PC-Compounds ::= { { id { id cid 151900 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 12 }, aid2 { 11, 12, 4, 21, 22, 4, 5, 13, 14, 6, 15, 7, 8, 16, 17, 18, 9, 19, 10, 20, 11, 23, 11, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 3, bottom 6, below 15, 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 }, conformers { { x { { -38801, 10, -4 }, { 42849, 10, -4 }, { 2138, 10, -3 }, { 29193, 10, -4 }, { 6394, 10, -4 }, { 29983, 10, -4 }, { -606, 10, -4 }, { -81, 10, -4 }, { -14453, 10, -4 }, { -13926, 10, -4 }, { -21113, 10, -4 }, { -4082, 10, -3 }, { 24205, 10, -4 }, { 24163, 10, -4 }, { 24498, 10, -4 }, { 36105, 10, -4 }, { 34383, 10, -4 }, { 20057, 10, -4 }, { 4475, 10, -4 }, { 5428, 10, -4 }, { 42562, 10, -4 }, { 47464, 10, -4 }, { -19851, 10, -4 }, { -18941, 10, -4 }, { -37851, 10, -4 }, { -51336, 10, -4 }, { -34824, 10, -4 } }, y { { 2301, 10, -4 }, { 3135, 10, -4 }, { 5067, 10, -4 }, { -2155, 10, -4 }, { 4376, 10, -4 }, { -17255, 10, -4 }, { -6147, 10, -4 }, { 14278, 10, -4 }, { -6782, 10, -4 }, { 13641, 10, -4 }, { 3112, 10, -4 }, { -13571, 10, -4 }, { 1186, 10, -4 }, { 15702, 10, -4 }, { -307, 10, -4 }, { -22042, 10, -4 }, { -19668, 10, -4 }, { -21835, 10, -4 }, { -13871, 10, -4 }, { 22503, 10, -4 }, { 13202, 10, -4 }, { 1821, 10, -4 }, { -15038, 10, -4 }, { 21439, 10, -4 }, { -21871, 10, -4 }, { -14868, 10, -4 }, { -13745, 10, -4 } }, z { { 703, 10, -4 }, { 5623, 10, -4 }, { -613, 10, -3 }, { 4999, 10, -4 }, { -4423, 10, -4 }, { 2747, 10, -4 }, { -10105, 10, -4 }, { 2788, 10, -4 }, { -8535, 10, -4 }, { 436, 10, -3 }, { -1303, 10, -4 }, { 9277, 10, -4 }, { -16012, 10, -4 }, { -6387, 10, -4 }, { 14734, 10, -4 }, { 10479, 10, -4 }, { -6994, 10, -4 }, { 3218, 10, -4 }, { -15802, 10, -4 }, { 7258, 10, -4 }, { 7201, 10, -4 }, { -3372, 10, -4 }, { -13104, 10, -4 }, { 10039, 10, -4 }, { 2816, 10, -4 }, { 1197, 10, -3 }, { 18418, 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 "0002515C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 215532, 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 { 20297, 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 { "10130415 120 18342177786593911265", "11132069 177 17632578258004601269", "11769659 78 17894349999204175707", "12032990 46 18412833464567212831", "12251169 10 18060416940959770056", "124424 183 18408881841816220805", "12932764 1 17703494541840546500", "13675066 3 18411696573707132365", "13705890 14 17168146779524901157", "14252887 29 18130517378651934718", "14350558 41 17895202120494227343", "15375462 189 18342451573552671578", "15775835 57 17846774109627120114", "16945 1 17703795820848318141", "177051 138 18335143067996532866", "18186145 218 8502652623130020367", "19026448 4 17530679935637455557", "19026448 5 17458354056425191485", "200 152 15646767881984400296", "20201158 50 13912323447891449304", "20279233 1 15068628179984152224", "20281407 28 18333736818673810633", "20510252 161 17560522802496740832", "20653085 51 11311761899981296466", "21119208 17 8862944987361204792", "21293036 1 11241973680926629421", "21501925 9 18410576201628902029", "22445834 79 18339635634253827106", "22485316 2 17676482839417197011", "231179 274 11167951246461219939", "23402539 116 17703215257387087813", "23402655 69 11098395115472744467", "23463225 33 18413108333689010980", "26918003 58 18260542316469404219", "2748010 2 17628936542418252821", "369184 2 18130213874861660004", "42 15 18410011005286330546" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24582, 10, -2 }, { 725, 10, -2 }, { 148, 10, -2 }, { 95, 10, -2 }, { 16, 10, -2 }, { 21, 10, -2 }, { 7, 10, -2 }, { 222, 10, -2 }, { -228, 10, -2 }, { -7, 10, -2 }, { -25, 10, -2 }, { -14, 10, -2 }, { 14, 10, -2 }, { 12, 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 { 47896, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1512, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 23, 11, 6, 8, 15, 5, 13, 22, 19, 12, 10, 2, 4, 21, 17, 20, 3, 14, 9, 18, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.33", "10 -0.15", "11 0.1", "12 0.23", "19 0.15", "2 -0.99", "20 0.15", "21 0.36", "22 0.36", "23 0.15", "24 0.15", "3 0.14", "4 0.27", "5 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "4", "1 12 hydrophobe", "1 2 cation", "1 2 donor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 12, 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 } } }