PC-Compounds ::= { { id { id cid 24575536 }, 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, 38 }, element { s, s, o, n, n, 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, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 12, 14, 14, 14, 14, 16, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 13, 17, 20, 15, 11, 13, 13, 15, 31, 7, 8, 12, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 11, 28, 29, 30, 15, 16, 32, 33, 17, 34, 35, 18, 19, 36, 20, 37, 38 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, below 21, 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, 38 }, conformers { { x { { -21745, 10, -4 }, { 61364, 10, -4 }, { 10472, 10, -4 }, { -18093, 10, -4 }, { 1665, 10, -4 }, { -59319, 10, -4 }, { -55582, 10, -4 }, { -49527, 10, -4 }, { -41478, 10, -4 }, { -35474, 10, -4 }, { -31686, 10, -4 }, { -73685, 10, -4 }, { -11851, 10, -4 }, { 25735, 10, -4 }, { 11822, 10, -4 }, { 36656, 10, -4 }, { 50586, 10, -4 }, { 56401, 10, -4 }, { 69881, 10, -4 }, { 73857, 10, -4 }, { -58655, 10, -4 }, { -5606, 10, -3 }, { -62843, 10, -4 }, { -50833, 10, -4 }, { -51746, 10, -4 }, { -38318, 10, -4 }, { -41718, 10, -4 }, { -75017, 10, -4 }, { -80704, 10, -4 }, { -76403, 10, -4 }, { 4416, 10, -4 }, { 26899, 10, -4 }, { 26427, 10, -4 }, { 35248, 10, -4 }, { 35486, 10, -4 }, { 51286, 10, -4 }, { 76336, 10, -4 }, { 835, 10, -2 } }, y { { -17816, 10, -4 }, { 8307, 10, -4 }, { 15468, 10, -4 }, { 7504, 10, -4 }, { -6143, 10, -4 }, { -2107, 10, -4 }, { 12083, 10, -4 }, { -12764, 10, -4 }, { 16249, 10, -4 }, { -789, 10, -3 }, { 5219, 10, -4 }, { -5568, 10, -4 }, { -3936, 10, -4 }, { -2702, 10, -4 }, { 3427, 10, -4 }, { 7874, 10, -4 }, { 233, 10, -3 }, { -7406, 10, -4 }, { -9992, 10, -4 }, { -2136, 10, -4 }, { -2141, 10, -4 }, { 12333, 10, -4 }, { 19437, 10, -4 }, { -22148, 10, -4 }, { -14799, 10, -4 }, { 25184, 10, -4 }, { 18844, 10, -4 }, { -5502, 10, -4 }, { 1647, 10, -4 }, { -15511, 10, -4 }, { -1581, 10, -3 }, { -7771, 10, -4 }, { -1031, 10, -3 }, { 1581, 10, -3 }, { 12719, 10, -4 }, { -12449, 10, -4 }, { -17242, 10, -4 }, { -2029, 10, -4 } }, z { { 2987, 10, -4 }, { 10854, 10, -4 }, { -2567, 10, -4 }, { -1156, 10, -4 }, { 1005, 10, -4 }, { -3058, 10, -4 }, { 1874, 10, -4 }, { 2458, 10, -4 }, { -2686, 10, -4 }, { 1384, 10, -4 }, { -704, 10, -4 }, { 798, 10, -4 }, { 694, 10, -4 }, { -71, 10, -4 }, { -6, 10, -2 }, { -1837, 10, -4 }, { -1035, 10, -4 }, { -8857, 10, -4 }, { -5038, 10, -4 }, { 5556, 10, -4 }, { -14028, 10, -4 }, { 12844, 10, -4 }, { -179, 10, -3 }, { -306, 10, -3 }, { 13011, 10, -4 }, { 2805, 10, -4 }, { -13338, 10, -4 }, { 11669, 10, -4 }, { -3512, 10, -4 }, { -2896, 10, -4 }, { 2545, 10, -4 }, { 9585, 10, -4 }, { -7936, 10, -4 }, { 5619, 10, -4 }, { -11625, 10, -4 }, { -16956, 10, -4 }, { -9822, 10, -4 }, { 10436, 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 "0176FE3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 245051, 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 { 2544, 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 { "10 15 18343014532671047064", "10299344 5 17531247253736101594", "10411042 1 18048599511494420267", "10638233 991 16153437155516542780", "11315181 36 18113903784010769225", "11524674 6 17489869353780466463", "11719270 70 18202282485992375646", "12091667 2 17846497032923618053", "12166972 35 18410577309541398416", "12236239 1 17531248382848153318", "12516196 113 18060700589643710768", "13073987 5 18339924805468982467", "13288520 33 18409450297722504237", "13533116 47 14333136226576919998", "13685833 64 18341896298879783946", "13885169 127 18412826850243899168", "14251752 14 17822007597162968788", "14251764 18 18259984868474629498", "14251764 46 18411136939399859239", "14933364 13 18342458145063760872", "15183329 4 18186239519924934458", "15348495 7 18201433748771965098", "15419008 47 17989481914256583928", "15716309 27 17632294587956743423", "15778101 99 18340771430245750977", "17844677 252 18411987970628489720", "19489759 90 18409730660044274369", "20157964 124 17203610389846113838", "20281389 69 18113898269046226292", "21150785 3 14129059231434867507", "21267235 1 18334019419464663825", "21315759 40 16732702757265591538", "21315763 28 18411418418787737656", "220451 1 15864069884215142130", "22224240 67 15985383395716800238", "23035841 295 18186802478199213016", "23402539 116 18342453755464668837", "23521765 1 18341894095139652326", "23536379 177 18413671301318069666", "23559900 14 18268143335258595537", "3004659 81 18114185246514099812", "335352 9 18335422395515865743", "33684 2 18407759240797728231", "34797466 226 17346884464121738852", "3545911 37 18409729555984491099", "4073 2 18114185302338294346", "4339292 15 15194989601937102213", "4340502 62 16056882425326919716", "542803 24 16660363684267020438", "559249 180 18335138695788455755", "59755656 215 18335986389547688534", "59755656 520 16805321128362549451", "8209 1 18408322189643347718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40346, 10, -2 }, { 2214, 10, -2 }, { 146, 10, -2 }, { 78, 10, -2 }, { 14, 10, 0 }, { 2, 10, -2 }, { 5, 10, -2 }, { -177, 10, -2 }, { 86, 10, -2 }, { -108, 10, -2 }, { 2, 10, -2 }, { 77, 10, -2 }, { 0, 10, 0 }, { 85, 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 { 825277, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2354, 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, 44, 42, 26, 29, 49, 11, 56, 33, 20, 54, 7, 51, 5, 32, 45, 31, 59, 10, 47, 52, 36, 40, 61, 23, 43, 27, 13, 4, 17, 12, 34, 35, 16, 22, 19, 48, 37, 24, 53, 9, 58, 46, 3, 62, 50, 38, 60, 57, 30, 21, 15, 41, 6, 8, 2, 25, 55, 18, 28, 14, 39 } } } } }, 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 -0.08", "10 -0.14", "11 0.05", "13 0.44", "14 0.06", "15 0.57", "16 0.18", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.11", "3 -0.57", "31 0.37", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.49", "8 0.18", "9 0.18" } }, { 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 { 58, 10, -1 } }, { 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 3 acceptor", "1 5 donor", "5 1 4 10 11 13 rings", "5 2 17 18 19 20 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 3 } } }