PC-Compounds ::= { { id { id cid 11775 }, 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 { n, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19 }, aid2 { 2, 3, 4, 5, 8, 6, 9, 7, 10, 11, 20, 12, 21, 13, 22, 14, 23, 15, 24, 16, 25, 17, 26, 18, 27, 19, 28, 17, 29, 18, 30, 19, 31, 32, 33, 34 }, order { single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { 87, 10, -4 }, { 12475, 10, -4 }, { -12567, 10, -4 }, { 12211, 10, -4 }, { 17957, 10, -4 }, { -18102, 10, -4 }, { -11948, 10, -4 }, { 17964, 10, -4 }, { -18082, 10, -4 }, { 123, 10, -2 }, { 29841, 10, -4 }, { -30072, 10, -4 }, { -1186, 10, -3 }, { 29846, 10, -4 }, { -30051, 10, -4 }, { 265, 10, -4 }, { 35784, 10, -4 }, { -36046, 10, -4 }, { 21852, 10, -4 }, { 13383, 10, -4 }, { -13503, 10, -4 }, { -21651, 10, -4 }, { 13394, 10, -4 }, { -13469, 10, -4 }, { 21737, 10, -4 }, { 34469, 10, -4 }, { -34744, 10, -4 }, { -21227, 10, -4 }, { 34478, 10, -4 }, { -34708, 10, -4 }, { 333, 10, -4 }, { 45038, 10, -4 }, { -45368, 10, -4 } }, y { { 354, 10, -4 }, { 14458, 10, -4 }, { -7305, 10, -4 }, { -7154, 10, -4 }, { 21356, 10, -4 }, { -10681, 10, -4 }, { -10449, 10, -4 }, { 21509, 10, -4 }, { -10675, 10, -4 }, { -10473, 10, -4 }, { 35305, 10, -4 }, { -17986, 10, -4 }, { -17611, 10, -4 }, { 35457, 10, -4 }, { -17982, 10, -4 }, { -17636, 10, -4 }, { 42355, 10, -4 }, { -21637, 10, -4 }, { -21205, 10, -4 }, { 16368, 10, -4 }, { -7835, 10, -4 }, { -7646, 10, -4 }, { 16642, 10, -4 }, { -7826, 10, -4 }, { -7691, 10, -4 }, { 40683, 10, -4 }, { -20825, 10, -4 }, { -20381, 10, -4 }, { 40955, 10, -4 }, { -20817, 10, -4 }, { -20428, 10, -4 }, { 53215, 10, -4 }, { -27322, 10, -4 }, { -26777, 10, -4 } }, z { { -5, 10, -4 }, { 4, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 }, { 11, 10, -4 }, { 12075, 10, -4 }, { -12079, 10, -4 }, { -4, 10, -4 }, { -12084, 10, -4 }, { 1208, 10, -3 }, { 12, 10, -4 }, { 12077, 10, -4 }, { -12078, 10, -4 }, { -5, 10, -4 }, { -12083, 10, -4 }, { 12082, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 16, 10, -4 }, { 21495, 10, -4 }, { -215, 10, -2 }, { -12, 10, -4 }, { -21505, 10, -4 }, { 215, 10, -2 }, { 19, 10, -4 }, { 21483, 10, -4 }, { -21483, 10, -4 }, { -12, 10, -4 }, { -21488, 10, -4 }, { 21489, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { 5, 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 "00002DFF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 903161, 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 { "1100329 8 18265048038275414065", "116883 192 18342447098260111253", "12532896 13 17476069134131256542", "12553582 1 18410866455245212582", "12592029 89 17617084146267677091", "12707595 3 18334858359057739051", "12730499 353 17686333575246037815", "12788726 201 18118413851389597131", "13140716 1 18410575041724124705", "13149001 5 18118936171300707861", "13538477 17 17826524262307784738", "136203 1 18122342380681336458", "13681431 1 18340198721313704179", "15042514 8 18049729516234086611", "15309172 13 17255961698392474009", "15906896 17 17903643986167819155", "16945 1 18122626325243123588", "1813 80 18272666648474832638", "19591789 44 17112410572386779902", "20028762 73 17985547754942596533", "20097449 115 18411138047501655546", "20361792 2 18413107272975130743", "20645476 183 17543361457907322526", "20711985 344 18193552268429194186", "20905425 154 18413113857660967204", "21041028 32 18409177609879642065", "21304303 282 17252824336309263508", "21524375 3 17112970228089735677", "21731228 192 17257370739517421792", "22112679 90 18268454385005176538", "2255824 54 17908991246041600023", "23419403 2 17609732644110209436", "23557571 272 18127405658235734690", "23559900 14 17551506653601650342", "23598288 3 17901977169516228778", "23728640 28 17687740541337513154", "2748010 2 18269538507923509876", "3060560 45 17618213353130675653", "3091708 16 9065995072158743921", "31174 14 18118410780984073459", "3187 122 17975935931329047792", "474 4 17692820701964558025", "6138700 20 18122915489103409636", "633830 44 17407423776020754805", "6442390 28 17334507003376043545", "7364860 26 18123191474357132431", "81228 2 18196081153836554897", "8272917 22 17979361086095541167" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38603, 10, -2 }, { 507, 10, -2 }, { 496, 10, -2 }, { 123, 10, -2 }, { 12, 10, -2 }, { 745, 10, -2 }, { 0, 10, 0 }, { -632, 10, -2 }, { 0, 10, 0 }, { -12, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -88, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 848315, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2062, 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 "2010.05.05" }, value ivec { 1, 2, 3, 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 { "34", "1 -0.3", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.1", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.1", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.1", "5 -0.15", "6 -0.15", "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 1 cation", "6 2 5 8 11 14 17 rings", "6 3 6 9 12 15 18 rings", "6 4 7 10 13 16 19 rings" } } }, count { heavy-atom 19, 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 } } }