PC-Compounds ::= { { id { id cid 16190293 }, 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 }, element { cl, o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 16, 16, 16, 16, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 21, 7, 12, 15, 26, 19, 27, 8, 9, 11, 12, 17, 17, 10, 28, 29, 12, 30, 31, 13, 14, 32, 33, 34, 15, 35, 18, 36, 19, 17, 20, 37, 38, 19, 39, 21, 22, 23, 24, 40, 25, 41, 25, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 16233, 10, -4 }, { 27939, 10, -4 }, { -37458, 10, -4 }, { -52885, 10, -4 }, { -5955, 10, -4 }, { 20818, 10, -4 }, { 38016, 10, -4 }, { -6608, 10, -4 }, { 6369, 10, -4 }, { -18943, 10, -4 }, { -1763, 10, -3 }, { 18479, 10, -4 }, { -22522, 10, -4 }, { -2658, 10, -3 }, { -33954, 10, -4 }, { 40416, 10, -4 }, { 3308, 10, -3 }, { -3801, 10, -3 }, { -41697, 10, -4 }, { 36387, 10, -4 }, { 25637, 10, -4 }, { 4386, 10, -3 }, { 22238, 10, -4 }, { 40461, 10, -4 }, { 2965, 10, -3 }, { -32174, 10, -4 }, { -65167, 10, -4 }, { 181, 10, -3 }, { -6352, 10, -4 }, { 7098, 10, -4 }, { 6524, 10, -4 }, { -18663, 10, -4 }, { -27008, 10, -4 }, { -1676, 10, -3 }, { -16501, 10, -4 }, { -23807, 10, -4 }, { 51253, 10, -4 }, { 38568, 10, -4 }, { -43991, 10, -4 }, { 52302, 10, -4 }, { 13837, 10, -4 }, { 46231, 10, -4 }, { 27003, 10, -4 }, { -21237, 10, -4 }, { -35485, 10, -4 }, { -35895, 10, -4 }, { -73116, 10, -4 }, { -64633, 10, -4 }, { -67551, 10, -4 } }, y { { -16586, 10, -4 }, { 28514, 10, -4 }, { -10877, 10, -4 }, { -15159, 10, -4 }, { 26342, 10, -4 }, { 15035, 10, -4 }, { 18961, 10, -4 }, { 1701, 10, -3 }, { 34195, 10, -4 }, { 8434, 10, -4 }, { 35149, 10, -4 }, { 2527, 10, -3 }, { 2695, 10, -4 }, { 636, 10, -3 }, { -5264, 10, -4 }, { -148, 10, -4 }, { 11373, 10, -4 }, { -1599, 10, -4 }, { -741, 10, -3 }, { -12343, 10, -4 }, { -20151, 10, -4 }, { -15287, 10, -4 }, { -31281, 10, -4 }, { -26418, 10, -4 }, { -34415, 10, -4 }, { -23808, 10, -4 }, { -859, 10, -3 }, { 9987, 10, -4 }, { 22462, 10, -4 }, { 40663, 10, -4 }, { 40686, 10, -4 }, { 4067, 10, -3 }, { 29862, 10, -4 }, { 4252, 10, -3 }, { 415, 10, -3 }, { 10817, 10, -4 }, { 1429, 10, -4 }, { -1492, 10, -4 }, { -3238, 10, -4 }, { -9143, 10, -4 }, { -37611, 10, -4 }, { -28857, 10, -4 }, { -43079, 10, -4 }, { -23489, 10, -4 }, { -31076, 10, -4 }, { -26931, 10, -4 }, { -16097, 10, -4 }, { -3827, 10, -4 }, { -1142, 10, -4 } }, z { { 20398, 10, -4 }, { -6388, 10, -4 }, { 17506, 10, -4 }, { -5217, 10, -4 }, { 3189, 10, -4 }, { 10023, 10, -4 }, { -4545, 10, -4 }, { -8051, 10, -4 }, { 2605, 10, -4 }, { -7259, 10, -4 }, { 3205, 10, -4 }, { 2581, 10, -4 }, { 4866, 10, -4 }, { -18667, 10, -4 }, { 5597, 10, -4 }, { 10636, 10, -4 }, { 5287, 10, -4 }, { -17937, 10, -4 }, { -5804, 10, -4 }, { 2543, 10, -4 }, { 6371, 10, -4 }, { -8726, 10, -4 }, { -1319, 10, -4 }, { -16416, 10, -4 }, { -12712, 10, -4 }, { 2038, 10, -3 }, { -2144, 10, -4 }, { -8183, 10, -4 }, { -17587, 10, -4 }, { 11434, 10, -4 }, { -6249, 10, -4 }, { -6214, 10, -4 }, { 5161, 10, -4 }, { 11281, 10, -4 }, { 13798, 10, -4 }, { -28178, 10, -4 }, { 9836, 10, -4 }, { 21343, 10, -4 }, { -26861, 10, -4 }, { -11718, 10, -4 }, { 1428, 10, -4 }, { -25288, 10, -4 }, { -18702, 10, -4 }, { 20727, 10, -4 }, { 12895, 10, -4 }, { 30174, 10, -4 }, { -1969, 10, -4 }, { 7697, 10, -4 }, { -9803, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F70B5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883252, 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 { 35526, 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 { "108634 29 18260267439111554426", "10928967 22 17988647324780291934", "11595378 159 15913331299289784451", "12156800 1 16618769004437161600", "12553582 1 18192430762447585672", "12596602 18 16629674201290161907", "12623949 98 17466252011957301907", "13150687 139 18044106872481236780", "13402501 40 18115024224555360107", "13533116 47 18343021142588668705", "1361 2 18341887528731496471", "13989917 61 18268994361707137343", "14251757 17 17967521372756401497", "14863182 85 18340477976510202308", "15003188 105 18187635882613145946", "15635459 17 18334852814112139026", "15664445 248 17676491691292755436", "16067689 134 17831855756053968093", "17909252 39 18201162053578510598", "1979834 28 18271799176807641122", "19930381 70 18411695461548447303", "20645477 70 18336537308864820317", "20775530 9 18058439911984860198", "21197605 99 17904482161878974195", "21279426 13 18334847278880600053", "21315759 227 18261105253796490278", "21315764 371 17272835748366466194", "21344244 181 18056778718104941468", "23379529 103 17265827118371537790", "23559900 14 18336817615789956669", "238 59 18335702784393306032", "345986 75 17632863027247985321", "3737641 26 18130510734780347262", "404807 14 18055644906626252543", "4280585 95 17903910060088262058", "445580 102 18335702783950259290", "463206 1 18267855275827897327", "5309563 4 18412823590263280583", "9709674 26 18335416842075626952" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52497, 10, -2 }, { 1115, 10, -2 }, { 452, 10, -2 }, { 171, 10, -2 }, { 891, 10, -2 }, { 193, 10, -2 }, { -18, 10, -2 }, { -757, 10, -2 }, { 181, 10, -2 }, { -312, 10, -2 }, { 3, 10, -2 }, { 45, 10, -2 }, { -112, 10, -2 }, { 168, 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 { 1111975, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2983, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 78, 14, 240, 243, 220, 262, 19, 151, 160, 100, 223, 291, 218, 3, 158, 230, 211, 163, 264, 56, 284, 157, 91, 244, 109, 258, 119, 172, 171, 182, 75, 88, 236, 149, 121, 251, 266, 147, 259, 39, 225, 148, 124, 41, 270, 21, 279, 235, 44, 69, 86, 260, 146, 79, 302, 29, 70, 52, 47, 297, 57, 275, 55, 205, 242, 272, 10, 134, 255, 130, 136, 185, 231, 40, 190, 175, 249, 187, 214, 296, 58, 246, 191, 252, 144, 36, 38, 82, 34, 15, 226, 201, 98, 112, 22, 283, 118, 105, 203, 9, 184, 51, 303, 159, 145, 248, 232, 114, 102, 186, 162, 233, 212, 192, 276, 164, 170, 269, 137, 177, 127, 237, 64, 42, 168, 199, 200, 280, 107, 204, 116, 133, 166, 293, 13, 129, 12, 219, 156, 54, 101, 53, 71, 150, 6, 292, 234, 73, 268, 228, 96, 27, 125, 188, 31, 273, 161, 46, 300, 207, 63, 261, 216, 72, 179, 26, 117, 123, 49, 65, 285, 135, 167, 68, 193, 265, 5, 61, 208, 174, 271, 202, 20, 286, 221, 126, 37, 25, 209, 128, 238, 113, 198, 250, 267, 194, 224, 215, 294, 132, 143, 138, 16, 155, 154, 153, 120, 253, 289, 103, 104, 176, 217, 206, 278, 33, 93, 35, 131, 81, 92, 241, 83, 60, 17, 30, 290, 11, 197, 28, 301, 256, 281, 239, 288, 84, 263, 139, 229, 245, 76, 89, 178, 62, 298, 189, 173, 23, 274, 85, 295, 18, 181, 32, 183, 277, 43, 24, 59, 287, 97, 196, 180, 90, 299, 80, 87, 45, 195, 140, 2, 227, 247, 4, 222, 169, 254, 50, 74, 95, 304, 213, 108, 77, 8, 122, 66, 257, 48, 110, 142, 115, 94, 282, 106, 67, 210, 141, 152, 165, 99, 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 { "34", "1 -0.18", "10 -0.14", "11 0.27", "12 0.3", "13 -0.15", "14 -0.15", "15 0.08", "16 0.32", "17 0.34", "18 -0.15", "19 0.08", "2 -0.02", "20 -0.14", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "3 -0.36", "35 0.15", "36 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.81", "6 -0.57", "7 -0.41", "8 0.41", "9 0.45" } }, { 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 3 acceptor", "1 4 acceptor", "1 5 cation", "3 6 7 17 cation", "5 2 6 7 12 17 rings", "6 10 13 14 15 18 19 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 27, 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 1 } } }