PC-Compounds ::= { { id { id cid 70678319 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 6, 6, 8, 25, 16, 18, 5, 6, 7, 19, 9, 10, 20, 21, 22, 11, 23, 24, 12, 26, 13, 27, 15, 16, 14, 28, 14, 29, 30, 17, 31, 32, 18, 33, 34 }, order { double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 19, parity any, 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 }, conformers { { x { { -3529, 10, -4 }, { 7398, 10, -4 }, { 42722, 10, -4 }, { -13548, 10, -4 }, { -27236, 10, -4 }, { -2885, 10, -4 }, { -9736, 10, -4 }, { 18725, 10, -4 }, { -35593, 10, -4 }, { -31459, 10, -4 }, { 30027, 10, -4 }, { -48172, 10, -4 }, { -44037, 10, -4 }, { -52394, 10, -4 }, { 38115, 10, -4 }, { 32723, 10, -4 }, { 48504, 10, -4 }, { 50372, 10, -4 }, { -14151, 10, -4 }, { -6926, 10, -4 }, { -931, 10, -4 }, { -17775, 10, -4 }, { 22021, 10, -4 }, { 15511, 10, -4 }, { 7208, 10, -4 }, { -32412, 10, -4 }, { -25184, 10, -4 }, { -54675, 10, -4 }, { -4731, 10, -3 }, { -62182, 10, -4 }, { 36409, 10, -4 }, { 2676, 10, -3 }, { 54933, 10, -4 }, { 58336, 10, -4 } }, y { { 4031, 10, -4 }, { -1343, 10, -3 }, { 14932, 10, -4 }, { -5457, 10, -4 }, { -1489, 10, -4 }, { -4257, 10, -4 }, { 2772, 10, -4 }, { -14261, 10, -4 }, { -11104, 10, -4 }, { 11776, 10, -4 }, { -5422, 10, -4 }, { -7456, 10, -4 }, { 15425, 10, -4 }, { 5809, 10, -4 }, { -8968, 10, -4 }, { 6523, 10, -4 }, { -577, 10, -4 }, { 11152, 10, -4 }, { -15955, 10, -4 }, { 13056, 10, -4 }, { -1646, 10, -4 }, { 2997, 10, -4 }, { -2471, 10, -3 }, { -11671, 10, -4 }, { -19736, 10, -4 }, { -21467, 10, -4 }, { 19594, 10, -4 }, { -1494, 10, -3 }, { 25762, 10, -4 }, { 8654, 10, -4 }, { -18232, 10, -4 }, { 9852, 10, -4 }, { -3137, 10, -4 }, { 18039, 10, -4 } }, z { { 10772, 10, -4 }, { 57, 10, -4 }, { 7571, 10, -4 }, { -9172, 10, -4 }, { -3948, 10, -4 }, { 1717, 10, -4 }, { -21502, 10, -4 }, { 8987, 10, -4 }, { 1733, 10, -4 }, { -4831, 10, -4 }, { 4564, 10, -4 }, { 6533, 10, -4 }, { -33, 10, -4 }, { 5649, 10, -4 }, { -6177, 10, -4 }, { 11047, 10, -4 }, { -10052, 10, -4 }, { -2917, 10, -4 }, { -12363, 10, -4 }, { -18975, 10, -4 }, { -26321, 10, -4 }, { -28941, 10, -4 }, { 9216, 10, -4 }, { 19142, 10, -4 }, { -7905, 10, -4 }, { 2502, 10, -4 }, { -8981, 10, -4 }, { 10965, 10, -4 }, { -672, 10, -4 }, { 9397, 10, -4 }, { -1159, 10, -3 }, { 19486, 10, -4 }, { -18395, 10, -4 }, { -5541, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436772F0000000C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 429859, 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 { "10366900 7 15357702981044942532", "11405975 8 16952797364084903179", "11595378 159 16732974289308901629", "11858739 19 8502379922787300416", "12555020 224 13758075186118027781", "12730499 353 18411991264857901754", "13897977 58 18335423456905517957", "14251751 18 10881697822608594137", "14251764 75 17317346217259722396", "14289901 80 16805597015042994706", "14341114 176 18409174294391768929", "14341114 328 16370728144976440968", "14528608 73 18413385449379456591", "14787075 74 16081093705065659637", "14848160 23 11241969299770019057", "15048467 5 18334296444565326273", "15099037 51 14908181945210238158", "15239154 128 18409727339929143897", "15788980 27 9943805599363611391", "16752209 62 14907905924947897778", "17349148 13 13045945668266898859", "17834072 14 10737283536946061267", "17834072 33 18060413634225400911", "17834072 8 15051735287144484020", "17844677 252 18343027683122526409", "18186145 218 18130496496620986362", "18785283 64 17532947214118215156", "200 152 11314308347620947059", "20369508 70 13039180390949902654", "20374829 77 11743843551427214858", "20645477 70 17346326981577445686", "20871999 31 17059479867787725270", "21150785 3 16486681563289510701", "21652331 79 18411416198300461505", "22079108 93 18334857246629002355", "22854114 59 17748825211251130190", "23402539 116 15936404555051621207", "23402655 69 17775566464211179232", "23557571 272 17386290878634509767", "23559900 14 18051406275767245699", "3004659 81 15123519095093999340", "3009799 131 16588295108562498799", "32948 21 14620797089210626258", "34797466 226 18342465850139962717", "351380 180 10087638191413287771", "449060 50 18335983082427775079", "5104073 3 17968657116686037097", "5374978 207 15068340112116402844", "542803 24 18411420604831022363", "559249 180 10735887144705509525", "59755656 520 17968094253054662410", "633830 44 18272080595971077174", "6442390 28 18187086178381121978", "77779 3 18410292484621461515", "8988823 20 13118289204163732262", "90127 26 18342742913942641243", "960060 61 13398631680029982200", "9882013 296 16950279594179186798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3546, 10, -1 }, { 1243, 10, -2 }, { 144, 10, -2 }, { 127, 10, -2 }, { 125, 10, -2 }, { 7, 10, -2 }, { -4, 10, -1 }, { 315, 10, -2 }, { 141, 10, -2 }, { -7, 10, -2 }, { 15, 10, -2 }, { 35, 10, -2 }, { 18, 10, -2 }, { 34, 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 { 747725, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1979, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 12, 76, 206, 190, 211, 205, 220, 101, 166, 250, 196, 174, 267, 237, 75, 95, 139, 147, 221, 89, 142, 212, 143, 209, 259, 27, 269, 41, 182, 270, 58, 249, 109, 168, 241, 271, 170, 243, 254, 65, 257, 82, 20, 154, 145, 208, 229, 268, 244, 159, 150, 81, 22, 219, 189, 2, 144, 103, 183, 277, 176, 276, 116, 240, 273, 44, 242, 164, 232, 256, 1, 99, 57, 161, 234, 29, 262, 88, 252, 266, 98, 192, 188, 37, 248, 92, 66, 131, 263, 195, 50, 215, 118, 94, 162, 264, 115, 85, 194, 172, 224, 217, 180, 62, 274, 272, 113, 52, 45, 187, 24, 245, 73, 140, 201, 14, 214, 61, 163, 200, 102, 53, 213, 261, 138, 136, 231, 79, 90, 157, 107, 32, 43, 51, 181, 121, 235, 239, 258, 86, 225, 25, 265, 151, 38, 114, 80, 122, 67, 185, 238, 132, 105, 137, 47, 156, 133, 106, 165, 227, 126, 207, 153, 64, 35, 68, 202, 255, 3, 236, 134, 54, 42, 69, 31, 169, 275, 246, 100, 63, 173, 83, 55, 247, 216, 16, 10, 49, 155, 48, 152, 21, 226, 4, 197, 123, 125, 13, 46, 5, 40, 15, 223, 117, 33, 167, 93, 149, 84, 218, 177, 148, 6, 233, 59, 34, 17, 251, 260, 120, 7, 70, 193, 230, 135, 198, 178, 8, 39, 141, 175, 87, 71, 191, 204, 199, 111, 222, 210, 108, 146, 30, 104, 36, 110, 28, 203, 124, 23, 60, 184, 26, 72, 158, 112, 127, 186, 56, 119, 74, 9, 77, 253, 96, 228, 179, 97, 11, 130, 91, 19, 78, 171, 128, 18, 129, 160 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.16", "17 -0.15", "18 0.16", "2 -0.73", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.2", "5 -0.14", "6 0.57", "8 0.44", "9 -0.15" } }, { 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 { 5, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 7 hydrophobe", "6 3 11 15 16 17 18 rings", "6 5 9 10 12 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }