PC-Compounds ::= { { id { id cid 6542 }, 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 }, element { s, p, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 2, 10, 3, 4, 5, 13, 14, 7, 8, 9, 10, 17, 18, 11, 19, 20, 12, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 15, 31, 32, 16, 33, 34, 35, 36, 37, 38, 39, 40 }, 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, 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, 37, 38, 39, 40 }, conformers { { x { { 7087, 10, -4 }, { 18921, 10, -4 }, { 11734, 10, -4 }, { 32934, 10, -4 }, { 21243, 10, -4 }, { -29152, 10, -4 }, { -15444, 10, -4 }, { -29264, 10, -4 }, { -36334, 10, -4 }, { -9857, 10, -4 }, { -43466, 10, -4 }, { -36332, 10, -4 }, { 18281, 10, -4 }, { 32833, 10, -4 }, { 9707, 10, -4 }, { 4711, 10, -3 }, { -929, 10, -3 }, { -14791, 10, -4 }, { -24077, 10, -4 }, { -24141, 10, -4 }, { -32163, 10, -4 }, { -4687, 10, -3 }, { -15874, 10, -4 }, { -9719, 10, -4 }, { -48633, 10, -4 }, { -4942, 10, -3 }, { -43245, 10, -4 }, { -27062, 10, -4 }, { -38262, 10, -4 }, { -44336, 10, -4 }, { 19774, 10, -4 }, { 28049, 10, -4 }, { 27675, 10, -4 }, { 27545, 10, -4 }, { 14446, 10, -4 }, { -144, 10, -4 }, { 8025, 10, -4 }, { 47402, 10, -4 }, { 52515, 10, -4 }, { 52472, 10, -4 } }, y { { -167, 10, -2 }, { 302, 10, -4 }, { 9559, 10, -4 }, { -3832, 10, -4 }, { 7789, 10, -4 }, { -3423, 10, -4 }, { -8373, 10, -4 }, { 10883, 10, -4 }, { -6001, 10, -4 }, { -10584, 10, -4 }, { 16051, 10, -4 }, { -20813, 10, -4 }, { 21362, 10, -4 }, { -10956, 10, -4 }, { 28214, 10, -4 }, { -13477, 10, -4 }, { -1609, 10, -4 }, { -1813, 10, -3 }, { 16751, 10, -4 }, { 12802, 10, -4 }, { -305, 10, -4 }, { -32, 10, -2 }, { -17996, 10, -4 }, { -1447, 10, -4 }, { 17083, 10, -4 }, { 9644, 10, -4 }, { 26041, 10, -4 }, { -24073, 10, -4 }, { -2706, 10, -3 }, { -22875, 10, -4 }, { 27984, 10, -4 }, { 18865, 10, -4 }, { -20505, 10, -4 }, { -516, 10, -3 }, { 37415, 10, -4 }, { 30656, 10, -4 }, { 2159, 10, -3 }, { -19001, 10, -4 }, { -19196, 10, -4 }, { -4015, 10, -4 } }, z { { 13289, 10, -4 }, { 975, 10, -3 }, { -1523, 10, -4 }, { 2619, 10, -4 }, { 2262, 10, -3 }, { 105, 10, -3 }, { 192, 10, -4 }, { 4126, 10, -4 }, { -11438, 10, -4 }, { 14193, 10, -4 }, { 5683, 10, -4 }, { -14814, 10, -4 }, { -5852, 10, -4 }, { -9631, 10, -4 }, { -16278, 10, -4 }, { -13988, 10, -4 }, { -5824, 10, -4 }, { -4691, 10, -4 }, { -3566, 10, -4 }, { 1361, 10, -3 }, { -19838, 10, -4 }, { -10435, 10, -4 }, { 19567, 10, -4 }, { 20189, 10, -4 }, { -3908, 10, -4 }, { 12277, 10, -4 }, { 10185, 10, -4 }, { -19627, 10, -4 }, { -6023, 10, -4 }, { -2202, 10, -3 }, { 2732, 10, -4 }, { -10093, 10, -4 }, { -8286, 10, -4 }, { -17252, 10, -4 }, { -19808, 10, -4 }, { -12166, 10, -4 }, { -24834, 10, -4 }, { -23422, 10, -4 }, { -6373, 10, -4 }, { -15265, 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 "0000198E00000022" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 90246, 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 { "10366900 7 16660373592888669049", "12553582 1 17968091984615259749", "12596599 1 18337660992890174967", "13583140 156 16630227195462048264", "14250199 8 18261953067513711317", "17041 50 18186522133052160822", "17834072 14 16271649979618791322", "18186145 218 18041276651386444745", "192875 21 17898543579597196801", "20600515 1 18260820527856851048", "21639500 275 17677311927330461635", "22620623 9 18123482587720497340", "23402539 116 18334863771248879318", "23557571 272 17988062496415866947", "23559900 14 17203037509432783210", "23598291 2 18410014359961984605", "3060560 45 18115571751397577354", "5262128 65 18337398256549854015", "633830 44 18260830418918236523", "74978 22 18040997400965533715", "7832392 63 18338792317467384193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31438, 10, -2 }, { 831, 10, -2 }, { 26, 10, -1 }, { 183, 10, -2 }, { 129, 10, -2 }, { 161, 10, -2 }, { -18, 10, -2 }, { -166, 10, -2 }, { 323, 10, -2 }, { -7, 10, -2 }, { 97, 10, -2 }, { -55, 10, -2 }, { -33, 10, -2 }, { -82, 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 { 547339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2098, 10, -1 } } } } }, 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 { 34, 235, 53, 444, 29, 363, 144, 228, 471, 293, 36, 6, 341, 90, 150, 224, 107, 374, 348, 73, 302, 26, 23, 424, 16, 65, 257, 247, 3, 182, 119, 321, 12, 28, 255, 383, 222, 373, 286, 407, 230, 483, 115, 324, 449, 20, 126, 173, 315, 14, 264, 22, 190, 2, 482, 1, 124, 13, 307, 259, 61, 234, 409, 108, 128, 171, 43, 217, 438, 446, 40, 303, 167, 10, 211, 291, 41, 157, 193, 39, 313, 421, 18, 366, 205, 87, 237, 213, 294, 64, 35, 273, 329, 9, 297, 27, 355, 495, 42, 72, 149, 24, 160, 425, 354, 5, 361, 468, 180, 246, 100, 395, 21, 239, 248, 310, 135, 189, 113, 7, 4, 427, 67, 86, 191, 318 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.48", "10 0.23", "13 0.28", "14 0.28", "2 1.49", "3 -0.55", "4 -0.55", "5 -0.7", "6 -0.81", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 1, 10, 1 } }, { 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 5 acceptor", "1 6 cation" } } }, count { heavy-atom 16, 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 } } }