PC-Compound ::= { id { id cid 344255 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11 }, aid2 { 7, 8, 10, 26, 10, 6, 21, 22, 6, 7, 12, 13, 10, 14, 15, 16, 9, 17, 18, 11, 19, 20, 23, 24, 25 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 10, below 14, 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 }, conformers { { x { { -12705, 10, -4 }, { 12388, 10, -4 }, { 31126, 10, -4 }, { 33467, 10, -4 }, { 12542, 10, -4 }, { 20045, 10, -4 }, { -1405, 10, -4 }, { -27282, 10, -4 }, { -38884, 10, -4 }, { 21959, 10, -4 }, { -5125, 10, -3 }, { 11718, 10, -4 }, { 18451, 10, -4 }, { 14966, 10, -4 }, { -68, 10, -3 }, { -5758, 10, -4 }, { -24797, 10, -4 }, { -30079, 10, -4 }, { -36151, 10, -4 }, { -41387, 10, -4 }, { 38221, 10, -4 }, { 32715, 10, -4 }, { -49267, 10, -4 }, { -59484, 10, -4 }, { -54521, 10, -4 }, { 13746, 10, -4 } }, y { { 7263, 10, -4 }, { -17631, 10, -4 }, { -12851, 10, -4 }, { 10554, 10, -4 }, { 13627, 10, -4 }, { 5017, 10, -4 }, { 8625, 10, -4 }, { 1289, 10, -4 }, { -869, 10, -4 }, { -9159, 10, -4 }, { -5866, 10, -4 }, { 23907, 10, -4 }, { 14256, 10, -4 }, { 4792, 10, -4 }, { -1121, 10, -4 }, { 1564, 10, -3 }, { -8122, 10, -4 }, { 8634, 10, -4 }, { -82, 10, -2 }, { 8497, 10, -4 }, { 5337, 10, -4 }, { 20147, 10, -4 }, { -15407, 10, -4 }, { -7369, 10, -4 }, { 1353, 10, -4 }, { -26787, 10, -4 } }, z { { 5005, 10, -4 }, { 4478, 10, -4 }, { -7349, 10, -4 }, { 7029, 10, -4 }, { -5286, 10, -4 }, { 4977, 10, -4 }, { -916, 10, -3 }, { -3851, 10, -4 }, { 5801, 10, -4 }, { -116, 10, -4 }, { -1528, 10, -4 }, { -1502, 10, -4 }, { -14531, 10, -4 }, { 1467, 10, -3 }, { -14095, 10, -4 }, { -16361, 10, -4 }, { -887, 10, -3 }, { -11478, 10, -4 }, { 13488, 10, -4 }, { 1093, 10, -3 }, { 14388, 10, -4 }, { 10398, 10, -4 }, { -6517, 10, -4 }, { 5524, 10, -4 }, { -908, 10, -3 }, { 1229, 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 "000540BF00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 78877, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35579, 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 { "11987891 27 18202278143853551637", "12932764 1 17632285787843476045", "14251710 61 18341056220430474231", "14251717 144 18335420192503578107", "14252887 29 18334296474213405201", "14350558 41 18334862727270912101", "15757776 16 18113617846098950954", "15775835 57 17846497075445964531", "177051 138 18272091582729288317", "17834074 16 18260833752219404227", "20201158 50 18040156218978309891", "20279233 1 17749108907037149953", "20645477 70 18413102836632162127", "20871998 22 18260545584976680084", "22485316 2 18272366499628574029", "23048698 100 17917996079164986889", "23380061 451 17918274259632977057", "23557571 272 16370994187851022596", "581208 293 18335420192208198481", "94968 8 18334299738272615862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2135, 10, -1 }, { 804, 10, -2 }, { 146, 10, -2 }, { 9, 10, -1 }, { 928, 10, -2 }, { 32, 10, -2 }, { -3, 10, -2 }, { 193, 10, -2 }, { 43, 10, -2 }, { -122, 10, -2 }, { -7, 10, -2 }, { -12, 10, -2 }, { -1, 10, -1 }, { 24, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 379206, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 72, 61, 319, 251, 7, 4, 306, 3, 287, 278, 200, 48, 261, 167, 265, 100, 228, 291, 58, 254, 225, 94, 282, 214, 44, 314, 24, 169, 317, 310, 148, 170, 59, 300, 308, 206, 304, 10, 204, 201, 79, 108, 32, 316, 229, 199, 293, 26, 303, 153, 276, 118, 231, 266, 186, 252, 97, 203, 154, 290, 134, 259, 320, 25, 260, 137, 311, 53, 188, 176, 212, 257, 51, 165, 256, 279, 87, 15, 313, 130, 126, 213, 133, 197, 111, 222, 35, 104, 249, 223, 312, 230, 239, 307, 47, 2, 18, 103, 292, 110, 143, 305, 234, 73, 88, 16, 232, 245, 246, 33, 195, 296, 178, 70, 295, 217, 174, 275, 286, 318, 6, 247, 299, 274, 8, 258, 150, 69, 183, 114, 253, 263, 298, 155, 221, 67, 149, 34, 315, 49, 127, 233, 218, 202, 27, 220, 115, 226, 122, 255, 36, 309, 209, 297, 46, 190, 12, 74, 41, 64, 294, 242, 244, 135, 301, 240, 121, 262, 164, 156, 77, 224, 106, 52, 99, 283, 93, 219, 158, 172, 23, 28, 281, 81, 227, 56, 96, 236, 71, 208, 207, 289, 45, 83, 235, 175, 243, 21, 13, 302, 277, 5, 184, 120, 284, 187, 95, 1, 38, 55, 280, 210, 91, 285, 11, 78, 269, 264, 171, 182, 147, 194, 215, 109, 270, 125, 37, 92, 271, 191, 159, 144, 22, 216, 132, 29, 17, 198, 82, 205, 288, 19, 54, 140, 181, 113, 89, 63, 151, 250, 168, 152, 189, 65, 75, 157, 272, 123, 160, 193, 31, 145, 248, 50, 76, 273, 43, 107, 102, 68, 161, 116, 30, 180, 90, 129, 136, 80, 57, 40, 84, 62, 185, 14, 141, 119, 39, 60, 112, 146, 42, 117, 237, 142, 268, 163, 139, 138, 20, 267, 85, 173, 66, 131, 162, 192, 86, 166, 105, 196, 238, 177, 101, 241, 124, 179, 211, 98, 128 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 -0.46", "10 0.66", "2 -0.65", "21 0.36", "22 0.36", "26 0.5", "3 -0.57", "4 -0.99", "6 0.33", "7 0.23", "8 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 10 anion", "5 1 5 7 8 9 hydrophobe" } } }, count { heavy-atom 11, 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 1 } }