PC-Compounds ::= { { id { id cid 54108293 }, 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 }, element { cl, cl, cl, cl, p, o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 7, 8, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 17, 17, 17, 18, 18, 19 }, aid2 { 12, 14, 16, 19, 6, 7, 8, 9, 11, 17, 18, 11, 12, 13, 20, 21, 15, 14, 22, 16, 16, 23, 24, 25, 26, 19, 27, 28 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 9, parity any, type tetrahedral }, planar { left 18, ltop 8, lbottom 27, right 19, rtop 4, rbottom 28, parity any, type planar } }, 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 }, conformers { { x { { 3313, 10, -4 }, { 48278, 10, -4 }, { 5538, 10, -3 }, { -39247, 10, -4 }, { -23693, 10, -4 }, { -8182, 10, -4 }, { -23407, 10, -4 }, { -30753, 10, -4 }, { -30057, 10, -4 }, { 1262, 10, -3 }, { -1513, 10, -4 }, { 15678, 10, -4 }, { 22824, 10, -4 }, { 36087, 10, -4 }, { 28939, 10, -4 }, { 39144, 10, -4 }, { -35734, 10, -4 }, { -31929, 10, -4 }, { -3775, 10, -3 }, { -6673, 10, -4 }, { -1667, 10, -4 }, { 2044, 10, -3 }, { 3131, 10, -3 }, { -33688, 10, -4 }, { -41664, 10, -4 }, { -41271, 10, -4 }, { -27747, 10, -4 }, { -41979, 10, -4 } }, y { { 23332, 10, -4 }, { -19168, 10, -4 }, { 10867, 10, -4 }, { 37323, 10, -4 }, { -12281, 10, -4 }, { -7605, 10, -4 }, { -25554, 10, -4 }, { -125, 10, -3 }, { -1407, 10, -3 }, { -1431, 10, -4 }, { -5712, 10, -4 }, { 11518, 10, -4 }, { -10764, 10, -4 }, { -7153, 10, -4 }, { 1513, 10, -3 }, { 5795, 10, -4 }, { -31591, 10, -4 }, { 11809, 10, -4 }, { 20806, 10, -4 }, { 171, 10, -3 }, { -15108, 10, -4 }, { -20869, 10, -4 }, { 25234, 10, -4 }, { -40618, 10, -4 }, { -24706, 10, -4 }, { -34319, 10, -4 }, { 14112, 10, -4 }, { 18555, 10, -4 } }, z { { 3311, 10, -4 }, { -5088, 10, -4 }, { 4634, 10, -4 }, { -3574, 10, -4 }, { 6219, 10, -4 }, { 647, 10, -3 }, { -3066, 10, -4 }, { -3303, 10, -4 }, { 19708, 10, -4 }, { -3223, 10, -4 }, { -5889, 10, -4 }, { 971, 10, -4 }, { -5045, 10, -4 }, { -2666, 10, -4 }, { 3347, 10, -4 }, { 1529, 10, -4 }, { -659, 10, -3 }, { 75, 10, -4 }, { -782, 10, -3 }, { -12063, 10, -4 }, { -11525, 10, -4 }, { -8293, 10, -4 }, { 6617, 10, -4 }, { -12396, 10, -4 }, { -12663, 10, -4 }, { 2431, 10, -4 }, { 9766, 10, -4 }, { -17518, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0339A08500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 315272, 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 { 10148, 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 { "1100329 8 16536515458728399122", "11045515 52 17974558406636980463", "11405975 8 18334574608090622898", "11578080 2 17273388738232660904", "12107183 9 18046614612914921906", "12403259 226 18127124401832695435", "12500047 106 18337669720089633885", "12507560 40 18410579487326421142", "13583140 156 17774430702637399350", "13675066 3 18408327704877189034", "15196674 1 18340485573727002748", "15375358 24 18342453699556344740", "18186145 218 17988095468795622662", "20645477 56 18412830187807768361", "20645477 70 17988926622419131406", "21065198 57 18410573972646454948", "21279426 13 18195528082592939572", "21421861 104 17678726840203269682", "21524375 3 18043811988293951181", "2306618 200 18201444722402902347", "23402539 116 18265607865898238271", "23559900 14 18270108140656061883", "3084891 72 18124311597701740985", "335352 9 18195245521052598796", "4214541 1 18411981368709471550", "5104073 3 18411699877032836466", "5283173 99 18337951195293613416", "59755656 520 18262231098353990341", "633830 44 17240773878079429702", "9709674 26 18413387631238901180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37886, 10, -2 }, { 1055, 10, -2 }, { 366, 10, -2 }, { 96, 10, -2 }, { 597, 10, -2 }, { 34, 10, -2 }, { 29, 10, -2 }, { 16, 10, -1 }, { -51, 10, -2 }, { -532, 10, -2 }, { -48, 10, -2 }, { -59, 10, -2 }, { -28, 10, -2 }, { 133, 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 { 7209, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 237, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 42, 234, 292, 303, 49, 142, 176, 155, 67, 112, 180, 226, 118, 232, 129, 128, 205, 143, 7, 220, 218, 224, 111, 243, 96, 154, 289, 103, 284, 9, 133, 236, 310, 55, 10, 295, 158, 23, 77, 181, 57, 247, 290, 113, 261, 18, 187, 198, 260, 3, 108, 171, 239, 104, 288, 193, 294, 117, 301, 208, 242, 25, 122, 100, 33, 136, 83, 110, 225, 228, 30, 36, 28, 311, 132, 91, 109, 189, 144, 199, 92, 248, 308, 37, 265, 164, 223, 68, 276, 207, 186, 61, 204, 251, 21, 31, 268, 74, 274, 203, 217, 52, 165, 299, 283, 282, 45, 2, 173, 98, 206, 287, 305, 195, 240, 285, 170, 134, 125, 172, 168, 244, 221, 257, 87, 250, 277, 293, 263, 151, 114, 309, 69, 130, 167, 190, 99, 32, 245, 281, 280, 105, 233, 79, 258, 71, 137, 201, 145, 313, 127, 97, 94, 8, 153, 157, 194, 162, 38, 35, 80, 50, 246, 81, 296, 6, 63, 43, 141, 215, 291, 229, 300, 267, 307, 106, 123, 278, 56, 54, 212, 156, 270, 161, 302, 29, 219, 150, 264, 88, 262, 22, 149, 312, 72, 11, 46, 73, 41, 252, 297, 116, 169, 286, 273, 66, 147, 47, 107, 148, 177, 48, 200, 227, 44, 60, 254, 70, 19, 266, 65, 84, 175, 34, 85, 196, 64, 14, 86, 20, 131, 174, 238, 51, 214, 163, 101, 27, 121, 26, 235, 146, 82, 140, 231, 279, 152, 178, 210, 216, 298, 138, 15, 76, 272, 304, 16, 256, 179, 39, 12, 126, 209, 160, 185, 124, 306, 89, 75, 102, 222, 230, 241, 249, 202, 62, 182, 259, 4, 237, 213, 5, 211, 255, 269, 188, 271, 40, 166, 120, 159, 24, 275, 183, 191, 139, 59, 93, 95, 119, 53, 197, 135, 115, 192, 58, 13, 78, 253, 17, 184 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.18", "10 -0.14", "11 0.42", "12 0.18", "13 -0.15", "14 0.18", "15 -0.15", "16 0.18", "17 0.28", "18 -0.07", "19 -0.01", "2 -0.18", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "3 -0.18", "4 -0.14", "5 1.51", "6 -0.55", "7 -0.55", "8 -0.35", "9 -0.7" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "2", "1 9 acceptor", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }