PC-Compounds ::= { { id { id cid 53518650 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 9, 4, 7, 9, 10, 16, 19, 5, 8, 20, 6, 21, 22, 7, 23, 24, 25, 26, 11, 12, 10, 13, 14, 27, 15, 28, 18, 29, 17, 30, 17, 31, 18, 32, 33, 34, 35, 36, 37 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 8, below 20, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 1766, 10, -3 }, { -2635, 10, -4 }, { 23949, 10, -4 }, { -11087, 10, -4 }, { -23948, 10, -4 }, { -24674, 10, -4 }, { -10095, 10, -4 }, { -13759, 10, -4 }, { 10899, 10, -4 }, { 17691, 10, -4 }, { -16196, 10, -4 }, { -13779, 10, -4 }, { 19028, 10, -4 }, { -18653, 10, -4 }, { -16236, 10, -4 }, { 29266, 10, -4 }, { -18672, 10, -4 }, { 2635, 10, -3 }, { 24892, 10, -4 }, { -6207, 10, -4 }, { -22852, 10, -4 }, { -32955, 10, -4 }, { -30737, 10, -4 }, { -28987, 10, -4 }, { -8054, 10, -4 }, { -6759, 10, -4 }, { -16215, 10, -4 }, { -12022, 10, -4 }, { 15402, 10, -4 }, { -2055, 10, -3 }, { -16268, 10, -4 }, { 34673, 10, -4 }, { -20586, 10, -4 }, { 2924, 10, -3 }, { 1505, 10, -3 }, { 32146, 10, -4 }, { 28203, 10, -4 } }, y { { 23943, 10, -4 }, { 17472, 10, -4 }, { -5271, 10, -4 }, { 8861, 10, -4 }, { 17035, 10, -4 }, { 25785, 10, -4 }, { 2899, 10, -3 }, { -4869, 10, -4 }, { 1605, 10, -3 }, { 4062, 10, -4 }, { -15705, 10, -4 }, { -6661, 10, -4 }, { 119, 10, -4 }, { -28333, 10, -4 }, { -19288, 10, -4 }, { -15108, 10, -4 }, { -30124, 10, -4 }, { -1201, 10, -3 }, { -4948, 10, -4 }, { 7694, 10, -4 }, { 23527, 10, -4 }, { 10982, 10, -4 }, { 34769, 10, -4 }, { 20098, 10, -4 }, { 30704, 10, -4 }, { 37752, 10, -4 }, { -14428, 10, -4 }, { 1571, 10, -4 }, { 5419, 10, -4 }, { -36769, 10, -4 }, { -20682, 10, -4 }, { -23454, 10, -4 }, { -39955, 10, -4 }, { -17825, 10, -4 }, { -2668, 10, -4 }, { 2738, 10, -4 }, { -14708, 10, -4 } }, z { { -9006, 10, -4 }, { 366, 10, -4 }, { -5182, 10, -4 }, { 8835, 10, -4 }, { 10756, 10, -4 }, { -1706, 10, -4 }, { -4531, 10, -4 }, { 2974, 10, -4 }, { -244, 10, -3 }, { 2662, 10, -4 }, { 11413, 10, -4 }, { -10859, 10, -4 }, { 15792, 10, -4 }, { 602, 10, -3 }, { -16253, 10, -4 }, { 2742, 10, -4 }, { -7813, 10, -4 }, { 15842, 10, -4 }, { -19612, 10, -4 }, { 18556, 10, -4 }, { 19539, 10, -4 }, { 12175, 10, -4 }, { -252, 10, -4 }, { -10024, 10, -4 }, { -15143, 10, -4 }, { 114, 10, -3 }, { 22205, 10, -4 }, { -17719, 10, -4 }, { 24489, 10, -4 }, { 12591, 10, -4 }, { -27024, 10, -4 }, { -1516, 10, -4 }, { -12013, 10, -4 }, { 24483, 10, -4 }, { -2377, 10, -3 }, { -22386, 10, -4 }, { -23256, 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 "0330A13A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 456693, 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 { 25373, 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 { "11321824 6 18336827481129004993", "12553582 1 18050569843760344859", "12592029 89 17905884782718663657", "13538477 17 18041853817518085520", "14817 1 12733462715696352339", "15309172 13 18051700944862163473", "15375462 175 17906754513179229136", "15852999 172 17630591332918547934", "15881359 60 18059855043574016735", "16752209 62 18337387145896733387", "16945 1 18189627042167401977", "20645476 183 17751946638884100364", "20645477 70 16901020683435423495", "20691752 17 15732933000434002953", "21731516 1 18267870656053146914", "2255824 54 16971389427559624991", "23419403 2 16899259029114629976", "23559900 14 18056479444905483838", "23728640 28 18193823852191402058", "257057 1 18123725785331480595", "3060560 45 17978210674425504333", "34934 24 18051990395872503193", "465052 167 17897755096874831681", "5845 1 10330970031782607707", "81228 2 18341880918565045419", "8272917 22 17186452776824699067", "90525 40 17900832547757220240" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37518, 10, -2 }, { 424, 10, -2 }, { 367, 10, -2 }, { 16, 10, -1 }, { 231, 10, -2 }, { 38, 10, -2 }, { 19, 10, -2 }, { 31, 10, -2 }, { -34, 10, -2 }, { -296, 10, -2 }, { 62, 10, -2 }, { 58, 10, -2 }, { 49, 10, -2 }, { -6, 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 { 810583, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2073, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 23, 8, 20, 35, 26, 16, 21, 25, 12, 9, 17, 3, 14, 2, 31, 6, 41, 32, 10, 37, 7, 36, 19, 24, 5, 39, 30, 33, 15, 34, 22, 13, 42, 18, 38, 27, 28, 40, 11, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "10 -0.24", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.3", "17 -0.15", "18 -0.15", "19 0.26", "2 -0.66", "27 0.15", "28 0.15", "29 0.15", "3 0.05", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.44", "7 0.3", "8 -0.14", "9 0.71" } }, { 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 { 4, 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 { "5", "1 1 acceptor", "1 3 cation", "5 2 4 5 6 7 rings", "5 3 10 13 16 18 rings", "6 8 11 12 14 15 17 rings" } } }, count { heavy-atom 19, 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 } } }