PC-Compounds ::= { { id { id cid 6524782 }, 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 }, element { cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 20, 20, 22, 22, 23 }, aid2 { 19, 17, 23, 11, 21, 34, 21, 7, 9, 11, 10, 10, 11, 12, 13, 14, 15, 17, 24, 16, 25, 18, 26, 27, 28, 29, 19, 21, 20, 19, 30, 22, 31, 23, 32, 33 }, order { single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 10, lbottom 11, right 12, rtop 17, rbottom 24, parity same, 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 }, conformers { { x { { 60162, 10, -4 }, { -51336, 10, -4 }, { -5683, 10, -4 }, { 44976, 10, -4 }, { 55426, 10, -4 }, { 1858, 10, -4 }, { -3989, 10, -4 }, { -20279, 10, -4 }, { 15547, 10, -4 }, { -16883, 10, -4 }, { -7405, 10, -4 }, { -3231, 10, -3 }, { 24425, 10, -4 }, { 20621, 10, -4 }, { -26903, 10, -4 }, { 38199, 10, -4 }, { -44698, 10, -4 }, { 34394, 10, -4 }, { 43184, 10, -4 }, { -51117, 10, -4 }, { 47001, 10, -4 }, { -62758, 10, -4 }, { -6243, 10, -3 }, { -33124, 10, -4 }, { 20611, 10, -4 }, { 14201, 10, -4 }, { -32124, 10, -4 }, { -21659, 10, -4 }, { -33825, 10, -4 }, { 38122, 10, -4 }, { -47994, 10, -4 }, { -70423, 10, -4 }, { -68977, 10, -4 }, { 50932, 10, -4 } }, y { { -12115, 10, -4 }, { -3349, 10, -4 }, { -23245, 10, -4 }, { 21654, 10, -4 }, { 19301, 10, -4 }, { -2364, 10, -4 }, { 956, 10, -3 }, { -4987, 10, -4 }, { -4543, 10, -4 }, { 8188, 10, -4 }, { -11982, 10, -4 }, { -9942, 10, -4 }, { 6141, 10, -4 }, { -17452, 10, -4 }, { 18693, 10, -4 }, { 3945, 10, -4 }, { -2909, 10, -4 }, { -19649, 10, -4 }, { -8951, 10, -4 }, { 476, 10, -3 }, { 15426, 10, -4 }, { 9515, 10, -4 }, { 4304, 10, -4 }, { -20019, 10, -4 }, { 16228, 10, -4 }, { -26016, 10, -4 }, { 22073, 10, -4 }, { 27374, 10, -4 }, { 15179, 10, -4 }, { -29744, 10, -4 }, { 6802, 10, -4 }, { 15943, 10, -4 }, { 5056, 10, -4 }, { 29364, 10, -4 } }, z { { 1841, 10, -4 }, { 9321, 10, -4 }, { -7458, 10, -4 }, { -13956, 10, -4 }, { 6092, 10, -4 }, { 1181, 10, -4 }, { 5389, 10, -4 }, { -1428, 10, -4 }, { 1317, 10, -4 }, { 3947, 10, -4 }, { -3214, 10, -4 }, { -4229, 10, -4 }, { -376, 10, -4 }, { 3167, 10, -4 }, { 7307, 10, -4 }, { -22, 10, -3 }, { -2392, 10, -4 }, { 3324, 10, -4 }, { 163, 10, -3 }, { -11639, 10, -4 }, { -2038, 10, -4 }, { -5144, 10, -4 }, { 7581, 10, -4 }, { -8221, 10, -4 }, { -1845, 10, -4 }, { 4971, 10, -4 }, { -1656, 10, -4 }, { 11448, 10, -4 }, { 14972, 10, -4 }, { 4867, 10, -4 }, { -21785, 10, -4 }, { -9223, 10, -4 }, { 1614, 10, -3 }, { -15108, 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 "00638F6E00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 820136, 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 { 45732, 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 { "10411042 1 17905605507177282210", "10906281 52 18130803230843599387", "11287383 113 17821450170627043873", "12107183 9 17619631276327093394", "12166972 35 18041002829989319124", "12236239 1 18413669123316190735", "12403259 415 17967525744716552397", "12596602 18 17894914048716581161", "12616971 3 18412535514117339742", "12788726 201 17775012262663340737", "13167372 99 18339643343356360521", "13533116 47 17095795508745831706", "13760787 5 18341607105926191191", "14251764 18 18202848764887634377", "14341114 176 18334299764232050811", "14528608 73 18272368702150309445", "14790565 3 18272093768926047769", "15183329 4 17846503625123476021", "15196674 1 18411979199703871542", "15342168 16 17750521852699066820", "15348495 7 17531252798158988393", "17844677 252 18114466669450120957", "19489759 90 16153428320874419453", "20281389 69 18408602557157052757", "20612939 158 18334581235483474012", "21033648 29 17313375708893112997", "21236236 1 18200876159038540513", "21267235 1 18340211799948381154", "21792934 111 18341601582192359361", "23081809 10 18131628976750022847", "23402539 116 18059847368530788511", "23522609 53 17845113864397384561", "23559900 14 18342168999164488626", "29717793 49 17917994949715240694", "300161 21 18342170094027766359", "3004659 81 18411699859979625498", "335352 9 18411136927496561822", "34797466 226 16271931561811773232", "34934 24 18341888645153318294", "350125 39 18410854322415554476", "3545911 37 18334014982072655870", "397830 11 17096666455341641601", "4073 2 17822297923877795106", "4340502 62 17385443219593971555", "474 4 18113621235571783388", "5104073 3 18336540620448454866", "5283173 99 17823129039179186117", "542803 24 17703791418511880353", "54446538 1 18412544271650335280", "59755656 215 18271247106028077262", "59755656 520 17385722495669252627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44176, 10, -2 }, { 1572, 10, -2 }, { 205, 10, -2 }, { 9, 10, -1 }, { 571, 10, -2 }, { 17, 10, -2 }, { 1, 10, -1 }, { 382, 10, -2 }, { 1, 10, -1 }, { -249, 10, -2 }, { 14, 10, -2 }, { 44, 10, -2 }, { 19, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 965632, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 241, 10, 0 } } } } }, 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 { 5, 9, 6, 8, 3, 10, 4, 7, 12, 1, 11, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 0.37", "11 0.62", "12 -0.11", "13 -0.15", "14 -0.15", "15 0.06", "16 0.09", "17 0.09", "18 -0.15", "19 0.18", "2 -0.28", "20 -0.15", "21 0.63", "22 -0.15", "23 -0.01", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.65", "5 -0.57", "6 -0.11", "7 -0.51", "8 0.03", "9 0.12" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "3 4 5 21 anion", "5 2 17 20 22 23 rings", "5 6 7 8 10 11 rings", "6 9 13 14 16 18 19 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }