", "11 -0.15", "12 0.44", "13 0.63", "14 -0.14", "15 -0.15", "16 -0.01", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "28 0.37", "29 0.15", "3 -0.57", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "5 -0.73", "6 0.3", "7 0.18", "9 -0.04" } }, { 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 { 8, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 9 11 15 16 rings", "6 14 17 18 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }