PC-Compounds ::= { { id { id cid 36519370 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 8, 8, 9, 9, 9, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 14, 21, 10, 6, 10, 13, 7, 11, 28, 7, 12, 7, 22, 23, 9, 10, 24, 25, 14, 26, 27, 12, 15, 16, 29, 30, 31, 17, 18, 32, 19, 33, 20, 34, 19, 35, 36, 21, 37, 38 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -44507, 10, -4 }, { -8568, 10, -4 }, { -1788, 10, -4 }, { 22499, 10, -4 }, { 31611, 10, -4 }, { 10924, 10, -4 }, { 21835, 10, -4 }, { -23839, 10, -4 }, { -33045, 10, -4 }, { -10784, 10, -4 }, { 33429, 10, -4 }, { 38947, 10, -4 }, { -3964, 10, -4 }, { -45833, 10, -4 }, { 38799, 10, -4 }, { 50512, 10, -4 }, { -59116, 10, -4 }, { 50309, 10, -4 }, { 56077, 10, -4 }, { -6642, 10, -3 }, { -57079, 10, -4 }, { 9781, 10, -4 }, { 13688, 10, -4 }, { -29007, 10, -4 }, { -21407, 10, -4 }, { -3544, 10, -3 }, { -27981, 10, -4 }, { 16086, 10, -4 }, { -3915, 10, -4 }, { -13403, 10, -4 }, { 4184, 10, -4 }, { 34304, 10, -4 }, { 55069, 10, -4 }, { -63064, 10, -4 }, { 54844, 10, -4 }, { 65022, 10, -4 }, { -77148, 10, -4 }, { -57721, 10, -4 } }, y { { -13439, 10, -4 }, { 8855, 10, -4 }, { 17741, 10, -4 }, { 1152, 10, -4 }, { 12601, 10, -4 }, { 22425, 10, -4 }, { 12253, 10, -4 }, { 6536, 10, -4 }, { -646, 10, -4 }, { 11077, 10, -4 }, { -6149, 10, -4 }, { 1204, 10, -4 }, { 20598, 10, -4 }, { -5171, 10, -4 }, { -18187, 10, -4 }, { -3586, 10, -4 }, { -2676, 10, -4 }, { -22807, 10, -4 }, { -15652, 10, -4 }, { -9875, 10, -4 }, { -16254, 10, -4 }, { 24681, 10, -4 }, { 31804, 10, -4 }, { 15323, 10, -4 }, { -219, 10, -4 }, { 5991, 10, -4 }, { -9416, 10, -4 }, { -1267, 10, -4 }, { 31449, 10, -4 }, { 16684, 10, -4 }, { 16156, 10, -4 }, { -23722, 10, -4 }, { 19, 10, -2 }, { 3548, 10, -4 }, { -32147, 10, -4 }, { -19499, 10, -4 }, { -10354, 10, -4 }, { -22802, 10, -4 } }, z { { -7748, 10, -4 }, { 17961, 10, -4 }, { -236, 10, -3 }, { 9271, 10, -4 }, { -7458, 10, -4 }, { 3021, 10, -4 }, { 1319, 10, -4 }, { -374, 10, -4 }, { 9521, 10, -4 }, { 6029, 10, -4 }, { 5366, 10, -4 }, { -5088, 10, -4 }, { -16524, 10, -4 }, { 2955, 10, -4 }, { 9941, 10, -4 }, { -11472, 10, -4 }, { 5517, 10, -4 }, { 3471, 10, -4 }, { -7047, 10, -4 }, { -4237, 10, -4 }, { -12066, 10, -4 }, { 13691, 10, -4 }, { -193, 10, -3 }, { -4411, 10, -4 }, { -8662, 10, -4 }, { 17919, 10, -4 }, { 13734, 10, -4 }, { 1671, 10, -3 }, { -17929, 10, -4 }, { -20304, 10, -4 }, { -22319, 10, -4 }, { 18107, 10, -4 }, { -19654, 10, -4 }, { 1342, 10, -3 }, { 6699, 10, -4 }, { -11879, 10, -4 }, { -5415, 10, -4 }, { -20632, 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 "022D3DCA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 306136, 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 { 35629, 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 { "10 15 13039182624148163307", "10447042 23 18186239515988877594", "10622 236 17607510337911500850", "10692045 39 10807666545348861284", "10753850 27 18408882927783667851", "11069576 57 17532084995713705986", "11724838 91 10519694588636122097", "11796584 16 18059581338488459319", "12107183 9 18199760146193964385", "12592606 108 18342738534068100767", "12596602 18 17275386503773938674", "12633257 1 13470393470753070472", "12892183 10 15625670392857175824", "12895836 83 13767934545670538067", "12895837 130 12036605053968818946", "13103583 49 17846510192355520201", "13533116 47 18271807972843043721", "13955234 65 18126285482745572288", "14123256 34 18341901774557391798", "1420 369 18272650134235434274", "14251764 30 17916595232869438550", "14341114 328 9295289430623420267", "14565420 104 17343485985418538584", "14576447 43 18261116228007565834", "14931854 50 17749957657110820370", "15183329 4 16877657942387046385", "15188451 53 17060333037930492007", "15238133 3 8790592707502346054", "15348495 7 14764338375567739695", "15475509 8 17458624480883878373", "17134984 74 17822291322623993418", "17810953 82 9799691506715718042", "17857418 61 18272370880147095339", "18222031 100 18412825789376304376", "19784866 240 18342182163307971841", "20028762 73 17989204845673686646", "20567600 234 12391507616352694427", "20645477 70 18041279971280373609", "20871999 31 16950282879903495685", "21033648 29 8357673163939962390", "21585483 132 18127670816627511767", "21637258 2 18201715145932900809", "21641784 216 15430304811927042181", "21774942 28 13912313569767596358", "22061861 79 17967248715600932223", "22079108 93 11384114154988853381", "221357 26 17967531263828843605", "2215653 11 18040994073014725515", "22224240 67 12319736960711579685", "23016692 55 18412553093323185916", "23522609 53 18124349109619959817", "23559900 14 17968663846773591497", "270888 7 8502360132010932566", "2767999 5 8574711282536349331", "2838139 119 11819276680380027622", "2871803 45 17822011999710156016", "3004659 81 18408040714803826130", "3014063 24 18130782365491984383", "314194 84 18410301327747919787", "3472631 163 11602831197992102170", "34797466 226 15719684233474708863", "351380 3 18342739615413292263", "4259306 186 18259706679205864026", "46194498 28 16950847010814330685", "463206 1 18409167748640583555", "465052 167 18272093820017022119", "474 4 9799694800565237333", "5207 123 18407758123330862341", "5283384 97 18408599245210084699", "5385378 56 9871474193204112628", "543368 44 11314309460619058351", "559249 180 18202003210291406675", "76465 3 18413670205769418041", "7970288 3 18343301427380189670", "960060 61 18040437719461119061", "9971528 1 18261387918790937013" } }, { 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 }, { 1614, 10, -2 }, { 228, 10, -2 }, { 128, 10, -2 }, { 1365, 10, -2 }, { 22, 10, -2 }, { 7, 10, -2 }, { -1281, 10, -2 }, { 325, 10, -2 }, { -149, 10, -2 }, { 31, 10, -2 }, { 13, 10, -2 }, { 11, 10, -2 }, { -107, 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 { 872349, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2251, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 343, 8, 360, 244, 45, 332, 66, 298, 125, 350, 44, 227, 116, 299, 161, 162, 202, 165, 318, 288, 195, 331, 22, 113, 351, 293, 252, 140, 266, 333, 253, 285, 175, 147, 344, 196, 177, 83, 133, 236, 190, 308, 129, 183, 354, 139, 237, 296, 199, 329, 361, 52, 50, 280, 243, 267, 338, 107, 173, 51, 205, 274, 241, 14, 233, 189, 207, 7, 349, 270, 313, 306, 164, 279, 213, 34, 327, 229, 334, 256, 120, 341, 167, 193, 174, 355, 303, 114, 100, 168, 41, 123, 77, 269, 322, 142, 79, 54, 47, 301, 178, 31, 40, 101, 182, 353, 321, 38, 358, 115, 155, 157, 314, 148, 73, 260, 214, 328, 117, 192, 330, 62, 104, 131, 179, 29, 137, 264, 340, 263, 294, 81, 89, 197, 215, 352, 278, 16, 283, 187, 309, 110, 112, 27, 221, 23, 5, 111, 39, 26, 336, 342, 108, 24, 96, 248, 218, 118, 257, 121, 82, 186, 250, 206, 2, 219, 289, 18, 258, 136, 56, 271, 49, 326, 176, 53, 287, 226, 251, 347, 69, 324, 208, 255, 262, 281, 55, 319, 180, 163, 30, 231, 43, 32, 302, 158, 259, 284, 184, 132, 60, 181, 25, 212, 315, 93, 37, 305, 346, 10, 146, 290, 242, 71, 86, 97, 286, 216, 312, 138, 75, 3, 20, 36, 357, 249, 191, 6, 57, 150, 153, 42, 291, 239, 124, 17, 70, 92, 160, 224, 198, 292, 145, 156, 325, 149, 245, 201, 76, 171, 240, 152, 275, 119, 64, 87, 300, 106, 126, 268, 67, 320, 307, 209, 13, 105, 95, 141, 323, 134, 28, 35, 143, 154, 339, 317, 304, 238, 74, 84, 217, 130, 159, 102, 19, 232, 169, 85, 33, 316, 78, 9, 172, 185, 80, 122, 88, 15, 4, 58, 204, 282, 72, 170, 254, 188, 11, 151, 223, 135, 228, 234, 247, 12, 297, 203, 144, 273, 276, 230, 91, 337, 200, 272, 222, 127, 359, 109, 210, 128, 94, 246, 166, 46, 211, 261, 103, 277, 311, 220, 48, 295, 59, 348, 345, 194, 90, 21, 225, 61, 68, 335, 310, 99, 356, 98, 65, 63, 235, 265 } } } } }, 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 -0.28", "10 0.57", "11 -0.15", "12 0.23", "13 0.3", "14 -0.04", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.01", "28 0.27", "3 -0.66", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.03", "5 -0.57", "6 0.48", "7 0.01", "8 0.06", "9 0.18" } }, { 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 { 6, 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 4 donor", "3 4 5 7 cation", "5 1 14 17 20 21 rings", "5 4 5 7 11 12 rings", "6 11 12 15 16 18 19 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 1 } } }