PC-Compounds ::= { { id { id cid 69886903 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16 }, aid2 { 6, 15, 8, 25, 15, 5, 6, 10, 9, 11, 7, 8, 12, 9, 17, 13, 18, 14, 19, 20, 21, 22, 14, 23, 24, 16, 26, 27, 28 }, order { single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 16493, 10, -4 }, { 1591, 10, -4 }, { 20628, 10, -4 }, { -6743, 10, -4 }, { -17068, 10, -4 }, { 6316, 10, -4 }, { 9152, 10, -4 }, { -1002, 10, -4 }, { -14031, 10, -4 }, { -978, 10, -3 }, { -30125, 10, -4 }, { 23101, 10, -4 }, { -22809, 10, -4 }, { -32963, 10, -4 }, { 23156, 10, -4 }, { 34085, 10, -4 }, { -21919, 10, -4 }, { -2125, 10, -4 }, { -3822, 10, -3 }, { 2883, 10, -3 }, { 28228, 10, -4 }, { 23301, 10, -4 }, { -25029, 10, -4 }, { -43105, 10, -4 }, { -6652, 10, -4 }, { 29814, 10, -4 }, { 39157, 10, -4 }, { 41371, 10, -4 } }, y { { 8126, 10, -4 }, { -36143, 10, -4 }, { 11336, 10, -4 }, { 4459, 10, -4 }, { -4592, 10, -4 }, { -385, 10, -4 }, { -13957, 10, -4 }, { -22856, 10, -4 }, { -18219, 10, -4 }, { 18086, 10, -4 }, { 251, 10, -4 }, { -18984, 10, -4 }, { 22722, 10, -4 }, { 13823, 10, -4 }, { 13593, 10, -4 }, { 22741, 10, -4 }, { -25243, 10, -4 }, { 25333, 10, -4 }, { -6522, 10, -4 }, { -17854, 10, -4 }, { -13567, 10, -4 }, { -29536, 10, -4 }, { 33285, 10, -4 }, { 17439, 10, -4 }, { -40748, 10, -4 }, { 30858, 10, -4 }, { 2706, 10, -3 }, { 17088, 10, -4 } }, z { { 7588, 10, -4 }, { -2216, 10, -4 }, { -15229, 10, -4 }, { 246, 10, -3 }, { -972, 10, -4 }, { 4268, 10, -4 }, { 2717, 10, -4 }, { -657, 10, -4 }, { -2494, 10, -4 }, { 3983, 10, -4 }, { -2781, 10, -4 }, { 4678, 10, -4 }, { 2148, 10, -4 }, { -1227, 10, -4 }, { -3468, 10, -4 }, { 1203, 10, -4 }, { -5134, 10, -4 }, { 6658, 10, -4 }, { -5421, 10, -4 }, { -4581, 10, -4 }, { 12699, 10, -4 }, { 7597, 10, -4 }, { 3364, 10, -4 }, { -2652, 10, -4 }, { -4548, 10, -4 }, { 7144, 10, -4 }, { -7471, 10, -4 }, { 7065, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042A63B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 501209, 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 { 20324, 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 { "1 1 18338517413336851796", "10967382 1 17979632330001074051", "11578080 2 13713706469107222652", "11725454 13 16699737277367962768", "12202030 40 14620213278980954245", "12423570 1 18046893897294683497", "13132413 78 17765149475794836500", "13140716 1 18410013204520745523", "13380536 305 18267309733271249446", "14181834 199 18190459363789678774", "14614273 12 18189042243720620693", "14648413 74 18120376449907265537", "15042514 8 17976822304693056346", "15490181 8 18338233756822969779", "16945 1 18122901203282014483", "17134986 127 18408045091296821476", "17990270 104 17978226054813855915", "193761 8 18411134736187540811", "19591789 44 17905613551133224979", "20510252 161 18125163993875026776", "20511035 2 18270386213971597586", "20559304 39 18122909724597369497", "20645476 183 18187935043937542740", "21501502 16 18340201895669069289", "21524375 3 18260266377885262872", "22802520 49 18057065672699941230", "2334 1 18339355370336678603", "23402539 116 17983005945070456220", "23419403 2 17099718484819047054", "23552423 10 18195242226844278809", "23557571 272 17695361647661964316", "2748010 2 18410576205913547155", "305870 269 18407758127610135148", "3071541 12 18196093248379992776", "3071541 158 17903639579362334589", "350125 39 18410016515618504177", "353137 74 18339928228552778921", "53812653 8 18337669844532922129", "7364860 26 18267866073280551712", "81228 2 17763197125269401866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31166, 10, -2 }, { 456, 10, -2 }, { 341, 10, -2 }, { 81, 10, -2 }, { 29, 10, -2 }, { 176, 10, -2 }, { -14, 10, -2 }, { -316, 10, -2 }, { -27, 10, -2 }, { -12, 10, -1 }, { -9, 10, -2 }, { -28, 10, -2 }, { -16, 10, -2 }, { -46, 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 { 678938, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1696, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 3, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.23", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.15", "15 0.66", "16 0.06", "17 0.15", "18 0.15", "19 0.15", "2 -0.53", "23 0.15", "24 0.15", "25 0.45", "3 -0.57", "6 0.08", "7 -0.14", "8 0.08", "9 -0.15" } }, { 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 { 2, 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 2 donor", "1 3 acceptor", "6 4 5 10 11 13 14 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 16, 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 3 } } }