PC-Compounds ::= { { id { id cid 2284 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13 }, aid2 { 14, 11, 26, 11, 8, 22, 23, 6, 7, 8, 15, 9, 10, 11, 16, 17, 18, 19, 12, 20, 13, 21, 14, 24, 14, 25 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, 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 }, conformers { { x { { -45473, 10, -4 }, { 20613, 10, -4 }, { 15426, 10, -4 }, { 30222, 10, -4 }, { 13176, 10, -4 }, { -173, 10, -3 }, { 21482, 10, -4 }, { 16133, 10, -4 }, { -10319, 10, -4 }, { -6108, 10, -4 }, { 18921, 10, -4 }, { -23948, 10, -4 }, { -19738, 10, -4 }, { -28658, 10, -4 }, { 15656, 10, -4 }, { 20365, 10, -4 }, { 32144, 10, -4 }, { 103, 10, -2 }, { 12996, 10, -4 }, { -6725, 10, -4 }, { 297, 10, -4 }, { 35775, 10, -4 }, { 33597, 10, -4 }, { -30783, 10, -4 }, { -23283, 10, -4 }, { 18787, 10, -4 } }, y { { 3707, 10, -4 }, { 27033, 10, -4 }, { 18841, 10, -4 }, { -25594, 10, -4 }, { -8066, 10, -4 }, { -5082, 10, -4 }, { 3415, 10, -4 }, { -21882, 10, -4 }, { -10015, 10, -4 }, { 2456, 10, -4 }, { 16944, 10, -4 }, { -7277, 10, -4 }, { 5194, 10, -4 }, { 326, 10, -4 }, { -8486, 10, -4 }, { 397, 10, -3 }, { 1495, 10, -4 }, { -29637, 10, -4 }, { -22049, 10, -4 }, { -15948, 10, -4 }, { 6176, 10, -4 }, { -19245, 10, -4 }, { -24518, 10, -4 }, { -11136, 10, -4 }, { 11066, 10, -4 }, { 35802, 10, -4 } }, z { { 2496, 10, -4 }, { 6348, 10, -4 }, { -14166, 10, -4 }, { 3171, 10, -4 }, { -2448, 10, -4 }, { -1187, 10, -4 }, { 3729, 10, -4 }, { 3842, 10, -4 }, { -1077, 10, -3 }, { 9489, 10, -4 }, { -2599, 10, -4 }, { -9623, 10, -4 }, { 10639, 10, -4 }, { 1082, 10, -4 }, { -13154, 10, -4 }, { 14609, 10, -4 }, { 1973, 10, -4 }, { -1261, 10, -4 }, { 1435, 10, -3 }, { -19123, 10, -4 }, { 17384, 10, -4 }, { 8881, 10, -4 }, { -6386, 10, -4 }, { -17143, 10, -4 }, { 19071, 10, -4 }, { 2349, 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 "000008EC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 301731, 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 { 30504, 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 { "11031198 65 18261404389473032853", "12326174 3 17968363607300698338", "13538477 17 18060414742221539623", "14289901 80 18261122923771877435", "15775835 57 18270967975982060573", "16945 1 18411127052401013598", "17357990 137 17702408185433880377", "18186145 218 17749104457746384705", "19026448 4 17967534563128481435", "19765921 60 17913207838764028137", "20339313 130 18339646616247994986", "20559304 39 18271810090124322195", "20645476 183 18201720695347379631", "20671657 1 18412549829063599198", "21041028 32 18266740173373858584", "21296965 67 18046343037690271250", "21501502 16 18271801371979469487", "21524375 3 18055074517271892620", "2255824 54 18410296899811126374", "22854114 111 18340488966809052441", "23419403 2 17552876738797768872", "23552423 10 18342733052713819967", "23557571 272 15482394157875624961", "23598291 2 18055933008013956955", "2748010 2 18049421670405942518", "305870 269 18338793549970121136", "3286 77 18041000583842534227", "6049 1 17749382625355684791", "6992083 37 17913492341682210851", "7364860 26 18413670210196072178", "81228 2 17398394131224610010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27326, 10, -2 }, { 555, 10, -2 }, { 236, 10, -2 }, { 108, 10, -2 }, { 497, 10, -2 }, { 31, 10, -2 }, { 16, 10, -2 }, { -1, 10, -2 }, { -52, 10, -2 }, { -322, 10, -2 }, { -4, 10, -2 }, { 15, 10, -2 }, { 15, 10, -2 }, { -72, 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 { 552039, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1608, 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 { 2, 17, 19, 10, 16, 14, 8, 18, 13, 3, 4, 15, 20, 21, 11, 5, 1, 12, 9, 6, 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 { "21", "1 -0.18", "10 -0.15", "11 0.66", "12 -0.15", "13 -0.15", "14 0.18", "2 -0.65", "20 0.15", "21 0.15", "22 0.36", "23 0.36", "24 0.15", "25 0.15", "26 0.5", "3 -0.57", "4 -0.99", "5 0.14", "6 -0.14", "7 0.06", "8 0.27", "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 { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 11 anion", "6 6 9 10 12 13 14 rings" } } }, count { heavy-atom 14, 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 } } }