PC-Compounds ::= { { id { id cid 9821494 }, 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 }, element { 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, c, c, c, h, 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, 6, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 11, 15, 10, 21, 7, 10, 13, 8, 9, 21, 24, 43, 8, 12, 14, 10, 11, 30, 31, 17, 32, 33, 34, 35, 18, 36, 16, 19, 20, 21, 18, 37, 38, 22, 39, 23, 40, 23, 41, 42, 25, 26, 27, 44, 28, 45, 29, 46, 29, 47, 48 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -15585, 10, -4 }, { -696, 10, -4 }, { -29276, 10, -4 }, { 21676, 10, -4 }, { 14297, 10, -4 }, { -14731, 10, -4 }, { 31416, 10, -4 }, { 27434, 10, -4 }, { 5442, 10, -4 }, { 8533, 10, -4 }, { -8695, 10, -4 }, { 44779, 10, -4 }, { 25476, 10, -4 }, { 36815, 10, -4 }, { -29149, 10, -4 }, { -34608, 10, -4 }, { 54025, 10, -4 }, { 50049, 10, -4 }, { -37192, 10, -4 }, { -48376, 10, -4 }, { -26253, 10, -4 }, { -50959, 10, -4 }, { -56551, 10, -4 }, { -4538, 10, -4 }, { -5506, 10, -4 }, { 6137, 10, -4 }, { 452, 10, -3 }, { 16163, 10, -4 }, { 15354, 10, -4 }, { -8605, 10, -4 }, { -13226, 10, -4 }, { 48311, 10, -4 }, { 33228, 10, -4 }, { 29085, 10, -4 }, { 16933, 10, -4 }, { 33808, 10, -4 }, { 64332, 10, -4 }, { 57223, 10, -4 }, { -32973, 10, -4 }, { -52937, 10, -4 }, { -57327, 10, -4 }, { -67272, 10, -4 }, { -13317, 10, -4 }, { -13513, 10, -4 }, { 6876, 10, -4 }, { 3909, 10, -4 }, { 24608, 10, -4 }, { 23165, 10, -4 } }, y { { -13437, 10, -4 }, { -6222, 10, -4 }, { 19996, 10, -4 }, { -4459, 10, -4 }, { -21465, 10, -4 }, { 12168, 10, -4 }, { -8381, 10, -4 }, { -16812, 10, -4 }, { -17919, 10, -4 }, { -8892, 10, -4 }, { -22862, 10, -4 }, { -4112, 10, -4 }, { 4309, 10, -4 }, { -20841, 10, -4 }, { -12237, 10, -4 }, { -126, 10, -4 }, { -819, 10, -3 }, { -16556, 10, -4 }, { -23366, 10, -4 }, { 878, 10, -4 }, { 11598, 10, -4 }, { -22361, 10, -4 }, { -1024, 10, -3 }, { 22019, 10, -4 }, { 32681, 10, -4 }, { 20748, 10, -4 }, { 42377, 10, -4 }, { 30446, 10, -4 }, { 4126, 10, -3 }, { -32538, 10, -4 }, { -24231, 10, -4 }, { 243, 10, -3 }, { -53, 10, -3 }, { 13833, 10, -4 }, { 6395, 10, -4 }, { -27384, 10, -4 }, { -4817, 10, -4 }, { -19739, 10, -4 }, { -3284, 10, -3 }, { 10245, 10, -4 }, { -31011, 10, -4 }, { -9455, 10, -4 }, { 4818, 10, -4 }, { 34297, 10, -4 }, { 12348, 10, -4 }, { 50801, 10, -4 }, { 29566, 10, -4 }, { 48805, 10, -4 } }, z { { 6503, 10, -4 }, { -21951, 10, -4 }, { -10279, 10, -4 }, { -15332, 10, -4 }, { 6029, 10, -4 }, { 6196, 10, -4 }, { -5725, 10, -4 }, { 4734, 10, -4 }, { -2684, 10, -4 }, { -14349, 10, -4 }, { -137, 10, -3 }, { -6369, 10, -4 }, { -26342, 10, -4 }, { 14348, 10, -4 }, { 4486, 10, -4 }, { 464, 10, -4 }, { 3263, 10, -4 }, { 13626, 10, -4 }, { 6543, 10, -4 }, { -1541, 10, -4 }, { -1731, 10, -4 }, { 4537, 10, -4 }, { 496, 10, -4 }, { 6134, 10, -4 }, { -2638, 10, -4 }, { 14848, 10, -4 }, { -2698, 10, -4 }, { 14788, 10, -4 }, { 6015, 10, -4 }, { 3775, 10, -4 }, { -11253, 10, -4 }, { -14289, 10, -4 }, { -32363, 10, -4 }, { -22337, 10, -4 }, { -32848, 10, -4 }, { 225, 10, -2 }, { 2652, 10, -4 }, { 21129, 10, -4 }, { 9771, 10, -4 }, { -4644, 10, -4 }, { 6143, 10, -4 }, { -1051, 10, -4 }, { 13084, 10, -4 }, { -9689, 10, -4 }, { 21698, 10, -4 }, { -9528, 10, -4 }, { 2156, 10, -3 }, { 5963, 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 "0095DD3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1010941, 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 { 45703, 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 { "10670039 82 18267596710998021334", "10675989 125 16750423277471661973", "11370993 70 17255392727005887928", "11578080 2 17823394137075942677", "11963148 33 17332237010667182319", "12107183 9 17248630777323137538", "12156800 1 16373501057320022476", "12166972 35 18040438776387148782", "12422481 6 17913456260405711208", "12467345 10 17894911789421656994", "12553582 1 18196955308783757633", "12633257 1 18342189855778918091", "12788726 201 18335995164350152770", "13009979 54 18116157671152634954", "133893 2 17840559785628506605", "13402501 40 18412542149651667552", "14787075 74 18333170565780132874", "15927050 60 17692252250005134142", "17492 54 18194705841269462556", "18336668 15 18113054918073787004", "20600515 1 18130799940054657777", "20642791 105 18042962073942135813", "20691752 17 17970343931206757003", "20715895 44 17465937164847473709", "20905425 154 17768257060595295943", "21033648 29 17203316776374596475", "22223350 30 17752216230214584587", "23419403 2 18116408488573152735", "23557571 272 18057615277873754927", "23559900 14 18041839636026665191", "3178227 256 18120952616377968569", "3298306 158 17838342135216173609", "3411729 13 17984988347419192881", "345986 75 17823962477609167130", "3680242 22 18337681806180320227", "392239 28 18411699855283725586", "469060 322 18269286689537626002", "56638632 33 17604971655614770187", "6669772 16 18050567649406986120", "6823239 73 18338222843216119321", "7495541 125 18336551615875922931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56426, 10, -2 }, { 996, 10, -2 }, { 455, 10, -2 }, { 158, 10, -2 }, { 396, 10, -2 }, { 582, 10, -2 }, { 76, 10, -2 }, { -799, 10, -2 }, { -157, 10, -2 }, { -98, 10, -2 }, { -13, 10, -1 }, { -155, 10, -2 }, { 6, 10, -2 }, { 17, 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 { 1242876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3014, 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, 214, 61, 69, 163, 138, 243, 299, 205, 272, 246, 315, 86, 126, 28, 198, 15, 47, 156, 174, 187, 254, 256, 230, 232, 197, 108, 139, 263, 266, 239, 172, 55, 43, 105, 242, 103, 260, 301, 16, 23, 60, 307, 182, 234, 304, 154, 118, 296, 40, 271, 81, 268, 192, 248, 289, 110, 5, 183, 120, 267, 80, 297, 194, 204, 202, 35, 225, 236, 255, 59, 235, 171, 184, 98, 227, 270, 6, 102, 133, 111, 223, 282, 220, 78, 302, 10, 87, 72, 44, 33, 237, 212, 175, 226, 222, 241, 314, 57, 149, 34, 309, 88, 13, 277, 217, 160, 62, 77, 305, 313, 39, 130, 21, 165, 167, 292, 99, 17, 221, 114, 195, 64, 45, 291, 142, 284, 22, 191, 9, 281, 29, 91, 96, 123, 312, 177, 280, 311, 82, 14, 290, 238, 274, 186, 216, 276, 90, 48, 37, 41, 250, 113, 168, 245, 200, 257, 146, 188, 155, 207, 166, 286, 151, 206, 89, 269, 119, 249, 170, 278, 85, 132, 211, 70, 147, 49, 31, 38, 201, 94, 115, 259, 141, 189, 56, 92, 203, 293, 287, 3, 219, 19, 52, 71, 109, 233, 129, 65, 58, 117, 140, 26, 25, 83, 131, 152, 190, 316, 125, 116, 169, 310, 178, 283, 93, 306, 161, 124, 100, 164, 11, 162, 150, 275, 42, 176, 2, 145, 36, 288, 4, 158, 148, 209, 107, 213, 231, 46, 8, 79, 122, 153, 251, 134, 300, 75, 76, 51, 252, 229, 262, 7, 104, 157, 273, 224, 18, 73, 295, 128, 101, 136, 265, 68, 74, 32, 240, 54, 181, 137, 185, 97, 106, 298, 24, 179, 20, 121, 244, 135, 208, 285, 253, 63, 50, 12, 180, 112, 66, 303, 143, 258, 279, 215, 127, 261, 27, 247, 193, 67, 196, 218, 159, 84, 144, 294, 30, 308, 173, 199, 264, 53, 95, 228, 210 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.63", "11 0.34", "12 -0.15", "13 0.3", "14 -0.15", "15 0.08", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.54", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.63", "6 -0.55", "7 0.12", "8 0.18", "9 0.39" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "6 15 16 19 20 22 23 rings", "6 24 25 26 27 28 29 rings", "6 4 5 7 8 9 10 rings", "6 7 8 12 14 17 18 rings" } } }, count { heavy-atom 29, 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 } } }