PC-Compounds ::= { { id { id cid 25237315 }, 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 }, element { o, o, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 12, 5, 5, 6, 12, 29, 10, 16, 20, 22, 9, 10, 11, 12, 23, 24, 13, 14, 25, 15, 26, 15, 27, 28, 17, 18, 19, 20, 30, 31, 32, 21, 33, 34, 22, 35, 36 }, order { double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 4, right 16, rtop 18, rbottom 17, 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 }, conformers { { x { { -7954, 10, -4 }, { -2898, 10, -3 }, { -18557, 10, -4 }, { 3706, 10, -4 }, { -27431, 10, -4 }, { 15498, 10, -4 }, { 60769, 10, -4 }, { -32713, 10, -4 }, { -19945, 10, -4 }, { -36026, 10, -4 }, { -41301, 10, -4 }, { -7669, 10, -4 }, { -47927, 10, -4 }, { -53204, 10, -4 }, { -56517, 10, -4 }, { 26085, 10, -4 }, { 38997, 10, -4 }, { 26196, 10, -4 }, { 41544, 10, -4 }, { 48848, 10, -4 }, { 53693, 10, -4 }, { 62887, 10, -4 }, { -18794, 10, -4 }, { -2044, 10, -3 }, { -38859, 10, -4 }, { -50647, 10, -4 }, { -5989, 10, -3 }, { -65785, 10, -4 }, { 3411, 10, -4 }, { 21195, 10, -4 }, { 20987, 10, -4 }, { 36299, 10, -4 }, { 34243, 10, -4 }, { 47524, 10, -4 }, { 55905, 10, -4 }, { 72513, 10, -4 } }, y { { -15051, 10, -4 }, { 27078, 10, -4 }, { 16336, 10, -4 }, { -1507, 10, -4 }, { 16949, 10, -4 }, { -3775, 10, -4 }, { 8276, 10, -4 }, { -439, 10, -3 }, { -395, 10, -3 }, { 5777, 10, -4 }, { -15247, 10, -4 }, { -7609, 10, -4 }, { 5089, 10, -4 }, { -15935, 10, -4 }, { -5768, 10, -4 }, { 2172, 10, -4 }, { -76, 10, -4 }, { 1126, 10, -3 }, { -12014, 10, -4 }, { 9666, 10, -4 }, { -13819, 10, -4 }, { -3462, 10, -4 }, { 5955, 10, -4 }, { -11005, 10, -4 }, { -23264, 10, -4 }, { 12939, 10, -4 }, { -24391, 10, -4 }, { -6305, 10, -4 }, { 4747, 10, -4 }, { 20669, 10, -4 }, { 6419, 10, -4 }, { 13394, 10, -4 }, { -20058, 10, -4 }, { 19348, 10, -4 }, { -23047, 10, -4 }, { -4373, 10, -4 } }, z { { -4514, 10, -4 }, { 1768, 10, -4 }, { -14291, 10, -4 }, { 10268, 10, -4 }, { -5456, 10, -4 }, { 4094, 10, -4 }, { -4701, 10, -4 }, { 5394, 10, -4 }, { 13366, 10, -4 }, { -356, 10, -3 }, { 7108, 10, -4 }, { 5256, 10, -4 }, { -10802, 10, -4 }, { -133, 10, -4 }, { -9087, 10, -4 }, { 8749, 10, -4 }, { 1678, 10, -4 }, { 20884, 10, -4 }, { -498, 10, -3 }, { 1522, 10, -4 }, { -11498, 10, -4 }, { -11066, 10, -4 }, { 17932, 10, -4 }, { 21761, 10, -4 }, { 14026, 10, -4 }, { -17817, 10, -4 }, { 1196, 10, -4 }, { -14725, 10, -4 }, { 18232, 10, -4 }, { 18421, 10, -4 }, { 29202, 10, -4 }, { 2444, 10, -3 }, { -5159, 10, -4 }, { 6238, 10, -4 }, { -16738, 10, -4 }, { -15988, 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 "0181174300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 69736, 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 { 4576, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18259700120801366235", "10498660 4 17822563919802790108", "10591671 39 17749394792898190459", "10670039 82 17968095279398488596", "11089746 13 16515683372936838398", "12166972 35 17704075126750584608", "12236239 1 16298380271104902546", "12403259 415 18201995538519973937", "12596602 18 16805324435328604562", "12616971 3 14189569745767892448", "13533116 47 16486971838865071650", "13631057 29 14924804452778735073", "13668630 136 17060625494938281286", "14350574 20 17775004608772896043", "14528608 73 17531246179725265058", "14573314 32 18408888417084187814", "15183329 4 17967817098988793346", "15348495 7 8790592698616739902", "15575132 122 17095516250161954821", "15788980 27 14908181936804972042", "17844677 252 18342182159029036600", "19489759 90 17894915130689824855", "200 152 16917350333350465619", "20645477 70 17846227631416916454", "21033648 29 18272640255863596424", "21150785 3 18334859458574174006", "21267235 1 18260833752514738203", "22061861 79 18059858355004416526", "22122407 14 14562818728802892135", "221357 26 18272929423174265128", "2297311 6 18408606980957335619", "23198884 109 17749112179707517602", "23522609 53 16126714701834167952", "23557571 272 18408044013892701227", "23559900 14 18261951950785641681", "26918003 58 8574714589734883858", "2767999 5 15574711417517687566", "300161 21 15647046079727095003", "3004659 81 14045744867622339984", "34797466 226 18334863860804590222", "351380 3 15626226810260259446", "46194498 28 18340769338406715388", "465052 167 16630251376655322118", "497634 4 18131639975939780617", "5281201 14 18343022194602818928", "559249 180 13973973082061655155", "59755656 215 18411980252145120839" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41522, 10, -2 }, { 1602, 10, -2 }, { 178, 10, -2 }, { 137, 10, -2 }, { 1017, 10, -2 }, { 59, 10, -2 }, { 22, 10, -2 }, { -304, 10, -2 }, { -555, 10, -2 }, { -96, 10, -2 }, { -19, 10, -2 }, { 17, 10, -2 }, { 26, 10, -2 }, { 163, 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 { 881098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2298, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 83, 17, 82, 66, 78, 44, 89, 25, 62, 39, 93, 81, 76, 90, 70, 77, 9, 23, 16, 88, 87, 60, 3, 48, 31, 35, 45, 38, 32, 55, 40, 53, 30, 65, 49, 22, 73, 75, 67, 12, 43, 37, 21, 50, 61, 58, 33, 42, 8, 74, 68, 46, 5, 41, 92, 72, 69, 51, 7, 57, 84, 86, 11, 24, 19, 64, 4, 47, 26, 29, 52, 13, 14, 34, 85, 63, 2, 91, 80, 6, 56, 27, 18, 20, 59, 71, 79, 36, 28, 15, 10 } } } } }, 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 -0.57", "10 0.13", "11 -0.15", "12 0.57", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.3", "17 0.09", "18 0.06", "19 -0.15", "2 -0.52", "20 0.16", "21 -0.15", "22 0.16", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.52", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.37", "5 0.91", "6 -0.51", "7 -0.62", "8 -0.14", "9 0.2" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "6 7 17 19 20 21 22 rings", "6 8 10 11 13 14 15 rings" } } }, count { heavy-atom 22, 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 2 } } }