PC-Compounds ::= { { id { id cid 70556697 }, 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 }, element { cl, n, n, 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, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11 }, aid2 { 12, 6, 22, 23, 8, 11, 5, 6, 7, 13, 8, 14, 15, 16, 17, 18, 19, 20, 9, 10, 21, 12, 24, 12, 25 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 13, 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 }, conformers { { x { { -43103, 10, -4 }, { 33007, 10, -4 }, { -6252, 10, -4 }, { 23137, 10, -4 }, { 12405, 10, -4 }, { 23003, 10, -4 }, { 36877, 10, -4 }, { -1707, 10, -4 }, { -9171, 10, -4 }, { -22135, 10, -4 }, { -18896, 10, -4 }, { -27165, 10, -4 }, { 2097, 10, -3 }, { 14535, 10, -4 }, { 12992, 10, -4 }, { 13251, 10, -4 }, { 24865, 10, -4 }, { 39759, 10, -4 }, { 44661, 10, -4 }, { 36762, 10, -4 }, { -5147, 10, -4 }, { 31184, 10, -4 }, { 32128, 10, -4 }, { -282, 10, -2 }, { -22232, 10, -4 } }, y { { 8132, 10, -4 }, { 18374, 10, -4 }, { 3915, 10, -4 }, { -3825, 10, -4 }, { -11011, 10, -4 }, { 1139, 10, -3 }, { -9893, 10, -4 }, { -6391, 10, -4 }, { -1276, 10, -3 }, { -8261, 10, -4 }, { 8011, 10, -4 }, { 2318, 10, -4 }, { -5631, 10, -4 }, { -9499, 10, -4 }, { -21852, 10, -4 }, { 15643, 10, -4 }, { 13482, 10, -4 }, { -799, 10, -3 }, { -5781, 10, -4 }, { -20738, 10, -4 }, { -20991, 10, -4 }, { 16767, 10, -4 }, { 28417, 10, -4 }, { -1308, 10, -3 }, { 16299, 10, -4 } }, z { { -3625, 10, -4 }, { -7834, 10, -4 }, { 10903, 10, -4 }, { -2344, 10, -4 }, { 6145, 10, -4 }, { 187, 10, -4 }, { 809, 10, -4 }, { 3425, 10, -4 }, { -6359, 10, -4 }, { -8614, 10, -4 }, { 8428, 10, -4 }, { -1122, 10, -4 }, { -12961, 10, -4 }, { 16814, 10, -4 }, { 4513, 10, -4 }, { -2366, 10, -4 }, { 10781, 10, -4 }, { 11204, 10, -4 }, { -5695, 10, -4 }, { -734, 10, -4 }, { -12164, 10, -4 }, { -17732, 10, -4 }, { -6346, 10, -4 }, { -16235, 10, -4 }, { 14599, 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 "04349C1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 193947, 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 { 25371, 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 { "10465860 71 16988565744468197497", "10857977 72 14490194903577872991", "12897270 3 17632018658020130012", "12932764 1 16805593772448467210", "14115302 16 17989201538490189630", "14252887 29 12319450008802208086", "14897335 6 18340485664153080216", "14911166 2 17632282446743534941", "14993402 34 18342456997890644519", "15342168 16 17605003682863785372", "15775835 57 18409452517783045388", "18186145 218 18114453509279890263", "20201158 50 15410891851363818134", "20645464 45 16298663992465501304", "20645476 183 18341041948222826055", "20653085 51 18333169474731494595", "20711985 344 14691478060647527010", "20871999 31 17702656808559302007", "21119208 17 18271523113336813710", "22485316 2 10375865269193438509", "23402539 116 17274528824521827069", "23402655 69 18412827979989122788", "23552423 10 18272369728674354142", "23557571 272 16700599311273507026", "23559900 14 17418083318277773226", "2748010 2 17415252182935878811", "63268167 104 18409452513699048480", "9939556 21 18413385449548482590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23886, 10, -2 }, { 675, 10, -2 }, { 15, 10, -1 }, { 94, 10, -2 }, { 57, 10, -2 }, { 3, 10, -1 }, { -5, 10, -2 }, { 181, 10, -2 }, { 127, 10, -2 }, { -88, 10, -2 }, { 25, 10, -2 }, { 13, 10, -2 }, { 5, 10, -2 }, { -67, 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 { 470292, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1438, 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, 18, 21, 23, 24, 2, 16, 25, 8, 9, 13, 22, 20, 12, 17, 15, 4, 10, 19, 14, 3, 6, 7, 11, 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 { "15", "1 -0.18", "10 -0.15", "11 0.16", "12 0.18", "2 -0.99", "21 0.15", "22 0.36", "23 0.36", "24 0.15", "25 0.15", "3 -0.62", "5 0.14", "6 0.27", "8 0.17", "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 { 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 { "5", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 7 hydrophobe", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 12, 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 2 } } }