PC-Compounds ::= { { id { id cid 6422124 }, 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20 }, aid2 { 8, 14, 17, 18, 20, 36, 19, 20, 6, 7, 8, 21, 7, 22, 23, 24, 25, 9, 10, 11, 12, 26, 13, 27, 14, 30, 14, 31, 16, 17, 28, 29, 18, 32, 33, 34, 35, 19, 37, 38 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, 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 { { -55309, 10, -4 }, { 6471, 10, -4 }, { 62621, 10, -4 }, { 70339, 10, -4 }, { -55095, 10, -4 }, { -67378, 10, -4 }, { -54552, 10, -4 }, { -48277, 10, -4 }, { -3407, 10, -3 }, { -2789, 10, -3 }, { -26625, 10, -4 }, { -14266, 10, -4 }, { -13, 10, -1 }, { -682, 10, -3 }, { 28723, 10, -4 }, { 3807, 10, -3 }, { 14714, 10, -4 }, { 52052, 10, -4 }, { 56719, 10, -4 }, { 73574, 10, -4 }, { -54994, 10, -4 }, { -70989, 10, -4 }, { -75233, 10, -4 }, { -53794, 10, -4 }, { -495, 10, -2 }, { -33484, 10, -4 }, { -31067, 10, -4 }, { 32701, 10, -4 }, { 28143, 10, -4 }, { -9504, 10, -4 }, { -7631, 10, -4 }, { 34316, 10, -4 }, { 38242, 10, -4 }, { 10929, 10, -4 }, { 15033, 10, -4 }, { 62597, 10, -4 }, { 51234, 10, -4 }, { 83537, 10, -4 } }, y { { -11779, 10, -4 }, { -10467, 10, -4 }, { 7927, 10, -4 }, { -2209, 10, -4 }, { 9782, 10, -4 }, { 13737, 10, -4 }, { 2124, 10, -3 }, { -3026, 10, -4 }, { -4954, 10, -4 }, { -16861, 10, -4 }, { 5101, 10, -4 }, { -18714, 10, -4 }, { 3249, 10, -4 }, { -8658, 10, -4 }, { -2717, 10, -4 }, { 9376, 10, -4 }, { 1179, 10, -4 }, { 5426, 10, -4 }, { -742, 10, -4 }, { 311, 10, -3 }, { 119, 10, -2 }, { 7716, 10, -4 }, { 18686, 10, -4 }, { 31201, 10, -4 }, { 20005, 10, -4 }, { -24837, 10, -4 }, { 14483, 10, -4 }, { -10403, 10, -4 }, { -7502, 10, -4 }, { -2801, 10, -3 }, { 11209, 10, -4 }, { 16764, 10, -4 }, { 14258, 10, -4 }, { 8769, 10, -4 }, { 5352, 10, -4 }, { 12442, 10, -4 }, { -4265, 10, -4 }, { 3788, 10, -4 } }, z { { 7139, 10, -4 }, { -7561, 10, -4 }, { -6539, 10, -4 }, { 11652, 10, -4 }, { -2203, 10, -4 }, { 5116, 10, -4 }, { 7205, 10, -4 }, { 1869, 10, -4 }, { -573, 10, -4 }, { 3247, 10, -4 }, { -6737, 10, -4 }, { 904, 10, -4 }, { -9083, 10, -4 }, { -5261, 10, -4 }, { -3023, 10, -4 }, { -2607, 10, -4 }, { -7529, 10, -4 }, { 1422, 10, -4 }, { 12488, 10, -4 }, { 74, 10, -4 }, { -12848, 10, -4 }, { 13361, 10, -4 }, { -473, 10, -4 }, { 3017, 10, -4 }, { 16707, 10, -4 }, { 8067, 10, -4 }, { -992, 10, -3 }, { -9779, 10, -4 }, { 684, 10, -3 }, { 3901, 10, -4 }, { -14158, 10, -4 }, { 458, 10, -3 }, { -12431, 10, -4 }, { -559, 10, -4 }, { -1766, 10, -3 }, { -15595, 10, -4 }, { 21101, 10, -4 }, { -406, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0061FE6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 485433, 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 { 30446, 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 18113905961174261325", "10299344 5 17676205780426495834", "10319926 262 18338509854236693778", "106641 1 18041006146484273625", "11089746 13 18130500911636448156", "11315181 36 18113620127343497135", "12091667 2 18202281424902805551", "12236239 1 17676488371503853388", "125118 31 18202282524647139808", "12616971 3 16588027947867825526", "13167372 99 18411139143261868748", "13288520 33 8214140751354819559", "13533116 47 16916795042173293286", "13540713 5 17461459180483788207", "13668630 136 12396297037447854928", "13673619 4 11386372547477131111", "13685833 64 13623531255757753212", "13740256 8 7997964670326402887", "14123256 10 12175620676949616685", "14123256 34 14201398253341989662", "1420 363 13840264788706835004", "14251718 22 9871753494404644548", "14251757 52 18341050822274248688", "14251764 18 18113900480769455519", "14341114 176 17603583041596108340", "14350574 20 11458425743209870534", "14729087 3 17989203737550401072", "14767858 380 11815893448694156309", "15348495 7 18270395130945683426", "15461852 350 18059572533768579775", "155225 5 17914341178014170849", "15537594 2 14634859886301554432", "15716309 27 16298386855163172972", "20281389 69 18411138069240366056", "20554085 129 16916773060182830310", "21033648 29 17774705550959588232", "21150785 3 14549013282664526581", "21623969 137 14490469768821383832", "220451 1 17530683230236132354", "22896161 15 8430312433788255046", "23035841 295 16732697264471710538", "23081809 10 18187365484377664670", "23198884 109 14189578533286804029", "23402539 116 18271801354229420703", "23424782 7 8213846081869382150", "23522609 53 17605017908138543292", "246663 6 13695589932043154184", "2767999 5 17346880052620470816", "2838139 119 17846492638914098553", "300161 21 16845289441030771206", "5104073 3 17968384570725119368", "5385378 56 18339080380887497210", "59755656 520 18409724071512123743", "636775 72 18131349696001376753", "636775 8 8430306978563169600", "7226269 152 18341895182141295217", "999808 66 13695591035607279817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 2103, 10, -2 }, { 159, 10, -2 }, { 97, 10, -2 }, { 2146, 10, -2 }, { 7, 10, -2 }, { -9, 10, -2 }, { -814, 10, -2 }, { -599, 10, -2 }, { -269, 10, -2 }, { -22, 10, -2 }, { 54, 10, -2 }, { -4, 10, -2 }, { -44, 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 { 82915, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2202, 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, 235, 284, 48, 247, 140, 135, 167, 227, 254, 186, 9, 267, 93, 51, 236, 220, 123, 273, 4, 280, 281, 175, 213, 62, 188, 222, 264, 244, 57, 138, 212, 225, 55, 147, 74, 155, 101, 279, 139, 276, 206, 42, 237, 45, 159, 285, 8, 160, 241, 270, 122, 80, 252, 202, 115, 282, 184, 111, 131, 173, 53, 2, 277, 157, 158, 182, 195, 134, 263, 59, 149, 63, 250, 205, 218, 58, 118, 200, 253, 91, 286, 199, 46, 171, 256, 215, 137, 208, 154, 119, 223, 92, 185, 56, 27, 259, 76, 109, 177, 96, 251, 15, 70, 5, 278, 266, 132, 110, 174, 44, 85, 224, 94, 141, 274, 16, 268, 146, 38, 189, 30, 81, 69, 178, 219, 64, 234, 166, 249, 86, 191, 136, 72, 269, 203, 168, 209, 214, 245, 19, 197, 194, 107, 231, 233, 88, 265, 32, 114, 193, 34, 145, 176, 179, 47, 36, 153, 226, 87, 3, 271, 52, 162, 65, 288, 172, 238, 240, 24, 130, 40, 79, 67, 180, 104, 108, 196, 275, 82, 257, 124, 151, 283, 61, 289, 113, 6, 163, 152, 75, 187, 258, 125, 133, 7, 243, 164, 43, 181, 261, 201, 216, 78, 190, 217, 23, 50, 230, 116, 248, 121, 148, 29, 126, 77, 71, 112, 41, 143, 90, 228, 161, 192, 25, 22, 128, 83, 129, 100, 54, 144, 150, 105, 37, 156, 272, 221, 17, 103, 11, 20, 73, 246, 14, 255, 66, 207, 120, 239, 21, 35, 28, 99, 12, 106, 97, 262, 39, 229, 169, 287, 260, 33, 98, 127, 49, 89, 26, 232, 198, 211, 117, 13, 102, 60, 95, 68, 183, 142, 10, 18, 31, 210, 170, 204, 84, 242, 165 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "16 0.18", "17 0.28", "18 -0.33", "19 0.08", "2 -0.36", "20 0.04", "21 0.1", "22 0.1", "23 0.1", "24 0.1", "25 0.1", "26 0.15", "27 0.15", "3 0.03", "30 0.15", "31 0.15", "36 0.27", "37 0.15", "38 0.15", "4 -0.57", "5 -0.1", "6 -0.2", "7 -0.2", "8 0.48", "9 0.09" } }, { 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 { 76, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "3 3 4 20 cation", "5 3 4 18 19 20 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 20, 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 } } }