PC-Compounds ::= { { id { id cid 3686 }, 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, 50, 51, 52, 53, 54 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 18, 48, 20, 23, 17, 21, 24, 19, 7, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 17, 18, 41, 42, 19, 22, 20, 43, 44, 21, 21, 45, 46, 47, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 113506, 10, -4 }, { -50173, 10, -4 }, { -25238, 10, -4 }, { -63551, 10, -4 }, { -51139, 10, -4 }, { 25835, 10, -4 }, { 39537, 10, -4 }, { 14113, 10, -4 }, { 50836, 10, -4 }, { 136, 10, -4 }, { 64809, 10, -4 }, { -11532, 10, -4 }, { 76114, 10, -4 }, { -24903, 10, -4 }, { 89798, 10, -4 }, { -31382, 10, -4 }, { -31079, 10, -4 }, { 101109, 10, -4 }, { -44981, 10, -4 }, { -44519, 10, -4 }, { -50999, 10, -4 }, { -25984, 10, -4 }, { -46701, 10, -4 }, { -73612, 10, -4 }, { 25104, 10, -4 }, { 24916, 10, -4 }, { 40288, 10, -4 }, { 40593, 10, -4 }, { 14606, 10, -4 }, { 15383, 10, -4 }, { 50015, 10, -4 }, { 49635, 10, -4 }, { -951, 10, -4 }, { -422, 10, -4 }, { 65855, 10, -4 }, { 65777, 10, -4 }, { -10148, 10, -4 }, { -10966, 10, -4 }, { 75037, 10, -4 }, { 75338, 10, -4 }, { 91052, 10, -4 }, { 90541, 10, -4 }, { 100989, 10, -4 }, { 100332, 10, -4 }, { -15519, 10, -4 }, { -26521, 10, -4 }, { -31849, 10, -4 }, { 120523, 10, -4 }, { -50619, 10, -4 }, { -51199, 10, -4 }, { -35852, 10, -4 }, { -73202, 10, -4 }, { -7293, 10, -3 }, { -83338, 10, -4 } }, y { { -227, 10, -3 }, { -23124, 10, -4 }, { -18534, 10, -4 }, { -1418, 10, -4 }, { 22748, 10, -4 }, { 698, 10, -4 }, { 2785, 10, -4 }, { 3941, 10, -4 }, { -901, 10, -4 }, { 2858, 10, -4 }, { 872, 10, -4 }, { 5473, 10, -4 }, { -21, 10, -2 }, { 4748, 10, -4 }, { -479, 10, -4 }, { 15153, 10, -4 }, { -8862, 10, -4 }, { -3824, 10, -4 }, { 1333, 10, -3 }, { -10527, 10, -4 }, { -184, 10, -4 }, { 29162, 10, -4 }, { -30338, 10, -4 }, { 794, 10, -4 }, { 6989, 10, -4 }, { -9704, 10, -4 }, { -3368, 10, -4 }, { 13251, 10, -4 }, { -274, 10, -3 }, { 14133, 10, -4 }, { 5298, 10, -4 }, { -11324, 10, -4 }, { -7182, 10, -4 }, { 9867, 10, -4 }, { 11165, 10, -4 }, { -5693, 10, -4 }, { 15277, 10, -4 }, { -1548, 10, -4 }, { -12336, 10, -4 }, { 4639, 10, -4 }, { 978, 10, -3 }, { -6944, 10, -4 }, { 2884, 10, -4 }, { -14168, 10, -4 }, { 30026, 10, -4 }, { 32674, 10, -4 }, { 35958, 10, -4 }, { -4463, 10, -4 }, { -25509, 10, -4 }, { -40289, 10, -4 }, { -31609, 10, -4 }, { -6705, 10, -4 }, { 10855, 10, -4 }, { -95, 10, -4 } }, z { { -2851, 10, -4 }, { 788, 10, -4 }, { 11388, 10, -4 }, { -10395, 10, -4 }, { -9939, 10, -4 }, { 415, 10, -4 }, { 6914, 10, -4 }, { 9728, 10, -4 }, { -2736, 10, -4 }, { 3499, 10, -4 }, { 3278, 10, -4 }, { 13056, 10, -4 }, { -6598, 10, -4 }, { 648, 10, -3 }, { 5, 10, -4 }, { 92, 10, -3 }, { 6567, 10, -4 }, { -9616, 10, -4 }, { -5006, 10, -4 }, { 609, 10, -4 }, { -4781, 10, -4 }, { -152, 10, -4 }, { -10865, 10, -4 }, { -71, 10, -3 }, { -8542, 10, -4 }, { -2943, 10, -4 }, { 15959, 10, -4 }, { 1001, 10, -3 }, { 18419, 10, -4 }, { 13593, 10, -4 }, { -11751, 10, -4 }, { -5945, 10, -4 }, { -804, 10, -4 }, { -4931, 10, -4 }, { 6929, 10, -4 }, { 12014, 10, -4 }, { 17778, 10, -4 }, { 21474, 10, -4 }, { -10384, 10, -4 }, { -15214, 10, -4 }, { 3686, 10, -4 }, { 884, 10, -3 }, { -18266, 10, -4 }, { -13115, 10, -4 }, { 287, 10, -3 }, { -10517, 10, -4 }, { 612, 10, -3 }, { -9216, 10, -4 }, { -19885, 10, -4 }, { -10173, 10, -4 }, { -11711, 10, -4 }, { 7267, 10, -4 }, { 3573, 10, -4 }, { -5644, 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 "00000E6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 425805, 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 { 35539, 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 7925914777186130528", "11315181 36 18408326587758697160", "11524674 6 16774075202824466871", "12082328 90 18130507440746568788", "12091667 2 18040439888757213904", "12643181 29 18060419140178620447", "13140716 1 9726487213130283589", "13885169 127 18408604739274537868", "14251764 46 18410576184180000952", "14849402 71 11815311846711086746", "15152005 1 17554601073594755775", "15183329 4 18187643592131579282", "15461852 350 18409733972091696788", "15510794 2 18131073706873503310", "15716309 27 14261630634167159520", "15979999 66 18410858785642092420", "18643901 69 18271525386192405415", "18681886 176 18409725197267971368", "195137 175 17022910047646648684", "21150785 3 18335421262404102440", "21267235 1 18335139826245731993", "21360442 43 17968382350444020442", "21360443 120 17385722478705544738", "23559900 14 18267574879246966601", "246663 6 16272210787158907432", "5104073 3 9943263557343097133", "54039377 194 18187651357860218363", "58260988 114 15338540765721860685", "59521270 166 18341050731483310653", "636775 8 18114186384585916715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46456, 10, -2 }, { 3031, 10, -2 }, { 214, 10, -2 }, { 103, 10, -2 }, { 9967, 10, -2 }, { 37, 10, -2 }, { -5, 10, -2 }, { 59, 10, -1 }, { 968, 10, -2 }, { -585, 10, -2 }, { 48, 10, -2 }, { -34, 10, -2 }, { 7, 10, -2 }, { 54, 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 { 918948, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 277, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 196, 50, 84, 97, 6, 131, 251, 260, 223, 203, 29, 186, 244, 35, 41, 77, 69, 254, 189, 99, 267, 3, 86, 188, 291, 250, 66, 279, 94, 209, 31, 234, 187, 179, 294, 38, 93, 184, 308, 14, 123, 215, 315, 310, 259, 159, 5, 195, 210, 289, 142, 181, 228, 24, 7, 150, 70, 164, 174, 222, 79, 19, 149, 109, 39, 125, 46, 151, 26, 96, 214, 224, 225, 212, 280, 124, 286, 175, 16, 262, 92, 133, 233, 177, 140, 241, 165, 27, 47, 56, 88, 144, 304, 23, 178, 162, 306, 163, 236, 122, 288, 153, 30, 299, 190, 42, 147, 45, 192, 201, 22, 120, 83, 44, 103, 59, 49, 303, 269, 197, 21, 298, 100, 160, 193, 54, 136, 230, 132, 127, 284, 134, 290, 28, 67, 130, 119, 146, 116, 281, 52, 256, 275, 75, 128, 104, 218, 198, 252, 161, 292, 237, 8, 101, 2, 58, 111, 51, 43, 13, 257, 91, 73, 107, 32, 235, 219, 283, 126, 245, 74, 220, 40, 110, 180, 243, 172, 302, 4, 173, 60, 135, 138, 312, 114, 48, 33, 204, 273, 53, 206, 296, 200, 145, 240, 112, 278, 301, 90, 85, 15, 316, 108, 117, 157, 37, 71, 80, 166, 272, 72, 232, 261, 263, 152, 87, 207, 199, 217, 285, 313, 9, 68, 271, 102, 61, 277, 76, 143, 182, 239, 137, 12, 121, 238, 282, 274, 169, 311, 115, 55, 57, 63, 314, 106, 10, 141, 154, 155, 305, 300, 176, 216, 81, 20, 18, 171, 191, 167, 194, 247, 78, 231, 89, 227, 62, 148, 17, 249, 64, 105, 253, 183, 113, 82, 170, 297, 242, 208, 229, 266, 11, 156, 276, 221, 25, 295, 264, 129, 211, 95, 255, 65, 287, 98, 307, 185, 205, 265, 202, 258, 293, 317, 139, 158, 248, 213, 270, 268, 36, 226, 309, 246, 168, 118 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "12 0.14", "14 -0.12", "16 -0.12", "17 0.54", "18 0.28", "19 0.54", "2 -0.36", "20 0.09", "21 0.09", "22 0.14", "23 0.28", "24 0.28", "3 -0.57", "4 -0.36", "48 0.4", "5 -0.57" } }, { 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 { 12, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 14 16 17 19 20 21 rings" } } }, count { heavy-atom 24, 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 9 } } }