PC-Compounds ::= { { id { id cid 57390448 }, 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 }, element { f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 6, 11, 10, 32, 10, 6, 7, 20, 21, 10, 22, 8, 9, 12, 23, 13, 24, 15, 16, 14, 25, 14, 26, 27, 17, 28, 18, 29, 19, 30, 19, 31 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 5, bottom 10, below 22, 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 }, conformers { { x { { -44571, 10, -4 }, { -3266, 10, -4 }, { 13954, 10, -4 }, { -1273, 10, -4 }, { 20179, 10, -4 }, { 6301, 10, -4 }, { 2242, 10, -3 }, { 2798, 10, -3 }, { 18956, 10, -4 }, { 5768, 10, -4 }, { -13559, 10, -4 }, { 30077, 10, -4 }, { 21052, 10, -4 }, { 26613, 10, -4 }, { -22222, 10, -4 }, { -15371, 10, -4 }, { -32694, 10, -4 }, { -25842, 10, -4 }, { -34503, 10, -4 }, { 21479, 10, -4 }, { 28098, 10, -4 }, { 3899, 10, -4 }, { 30699, 10, -4 }, { 14796, 10, -4 }, { 34402, 10, -4 }, { 18389, 10, -4 }, { 28251, 10, -4 }, { -21002, 10, -4 }, { -8861, 10, -4 }, { -39454, 10, -4 }, { -27288, 10, -4 }, { 13516, 10, -4 } }, y { { -1983, 10, -3 }, { 12069, 10, -4 }, { 35857, 10, -4 }, { 38382, 10, -4 }, { 11204, 10, -4 }, { 16014, 10, -4 }, { -3282, 10, -4 }, { -7298, 10, -4 }, { -12814, 10, -4 }, { 31122, 10, -4 }, { 4121, 10, -4 }, { -20847, 10, -4 }, { -26362, 10, -4 }, { -30379, 10, -4 }, { 8708, 10, -4 }, { -856, 10, -3 }, { 615, 10, -4 }, { -16653, 10, -4 }, { -12066, 10, -4 }, { 13119, 10, -4 }, { 16976, 10, -4 }, { 11988, 10, -4 }, { 29, 10, -4 }, { -9809, 10, -4 }, { -23975, 10, -4 }, { -3378, 10, -3 }, { -40928, 10, -4 }, { 18597, 10, -4 }, { -12154, 10, -4 }, { 4192, 10, -4 }, { -26503, 10, -4 }, { 4563, 10, -3 } }, z { { 7692, 10, -4 }, { -9641, 10, -4 }, { 10936, 10, -4 }, { -5708, 10, -4 }, { -4425, 10, -4 }, { 118, 10, -4 }, { -1673, 10, -4 }, { 10473, 10, -4 }, { -11248, 10, -4 }, { 1186, 10, -4 }, { -5328, 10, -4 }, { 13043, 10, -4 }, { -8679, 10, -4 }, { 3467, 10, -4 }, { 4598, 10, -4 }, { -10849, 10, -4 }, { 9002, 10, -4 }, { -6445, 10, -4 }, { 348, 10, -3 }, { -15164, 10, -4 }, { 521, 10, -4 }, { 10059, 10, -4 }, { 18026, 10, -4 }, { -20824, 10, -4 }, { 22502, 10, -4 }, { -1615, 10, -3 }, { 5464, 10, -4 }, { 893, 10, -3 }, { -1875, 10, -3 }, { 16711, 10, -4 }, { -10782, 10, -4 }, { 11649, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BB57000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 50979, 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 { 30513, 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 17763172945115546376", "11067466 332 18188215428288024374", "11582403 64 15301874315676466277", "12382932 28 18271236110858557814", "12506688 2 18335139773798717418", "12553582 1 18411699876574153326", "12788726 201 17974585601646750832", "13140716 1 18267585702026111619", "13533116 47 18264218070706282859", "14178342 30 18199459042530310705", "14787075 74 18113897187283907266", "14790565 3 18193846070421675420", "15375462 189 18335990817399962086", "15422964 175 18339078181473630758", "15885798 251 18264496074752968289", "16752209 62 17686053894816278373", "17138139 8 16256137343635634343", "18186145 218 10737296718348697775", "19591789 44 18194113256273703140", "20291156 8 18336270033108220362", "20559304 39 18341621463679906847", "20645477 70 18193549193849737015", "21421861 104 18196945568104034971", "21665056 4 17184466517199457790", "21731516 1 18262243196628210986", "22445834 79 18341338906608801423", "2255824 54 18121226638430567381", "23184049 29 18193274092314096142", "23728640 28 17326884084939071778", "3091708 16 9140577170616577793", "3117164 225 18194711253508199587", "31174 14 18335420231158530799", "58807428 26 17764294433658492176", "7097593 13 18341623632949608337", "7364860 26 18198349648204190645", "7808743 9 10229741294780764762", "81228 2 17979627931917951460", "8509985 295 18268447745693067337", "90316 7 18195251014157475419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36613, 10, -2 }, { 594, 10, -2 }, { 424, 10, -2 }, { 118, 10, -2 }, { 218, 10, -2 }, { 397, 10, -2 }, { -6, 10, -2 }, { -599, 10, -2 }, { -186, 10, -2 }, { -52, 10, -2 }, { -3, 10, -1 }, { -29, 10, -2 }, { -25, 10, -2 }, { 19, 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 { 780785, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 203, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 18, 19, 20, 21, 24, 23, 17, 12, 25, 2, 6, 22, 3, 15, 10, 14, 13, 8, 16, 7, 11, 26, 5, 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 { "29", "1 -0.19", "10 0.66", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.36", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.5", "4 -0.57", "5 0.14", "6 0.34", "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 { 5, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 10 anion", "6 11 15 16 17 18 19 rings", "6 7 8 9 12 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }