PC-Compounds ::= { { id { id cid 13945 }, 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 }, element { p, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 19, 19 }, aid2 { 4, 6, 7, 8, 13, 15, 12, 28, 16, 18, 33, 34, 15, 17, 18, 18, 20, 20, 31, 32, 13, 14, 21, 16, 22, 15, 23, 24, 25, 26, 27, 19, 29, 20, 30 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 14, bottom 13, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 16, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 9, bottom 14, below 25, parity clockwise, 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 }, conformers { { x { { -35858, 10, -4 }, { -3433, 10, -4 }, { -6873, 10, -4 }, { -27283, 10, -4 }, { 36928, 10, -4 }, { -26174, 10, -4 }, { -47348, 10, -4 }, { -40914, 10, -4 }, { 16673, 10, -4 }, { 37787, 10, -4 }, { 38596, 10, -4 }, { -8475, 10, -4 }, { -14507, 10, -4 }, { 5091, 10, -4 }, { 8803, 10, -4 }, { -22148, 10, -4 }, { 10152, 10, -4 }, { 30832, 10, -4 }, { 16656, 10, -4 }, { 31496, 10, -4 }, { -14615, 10, -4 }, { -20872, 10, -4 }, { 4169, 10, -4 }, { 12609, 10, -4 }, { 14155, 10, -4 }, { -15906, 10, -4 }, { -30529, 10, -4 }, { -2473, 10, -4 }, { -619, 10, -4 }, { 11643, 10, -4 }, { 34005, 10, -4 }, { 48738, 10, -4 }, { -28974, 10, -4 }, { -54518, 10, -4 } }, y { { -15242, 10, -4 }, { 11707, 10, -4 }, { 40267, 10, -4 }, { -2409, 10, -4 }, { 14079, 10, -4 }, { -22484, 10, -4 }, { -8601, 10, -4 }, { -24052, 10, -4 }, { 3218, 10, -4 }, { -8327, 10, -4 }, { -31283, 10, -4 }, { 2761, 10, -3 }, { 17618, 10, -4 }, { 21678, 10, -4 }, { 15074, 10, -4 }, { 6416, 10, -4 }, { -8832, 10, -4 }, { 3515, 10, -4 }, { -20324, 10, -4 }, { -19627, 10, -4 }, { 29164, 10, -4 }, { 22449, 10, -4 }, { 14252, 10, -4 }, { 29019, 10, -4 }, { 22182, 10, -4 }, { 896, 10, -4 }, { 10712, 10, -4 }, { 46179, 10, -4 }, { -9, 10, -1 }, { -29784, 10, -4 }, { -40205, 10, -4 }, { -31275, 10, -4 }, { -31035, 10, -4 }, { -14311, 10, -4 } }, z { { 1221, 10, -4 }, { 10252, 10, -4 }, { -224, 10, -4 }, { 6089, 10, -4 }, { 3876, 10, -4 }, { -9515, 10, -4 }, { -8019, 10, -4 }, { 12269, 10, -4 }, { 1816, 10, -4 }, { 35, 10, -3 }, { -3281, 10, -4 }, { -6594, 10, -4 }, { 318, 10, -3 }, { -9617, 10, -4 }, { 3561, 10, -4 }, { -3757, 10, -4 }, { -217, 10, -4 }, { 2105, 10, -4 }, { -1937, 10, -4 }, { -1557, 10, -4 }, { -15514, 10, -4 }, { 10676, 10, -4 }, { -17634, 10, -4 }, { -12684, 10, -4 }, { 9967, 10, -4 }, { -1082, 10, -3 }, { -9347, 10, -4 }, { -6569, 10, -4 }, { -322, 10, -4 }, { -3488, 10, -4 }, { -4788, 10, -4 }, { -3102, 10, -4 }, { -13422, 10, -4 }, { -11512, 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 "0000367900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 191304, 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 { 6098, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18340208488122232246", "10967382 1 18266740371137240594", "116883 192 18336542729393278661", "12500047 106 17687746039248748236", "12506688 2 18342175574416709121", "12553582 1 18337966678523647239", "12633257 1 17843694261329702939", "13004483 165 18339350877890401775", "13140716 1 18340211773719479347", "13544653 18 18413108385508121779", "138480 1 15023585169765037325", "14223421 5 18341325592215471492", "14251705 54 18336831986702906539", "14790565 3 17761776573585232340", "14863182 85 18119537788849754868", "15352361 1 18410291419606962391", "15422964 175 18409444816922403773", "17357779 13 18337375094123510319", "17859628 97 16894833138377785091", "19141452 34 18268717108587592513", "19591789 44 17039803230982545204", "20291156 8 18411702097188315631", "20645477 70 17902217147120201855", "21665056 4 17688027513972231685", "221490 88 18339927009372936514", "2255824 54 17905895030220370989", "23557571 272 18261941973392016320", "23558518 356 18188497848352894176", "23559900 14 18267293249672181136", "2871803 45 18335978696807340327", "46194498 28 17604983888092364573", "474229 33 18338793550413232952", "6443956 14 18336826493777455661", "7364860 26 18049722124875367201", "81228 2 18187931616628039185", "8809292 202 18122065299688414434", "9709674 26 18197211438999939356" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35941, 10, -2 }, { 744, 10, -2 }, { 401, 10, -2 }, { 87, 10, -2 }, { 154, 10, -2 }, { 136, 10, -2 }, { 0, 10, 0 }, { -697, 10, -2 }, { -1, 10, -1 }, { 47, 10, -2 }, { 38, 10, -2 }, { 48, 10, -2 }, { -4, 10, -2 }, { 59, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 735629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2091, 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, 16, 36, 33, 29, 28, 12, 18, 35, 4, 23, 30, 11, 25, 20, 26, 32, 22, 14, 27, 13, 5, 19, 9, 31, 15, 6, 34, 24, 7, 17, 3, 21, 10, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 1.51", "10 -0.66", "11 -0.85", "12 0.28", "13 0.28", "15 0.58", "16 0.28", "17 -0.04", "18 0.84", "19 -0.14", "2 -0.56", "20 0.49", "28 0.4", "29 0.15", "3 -0.68", "30 0.15", "31 0.4", "32 0.4", "33 0.5", "34 0.5", "4 -0.55", "5 -0.57", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.47" } }, { 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 { 5, 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 { "12", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 1 6 7 8 anion", "5 2 12 13 14 15 rings", "6 9 10 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }