PC-Compounds ::= { { id { id cid 56639560 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { s, f, o, o, n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 27 }, aid2 { 20, 23, 28, 15, 24, 8, 11, 13, 12, 15, 40, 19, 24, 47, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 38, 39, 41, 42, 43, 16, 17, 18, 19, 44, 21, 45, 20, 21, 46, 23, 24, 25, 26, 27, 48, 28, 49, 28, 50 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 29, parity counterclockwise, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 35453, 10, -4 }, { 64258, 10, -4 }, { -2251, 10, -3 }, { 47869, 10, -4 }, { -65128, 10, -4 }, { -30669, 10, -4 }, { 26947, 10, -4 }, { -50642, 10, -4 }, { -49476, 10, -4 }, { -61862, 10, -4 }, { -69547, 10, -4 }, { -44685, 10, -4 }, { -68653, 10, -4 }, { -8363, 10, -3 }, { -20354, 10, -4 }, { -6755, 10, -4 }, { 3837, 10, -4 }, { -4277, 10, -4 }, { 17087, 10, -4 }, { 19517, 10, -4 }, { 8765, 10, -4 }, { 46151, 10, -4 }, { 4471, 10, -3 }, { 40444, 10, -4 }, { 53835, 10, -4 }, { 50932, 10, -4 }, { 59917, 10, -4 }, { 58465, 10, -4 }, { -45408, 10, -4 }, { -49379, 10, -4 }, { -40312, 10, -4 }, { -5923, 10, -3 }, { -67826, 10, -4 }, { -6685, 10, -3 }, { -80321, 10, -4 }, { -49731, 10, -4 }, { -45699, 10, -4 }, { -6538, 10, -3 }, { -63669, 10, -4 }, { -2848, 10, -3 }, { -87496, 10, -4 }, { -89006, 10, -4 }, { -8609, 10, -3 }, { 1855, 10, -4 }, { -12147, 10, -4 }, { 10407, 10, -4 }, { 23437, 10, -4 }, { 55114, 10, -4 }, { 49978, 10, -4 }, { 65787, 10, -4 } }, y { { -3541, 10, -4 }, { -31095, 10, -4 }, { 16035, 10, -4 }, { 28446, 10, -4 }, { -2573, 10, -4 }, { 5138, 10, -4 }, { 20514, 10, -4 }, { -3881, 10, -4 }, { -17397, 10, -4 }, { -25227, 10, -4 }, { -15879, 10, -4 }, { 7395, 10, -4 }, { 7611, 10, -4 }, { 829, 10, -3 }, { 9661, 10, -4 }, { 6372, 10, -4 }, { 14575, 10, -4 }, { -4967, 10, -4 }, { 11421, 10, -4 }, { 2, 10, -2 }, { -7969, 10, -4 }, { 5316, 10, -4 }, { -5199, 10, -4 }, { 18818, 10, -4 }, { 3484, 10, -4 }, { -17485, 10, -4 }, { -8787, 10, -4 }, { -19276, 10, -4 }, { -4576, 10, -4 }, { -16388, 10, -4 }, { -22636, 10, -4 }, { -34575, 10, -4 }, { -27755, 10, -4 }, { -17944, 10, -4 }, { -17377, 10, -4 }, { 8248, 10, -4 }, { 1702, 10, -3 }, { 1744, 10, -3 }, { 5863, 10, -4 }, { 377, 10, -4 }, { -538, 10, -4 }, { 94, 10, -2 }, { 16976, 10, -4 }, { 23478, 10, -4 }, { -11809, 10, -4 }, { -16732, 10, -4 }, { 2979, 10, -3 }, { 11557, 10, -4 }, { -25835, 10, -4 }, { -10143, 10, -4 } }, z { { 20308, 10, -4 }, { -11448, 10, -4 }, { -8824, 10, -4 }, { -3801, 10, -4 }, { -3181, 10, -4 }, { 9948, 10, -4 }, { 792, 10, -4 }, { -1096, 10, -4 }, { 5981, 10, -4 }, { 1767, 10, -4 }, { -7426, 10, -4 }, { 7239, 10, -4 }, { -13, 10, -1 }, { -15154, 10, -4 }, { 1636, 10, -4 }, { 5607, 10, -4 }, { 1741, 10, -4 }, { 13238, 10, -4 }, { 5207, 10, -4 }, { 13257, 10, -4 }, { 17146, 10, -4 }, { -3772, 10, -4 }, { 5304, 10, -4 }, { -1753, 10, -4 }, { -15384, 10, -4 }, { 2628, 10, -4 }, { -17985, 10, -4 }, { -8974, 10, -4 }, { -10743, 10, -4 }, { 16903, 10, -4 }, { 3048, 10, -4 }, { -3287, 10, -4 }, { 10613, 10, -4 }, { -17866, 10, -4 }, { -6208, 10, -4 }, { 16932, 10, -4 }, { 2116, 10, -4 }, { -943, 10, -3 }, { -22619, 10, -4 }, { 18634, 10, -4 }, { -20343, 10, -4 }, { -5674, 10, -4 }, { -21361, 10, -4 }, { -4212, 10, -4 }, { 16264, 10, -4 }, { 23388, 10, -4 }, { -1498, 10, -4 }, { -2256, 10, -3 }, { 9538, 10, -4 }, { -27019, 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 "0360404800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809222, 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 { 45686, 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 { "10 15 9943801201512389615", "10693767 8 18337390440395801122", "10906281 52 14634870812862144749", "11408170 132 17895181161771391245", "125118 31 7853586711862140143", "13533116 47 18201722877254147376", "1361 4 18200034087107077431", "13668630 136 18412825793993057415", "13782708 43 16774076285008161229", "14118638 360 17703795846729457336", "14251764 18 12967123938956323537", "14347332 77 18339080393476681792", "14528608 73 17894628175503565497", "14849402 71 10665525023652701231", "15064981 113 18058997386699277933", "15082195 135 16370727002615588564", "15183329 4 18410014329749351275", "15352257 5 18202286896459454375", "15475509 35 17060336284947412234", "15510800 12 17417261914451872598", "1979834 28 10807937068185243024", "20028762 73 18343866589405376494", "2026 5 17560241310636060919", "20281389 69 8358264748208178411", "20567600 234 8502652618914057607", "20567600 247 18131355180885148358", "21279426 13 18260547848820019171", "21521239 73 18410012156190074427", "21637258 2 17489868224198272361", "21641784 216 16153703198196009981", "22122407 14 11963401734233127038", "221357 26 18261112950589284076", "2303208 19 17704069594895757323", "23081809 10 17632305583468991681", "23522609 53 18117867454377953617", "23559900 14 18269264824788056265", "23569914 152 17758097225542324711", "29717793 49 18411697686114419537", "3004659 81 18333729126102534121", "3383291 50 13542458800676420205", "3680242 22 14117523112618554692", "397830 11 9799691502494519245", "4073 2 17095520743035233265", "46194498 28 18408323294241474404", "465052 167 17989494013389562692", "504579 68 18187081728889396333", "5104073 3 13182441305192064111", "5718773 13 18199191694498329678", "59682541 52 18408888421331636894", "9831232 110 18412261714073451446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54612, 10, -2 }, { 2228, 10, -2 }, { 244, 10, -2 }, { 16, 10, -1 }, { 2825, 10, -2 }, { 54, 10, -2 }, { 1, 10, -2 }, { 776, 10, -2 }, { -1239, 10, -2 }, { -182, 10, -2 }, { -55, 10, -2 }, { -124, 10, -2 }, { 32, 10, -2 }, { 143, 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 { 1169071, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3054, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 54, 85, 21, 66, 75, 55, 26, 7, 10, 51, 72, 52, 80, 78, 12, 39, 24, 79, 74, 11, 4, 84, 37, 48, 61, 87, 73, 42, 41, 9, 6, 13, 15, 88, 63, 101, 91, 29, 27, 20, 60, 68, 25, 50, 16, 67, 58, 5, 94, 98, 8, 28, 34, 69, 57, 96, 38, 81, 100, 89, 102, 64, 44, 59, 45, 18, 31, 2, 82, 99, 77, 32, 90, 22, 47, 76, 95, 92, 65, 71, 46, 14, 40, 33, 36, 83, 53, 97, 49, 86, 19, 23, 62, 93, 30, 56, 35, 1, 43, 17, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "11 0.27", "12 0.3", "13 0.27", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.19", "20 0.1", "21 -0.15", "22 0.09", "23 0.1", "24 0.54", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "3 -0.57", "4 -0.57", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 -0.73", "7 -0.55", "8 0.27" } }, { 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 { 64, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "5 5 8 9 10 11 rings", "6 16 17 18 19 20 21 rings", "6 22 23 25 26 27 28 rings", "7 1 7 19 20 22 23 24 rings" } } }, count { heavy-atom 28, 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 4 } } }