PC-Compounds ::= { { id { id cid 73318 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18 }, aid2 { 11, 14, 13, 28, 15, 31, 17, 19, 11, 16, 17, 17, 18, 29, 16, 20, 30, 19, 20, 20, 32, 33, 12, 21, 13, 22, 23, 14, 24, 15, 25, 26, 27, 18, 19 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 1, top 6, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 25, parity clockwise, 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 }, conformers { { x { { 15845, 10, -4 }, { 43651, 10, -4 }, { 33985, 10, -4 }, { -71, 10, -3 }, { -43929, 10, -4 }, { 27, 10, -4 }, { -19553, 10, -4 }, { -9144, 10, -4 }, { -32297, 10, -4 }, { -18965, 10, -4 }, { 13773, 10, -4 }, { 23337, 10, -4 }, { 34607, 10, -4 }, { 27468, 10, -4 }, { 22728, 10, -4 }, { -9591, 10, -4 }, { -5933, 10, -4 }, { -2113, 10, -3 }, { -33478, 10, -4 }, { -20693, 10, -4 }, { 15981, 10, -4 }, { 18648, 10, -4 }, { 26471, 10, -4 }, { 40369, 10, -4 }, { 33753, 10, -4 }, { 17538, 10, -4 }, { 15737, 10, -4 }, { 50515, 10, -4 }, { -26871, 10, -4 }, { -415, 10, -4 }, { 39908, 10, -4 }, { -26684, 10, -4 }, { -9933, 10, -4 } }, y { { 4349, 10, -4 }, { -8103, 10, -4 }, { 23796, 10, -4 }, { -34811, 10, -4 }, { -4563, 10, -4 }, { -11304, 10, -4 }, { -20487, 10, -4 }, { 11981, 10, -4 }, { 14459, 10, -4 }, { 32792, 10, -4 }, { -9372, 10, -4 }, { -12532, 10, -4 }, { -2751, 10, -4 }, { 939, 10, -3 }, { 19129, 10, -4 }, { -1413, 10, -4 }, { -23792, 10, -4 }, { -7095, 10, -4 }, { 846, 10, -4 }, { 19479, 10, -4 }, { -15629, 10, -4 }, { -10487, 10, -4 }, { -23017, 10, -4 }, { -743, 10, -4 }, { 14622, 10, -4 }, { 27676, 10, -4 }, { 14435, 10, -4 }, { -1397, 10, -4 }, { -26868, 10, -4 }, { 16059, 10, -4 }, { 28246, 10, -4 }, { 39338, 10, -4 }, { 36484, 10, -4 } }, z { { 10069, 10, -4 }, { 707, 10, -3 }, { -14757, 10, -4 }, { -1515, 10, -4 }, { -6388, 10, -4 }, { 2838, 10, -4 }, { -3422, 10, -4 }, { 4817, 10, -4 }, { -198, 10, -4 }, { 6231, 10, -4 }, { 6426, 10, -4 }, { -4957, 10, -4 }, { -2568, 10, -4 }, { 3209, 10, -4 }, { -75, 10, -2 }, { 2327, 10, -4 }, { -79, 10, -3 }, { -1409, 10, -4 }, { -292, 10, -3 }, { 3435, 10, -4 }, { 15152, 10, -4 }, { -1466, 10, -3 }, { -4817, 10, -4 }, { -11643, 10, -4 }, { 10503, 10, -4 }, { -3033, 10, -4 }, { -14496, 10, -4 }, { 8649, 10, -4 }, { -6289, 10, -4 }, { 7907, 10, -4 }, { -8459, 10, -4 }, { 5584, 10, -4 }, { 8995, 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 "00011E6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 693554, 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 { 71271, 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 { "10498660 4 18194688287373912412", "10967382 1 18340201985657641203", "11640471 11 17677904611184361100", "12173636 292 18412258471499067981", "12403260 363 18410284779244332639", "12553582 1 17619066578348953242", "13140716 1 18338797926489191603", "13583140 156 17168140126942358891", "14787075 74 17825674614892892459", "14790565 3 18341059571001155641", "15442244 35 18408601436207200026", "16752209 62 18341886377378944105", "16945 1 18339089206659973826", "1813 80 17024582288831962602", "18186145 218 18269840830476192695", "192875 21 18410562994530880300", "19591789 44 18267865158980415211", "19765921 60 17532926336360777640", "20510252 161 18201434762020542449", "21501502 16 18337391664233996838", "21524375 3 18261672584326715082", "22094290 62 18334295362164807562", "2334 1 18195522816889252843", "23366157 5 17901110715641339643", "23402539 116 18271228474280170174", "23419403 2 16318871006097112412", "23557571 272 17984421008404359594", "23558518 356 18265057925289688035", "23559900 14 17988076687542005842", "2748010 2 16537346251606764243", "350125 39 18410858728656666752", "352729 6 18411140259484029827", "474 4 18262805055902590729", "537710 114 18338234972509736989", "58051976 378 18269830930930113831", "7364860 26 17910390589505595383", "81228 2 17910939559493501411", "90525 40 18411984624220711903", "9709674 26 18272936011764944974", "9981440 41 17539409147809232376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35734, 10, -2 }, { 661, 10, -2 }, { 319, 10, -2 }, { 87, 10, -2 }, { 92, 10, -2 }, { 6, 10, -2 }, { -8, 10, -2 }, { 169, 10, -2 }, { -94, 10, -2 }, { -61, 10, -2 }, { -23, 10, -2 }, { 47, 10, -2 }, { 29, 10, -2 }, { -104, 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 { 778195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1916, 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, 5, 12, 4, 11, 6, 10, 7, 3, 8, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.56", "10 -0.85", "11 0.58", "13 0.28", "14 0.28", "15 0.28", "16 0.21", "17 0.69", "18 0.12", "19 0.77", "2 -0.68", "20 0.55", "28 0.4", "29 0.37", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "33 0.4", "4 -0.57", "5 -0.57", "6 -0.47", "7 -0.54", "8 -0.55", "9 -0.66" } }, { 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 { 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 { "14", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "5 1 11 12 13 14 rings", "5 6 7 16 17 18 rings", "6 8 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }