PC-Compounds ::= { { id { id cid 2263521 }, 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 }, element { o, o, n, c, 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, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 3, 13, 13, 5, 5, 8, 9, 6, 12, 13, 10, 11, 14, 10, 23, 11, 24, 25, 26, 15, 27, 28, 29, 30, 17, 31, 17, 18, 19, 32, 20, 33, 21, 34, 22, 35, 22, 36, 37 }, order { single, single, double, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 13, right 12, rtop 27, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 12, lbottom 31, right 17, rtop 32, rbottom 16, parity opposite, type planar } }, 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 }, conformers { { x { { -12619, 10, -4 }, { 10074, 10, -4 }, { -24565, 10, -4 }, { -30603, 10, -4 }, { -21078, 10, -4 }, { -6616, 10, -4 }, { -4878, 10, -3 }, { -34988, 10, -4 }, { -35306, 10, -4 }, { -44075, 10, -4 }, { -44395, 10, -4 }, { 1262, 10, -4 }, { -1504, 10, -4 }, { -58491, 10, -4 }, { 15735, 10, -4 }, { 38279, 10, -4 }, { 23553, 10, -4 }, { 45046, 10, -4 }, { 45081, 10, -4 }, { 58989, 10, -4 }, { 59025, 10, -4 }, { 65977, 10, -4 }, { -31391, 10, -4 }, { -31959, 10, -4 }, { -47428, 10, -4 }, { -47999, 10, -4 }, { -3215, 10, -4 }, { -57254, 10, -4 }, { -57011, 10, -4 }, { -68738, 10, -4 }, { 2064, 10, -3 }, { 18982, 10, -4 }, { 40083, 10, -4 }, { 39806, 10, -4 }, { 64413, 10, -4 }, { 64469, 10, -4 }, { 76834, 10, -4 } }, y { { -33701, 10, -4 }, { -29316, 10, -4 }, { -25764, 10, -4 }, { -2131, 10, -4 }, { -13225, 10, -4 }, { -11935, 10, -4 }, { 19029, 10, -4 }, { 3091, 10, -4 }, { 3225, 10, -4 }, { 13672, 10, -4 }, { 13806, 10, -4 }, { -1222, 10, -4 }, { -25633, 10, -4 }, { 30348, 10, -4 }, { -1868, 10, -4 }, { 8887, 10, -4 }, { 9012, 10, -4 }, { -2873, 10, -4 }, { 20531, 10, -4 }, { -2992, 10, -4 }, { 20411, 10, -4 }, { 8649, 10, -4 }, { -1008, 10, -4 }, { -769, 10, -4 }, { 17645, 10, -4 }, { 17884, 10, -4 }, { 8651, 10, -4 }, { 36766, 10, -4 }, { 36675, 10, -4 }, { 26502, 10, -4 }, { -11298, 10, -4 }, { 18826, 10, -4 }, { -12107, 10, -4 }, { 29769, 10, -4 }, { -12131, 10, -4 }, { 29474, 10, -4 }, { 8559, 10, -4 } }, z { { 599, 10, -4 }, { 1481, 10, -4 }, { 123, 10, -4 }, { 34, 10, -4 }, { 223, 10, -4 }, { 407, 10, -4 }, { -322, 10, -4 }, { -12133, 10, -4 }, { 12024, 10, -4 }, { -12312, 10, -4 }, { 11846, 10, -4 }, { -442, 10, -4 }, { 947, 10, -4 }, { -514, 10, -4 }, { -76, 10, -4 }, { -537, 10, -4 }, { -941, 10, -4 }, { -335, 10, -3 }, { 2649, 10, -4 }, { -2964, 10, -4 }, { 3033, 10, -4 }, { 225, 10, -4 }, { -21535, 10, -4 }, { 21563, 10, -4 }, { -21855, 10, -4 }, { 21254, 10, -4 }, { -1248, 10, -4 }, { 8274, 10, -4 }, { -9332, 10, -4 }, { -636, 10, -4 }, { 1524, 10, -4 }, { -2072, 10, -4 }, { -6153, 10, -4 }, { 4874, 10, -4 }, { -5211, 10, -4 }, { 5516, 10, -4 }, { 509, 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 "002289E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 79775, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 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 { "10050765 1 18410573947120231563", "10411042 1 17689717884679043755", "105312 117 18409730668433794607", "10835480 77 18271519918841806624", "11089746 13 17489866060141598624", "11405975 8 18337670931903440176", "12107183 9 18263353721201097946", "12293681 160 17917428679620315785", "12390115 104 18411146848158579383", "12403259 118 17749402485300499797", "12422481 6 17312822641384977636", "13073987 5 18335980991042654146", "13540713 5 18265874918370000655", "14713325 29 18263648518834369499", "14790565 3 18267870466968824664", "14950920 106 14851896875717292261", "15042514 8 17903924705363070579", "15183329 4 18342175545011255912", "17093844 174 18339640148649356552", "17844677 252 18193844962514479704", "18608769 82 18341333396709462995", "19784866 34 18411699846867818267", "20281389 69 18335701663217385864", "20621476 66 18410578379093418724", "20715895 44 18412545379978939208", "21236236 1 18339922726916009191", "21279426 13 18271535221530285238", "21421861 104 17822838798732776738", "21756936 100 18342736330163925663", "22950370 63 8718827604404112284", "23402539 116 18201999936846260868", "23559900 14 18273218625667085408", "270888 7 18339078173548730569", "2838139 119 18343298150151038797", "293599 30 18409167697110979520", "314194 84 8430301442286676944", "350125 39 18339081605216654531", "4073 2 18188775084724261634", "4214541 1 18339080518526293594", "474 4 18268144250371316659", "5104073 3 18186236221300770818", "5283173 99 18341893047711191696", "5385378 56 18263084314375379555", "56616090 46 18410862049056659966", "59124914 9 18411135801365765208", "59755656 215 18340493253681961604", "59755656 520 18411695491866166439", "6327066 14 18335978697377293221", "6328613 192 18337115670052995564", "7226269 152 18202568371473036496", "7288768 16 18113904819324501019", "77188 2 17257092000736357703", "9981440 41 18335145289064493707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43603, 10, -2 }, { 1566, 10, -2 }, { 327, 10, -2 }, { 9, 10, -1 }, { 1376, 10, -2 }, { 18, 10, -1 }, { 2, 10, -2 }, { -1434, 10, -2 }, { 21, 10, -2 }, { -25, 10, -1 }, { -2, 10, -1 }, { -101, 10, -2 }, { -24, 10, -2 }, { 39, 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 { 950343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2381, 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, 4, 5, 2, 3 } } } } }, 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 -0.09", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.71", "14 0.14", "15 -0.15", "16 0.03", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.51", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.09", "5 0.35", "6 0.03", "7 -0.14", "8 -0.15", "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 { 32, 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 2 acceptor", "1 3 acceptor", "5 1 3 5 6 13 rings", "6 16 18 19 20 21 22 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }