PC-Compounds ::= { { id { id cid 104150 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 12, 14, 10, 12, 5, 7, 10, 6, 16, 17, 8, 18, 19, 9, 20, 21, 11, 22, 23, 12, 24, 25, 13, 26, 27, 28, 29, 30, 31, 15, 32, 33, 34, 35, 36 }, order { single, single, double, 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, 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 }, conformers { { x { { -35036, 10, -4 }, { 8398, 10, -4 }, { -25219, 10, -4 }, { 11783, 10, -4 }, { 20031, 10, -4 }, { 30837, 10, -4 }, { 77, 10, -4 }, { 3928, 10, -3 }, { -1216, 10, -3 }, { 15124, 10, -4 }, { 49562, 10, -4 }, { -24617, 10, -4 }, { 27636, 10, -4 }, { -47636, 10, -4 }, { -58058, 10, -4 }, { 13449, 10, -4 }, { 24644, 10, -4 }, { 26114, 10, -4 }, { 3738, 10, -3 }, { 211, 10, -3 }, { -1994, 10, -4 }, { 32787, 10, -4 }, { 44413, 10, -4 }, { -14178, 10, -4 }, { -10287, 10, -4 }, { 56398, 10, -4 }, { 55499, 10, -4 }, { 447, 10, -2 }, { 29529, 10, -4 }, { 263, 10, -2 }, { 36337, 10, -4 }, { -46768, 10, -4 }, { -50538, 10, -4 }, { -58913, 10, -4 }, { -55205, 10, -4 }, { -67838, 10, -4 } }, y { { -287, 10, -3 }, { 28968, 10, -4 }, { -7473, 10, -4 }, { 6869, 10, -4 }, { -293, 10, -3 }, { -9049, 10, -4 }, { 1665, 10, -4 }, { -19467, 10, -4 }, { 1812, 10, -4 }, { 20506, 10, -4 }, { -25823, 10, -4 }, { -3461, 10, -4 }, { 24812, 10, -4 }, { -7425, 10, -4 }, { -6136, 10, -4 }, { -10782, 10, -4 }, { 1762, 10, -4 }, { -13779, 10, -4 }, { -1229, 10, -4 }, { -8461, 10, -4 }, { 7806, 10, -4 }, { -273, 10, -2 }, { -14756, 10, -4 }, { 12071, 10, -4 }, { -4343, 10, -4 }, { -18286, 10, -4 }, { -33216, 10, -4 }, { -30903, 10, -4 }, { 3539, 10, -3 }, { 23711, 10, -4 }, { 19168, 10, -4 }, { -17908, 10, -4 }, { -1334, 10, -4 }, { 427, 10, -3 }, { -12031, 10, -4 }, { -954, 10, -3 } }, z { { 4684, 10, -4 }, { -6277, 10, -4 }, { -15678, 10, -4 }, { 131, 10, -4 }, { 7319, 10, -4 }, { -1534, 10, -4 }, { -6415, 10, -4 }, { 5842, 10, -4 }, { 2657, 10, -4 }, { -325, 10, -4 }, { -3385, 10, -4 }, { -4138, 10, -4 }, { 6911, 10, -4 }, { -348, 10, -4 }, { 10555, 10, -4 }, { 11231, 10, -4 }, { 16057, 10, -4 }, { -10239, 10, -4 }, { -5544, 10, -4 }, { -10098, 10, -4 }, { -15266, 10, -4 }, { 9921, 10, -4 }, { 14303, 10, -4 }, { 596, 10, -3 }, { 1153, 10, -3 }, { -7421, 10, -4 }, { 2082, 10, -4 }, { -11775, 10, -4 }, { 4815, 10, -4 }, { 17703, 10, -4 }, { 3534, 10, -4 }, { -3418, 10, -4 }, { -8981, 10, -4 }, { 13857, 10, -4 }, { 19331, 10, -4 }, { 704, 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 "000196D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 13859, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15223, 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 { "10912923 1 17774726476135309883", "12553582 1 18338220567073803830", "12841375 25 18409728422566812066", "13533116 47 18339083791354884971", "13911852 28 18267299820508621919", "13955234 65 18339361993192054328", "14251732 14 14562826477567400483", "14251764 30 18339084766075772630", "14252887 29 18261667159967526328", "15527383 91 18342175561769021672", "15806764 133 17603856815448700341", "15842332 3 17702088382321903909", "1813 80 18199762362148707734", "20339313 130 18410570686838269880", "20388580 30 18114190705111493678", "20645477 70 18263624295112889759", "20671657 53 18409732833218552808", "20871998 22 18411129209091956616", "21041028 32 18343019956434474705", "23532345 12 18202284676108646121", "23598291 2 18200864171204159559", "328317 168 9151162152083081987", "3421961 26 18410572890298878730", "465052 167 18412553101892677487", "5104073 3 18130516335660762627", "6049 1 17822559573659766869", "621550 5 17821730511669377837", "7364860 26 18341327902945020936", "77188 2 18338518543615435676", "8863177 126 18041292066177805179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2861, 10, -1 }, { 1082, 10, -2 }, { 272, 10, -2 }, { 98, 10, -2 }, { 106, 10, -1 }, { 158, 10, -2 }, { 9, 10, -2 }, { -859, 10, -2 }, { -234, 10, -2 }, { -483, 10, -2 }, { 5, 10, -2 }, { 52, 10, -2 }, { -9, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5327, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1799, 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, 365, 190, 316, 154, 111, 256, 184, 7, 288, 170, 10, 322, 79, 319, 355, 309, 17, 234, 4, 128, 156, 11, 215, 65, 340, 85, 181, 333, 221, 21, 120, 279, 22, 318, 125, 187, 177, 6, 317, 44, 249, 274, 43, 141, 188, 51, 346, 336, 57, 352, 198, 360, 180, 195, 2, 9, 80, 36, 210, 109, 211, 357, 245, 157, 199, 232, 64, 260, 339, 150, 293, 61, 326, 254, 194, 272, 312, 219, 78, 299, 218, 92, 89, 242, 369, 72, 303, 19, 269, 285, 8, 315, 131, 270, 73, 38, 166, 13, 264, 367, 202, 237, 29, 228, 349, 143, 280, 152, 262, 149, 3, 278, 90, 227, 12, 323, 32, 239, 298, 107, 207, 351, 214, 320, 121, 282, 56, 5, 67, 347, 364, 350, 331, 66, 191, 302, 223, 337, 75, 220, 321, 313, 343, 69, 52, 42, 16, 58, 203, 294, 62, 201, 182, 18, 123, 335, 304, 225, 345, 15, 40, 63, 130, 164, 334, 197, 14, 100, 290, 358, 136, 301, 361, 91, 212, 200, 252, 20, 47, 37, 77, 134, 135, 314, 153, 342, 110, 353, 338, 368, 76, 196, 235, 306, 366, 84, 217, 185, 148, 49, 222, 273, 24, 144, 93, 311, 175, 158, 231, 115, 328, 204, 229, 74, 295, 23, 27, 108, 271, 268, 118, 103, 286, 172, 31, 310, 60, 98, 208, 88, 59, 226, 240, 165, 68, 241, 179, 281, 176, 53, 209, 45, 224, 96, 167, 173, 265, 132, 139, 233, 160, 297, 266, 186, 307, 162, 305, 95, 348, 363, 300, 257, 105, 244, 82, 26, 50, 161, 356, 39, 289, 359, 33, 138, 206, 99, 87, 101, 46, 284, 133, 362, 163, 25, 332, 325, 34, 248, 112, 251, 275, 147, 146, 255, 122, 327, 114, 140, 48, 236, 243, 145, 267, 129, 97, 330, 116, 291, 308, 259, 124, 292, 28, 104, 41, 341, 54, 151, 113, 189, 155, 168, 216, 276, 213, 354, 183, 329, 119, 238, 324, 253, 117, 205, 169, 86, 106, 94, 71, 344, 70, 81, 178, 296, 171, 174, 83, 258, 250, 127, 142, 193, 283, 102, 246, 30, 277, 35, 192, 287, 230, 55, 137, 247, 126, 261, 263, 159 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.43", "10 0.57", "12 0.66", "13 0.06", "14 0.28", "2 -0.57", "3 -0.57", "4 -0.66", "5 0.3", "7 0.3", "9 0.06" } }, { 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 { 9, 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 { "3", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor" } } }, count { heavy-atom 15, 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 1 } } }