PC-Compounds ::= { { id { id cid 4011 }, 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 }, element { n, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 16, 21, 41, 4, 6, 7, 8, 5, 9, 10, 22, 5, 23, 24, 25, 26, 9, 12, 10, 13, 11, 27, 28, 14, 15, 16, 29, 30, 17, 31, 18, 32, 19, 33, 20, 34, 35, 36, 19, 37, 20, 38, 39, 40, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 51037, 10, -4 }, { 1332, 10, -4 }, { -20432, 10, -4 }, { 1203, 10, -4 }, { -11612, 10, -4 }, { 78, 10, -4 }, { -11804, 10, -4 }, { 1402, 10, -3 }, { -11625, 10, -4 }, { -23403, 10, -4 }, { 26532, 10, -4 }, { 8889, 10, -4 }, { -13181, 10, -4 }, { -14417, 10, -4 }, { -36125, 10, -4 }, { 39148, 10, -4 }, { 6064, 10, -4 }, { -25992, 10, -4 }, { -5481, 10, -4 }, { -37362, 10, -4 }, { 63133, 10, -4 }, { -2954, 10, -3 }, { 1692, 10, -4 }, { 9703, 10, -4 }, { -8749, 10, -4 }, { -17166, 10, -4 }, { 14362, 10, -4 }, { 14016, 10, -4 }, { 26824, 10, -4 }, { 27324, 10, -4 }, { 17482, 10, -4 }, { -4574, 10, -4 }, { -23366, 10, -4 }, { -4497, 10, -3 }, { 39315, 10, -4 }, { 3895, 10, -3 }, { 12799, 10, -4 }, { -27153, 10, -4 }, { -7513, 10, -4 }, { -47226, 10, -4 }, { 51263, 10, -4 }, { 64039, 10, -4 }, { 71889, 10, -4 }, { 63384, 10, -4 } }, y { { -5222, 10, -4 }, { -4514, 10, -4 }, { 7465, 10, -4 }, { -4287, 10, -4 }, { 2767, 10, -4 }, { 10251, 10, -4 }, { -11504, 10, -4 }, { -11494, 10, -4 }, { 1657, 10, -3 }, { -4996, 10, -4 }, { -4777, 10, -4 }, { 17469, 10, -4 }, { -22938, 10, -4 }, { 29869, 10, -4 }, { -988, 10, -3 }, { -11591, 10, -4 }, { 30853, 10, -4 }, { -27838, 10, -4 }, { 37, 10, -1 }, { -21371, 10, -4 }, { -11834, 10, -4 }, { 12472, 10, -4 }, { -14477, 10, -4 }, { 1242, 10, -4 }, { 11296, 10, -4 }, { -4191, 10, -4 }, { -11453, 10, -4 }, { -22033, 10, -4 }, { -6082, 10, -4 }, { 5942, 10, -4 }, { 13008, 10, -4 }, { -28138, 10, -4 }, { 34671, 10, -4 }, { -4893, 10, -4 }, { -10957, 10, -4 }, { -22205, 10, -4 }, { 36513, 10, -4 }, { -3677, 10, -3 }, { 47397, 10, -4 }, { -25343, 10, -4 }, { 4597, 10, -4 }, { -11304, 10, -4 }, { -6913, 10, -4 }, { -22328, 10, -4 } }, z { { -322, 10, -3 }, { -2367, 10, -4 }, { -11597, 10, -4 }, { -1804, 10, -3 }, { -23409, 10, -4 }, { 1873, 10, -4 }, { 1655, 10, -4 }, { 2612, 10, -4 }, { -3154, 10, -4 }, { -3371, 10, -4 }, { -2951, 10, -4 }, { 9858, 10, -4 }, { 9457, 10, -4 }, { -256, 10, -4 }, { -655, 10, -4 }, { 2321, 10, -4 }, { 12742, 10, -4 }, { 12159, 10, -4 }, { 7728, 10, -4 }, { 7145, 10, -4 }, { 147, 10, -3 }, { -15024, 10, -4 }, { -22096, 10, -4 }, { -22188, 10, -4 }, { -29696, 10, -4 }, { -29826, 10, -4 }, { 13585, 10, -4 }, { -475, 10, -4 }, { -13835, 10, -4 }, { -1284, 10, -4 }, { 14715, 10, -4 }, { 13519, 10, -4 }, { -4076, 10, -4 }, { -4483, 10, -4 }, { 1327, 10, -3 }, { -44, 10, -3 }, { 19126, 10, -4 }, { 18241, 10, -4 }, { 10141, 10, -4 }, { 9378, 10, -4 }, { -478, 10, -4 }, { 12369, 10, -4 }, { -2874, 10, -4 }, { -1644, 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 "00000FAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 764633, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25393, 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 { "10906281 52 18129954355921771109", "1100329 8 18339085895525389257", "11036077 51 17905605506464391930", "11315181 36 18186802444973961998", "11578080 2 17823120393325363869", "11680986 33 17975974577344406803", "12293681 160 17980457002461663893", "12596602 18 17968360296751176274", "12788726 201 18267856181870538729", "12969540 37 17614283694405163330", "13027679 85 18409164433041277709", "13134695 92 18196657508741531815", "13140716 1 18341338850568927273", "13631057 29 18114181960732736874", "14142880 1 17824546274906438516", "14787075 74 18124303909958552061", "14790565 3 17979641134653363457", "14817 1 13757227596208318749", "14863182 85 16098833547775641595", "16945 1 18115320994237574823", "17804303 29 18261677085842922347", "17980427 23 17417831555583714241", "1813 80 17774455970051224028", "18927931 339 18201718410857476710", "20510252 161 18335983051930604274", "20600515 1 18263100897450019887", "21041028 32 18343587373101025881", "21339142 36 18410569595737384614", "21524375 3 17192622716119391504", "2297311 6 18340499906528780830", "23175994 123 18341613741170589478", "23419403 2 18191288580546558037", "23557571 272 18341339890436134158", "23558518 356 18051704239333980094", "23559900 14 18187639271315338476", "2748010 2 18193815249587880197", "3759504 43 18047471127809096668", "497634 4 18113909226188125078", "531348 171 17629756782968114718", "59755656 520 17972603182493230278", "7364860 26 17906742753764325779", "81228 2 18054255166276224201", "9981440 41 17771332077271043254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42719, 10, -2 }, { 72, 10, -1 }, { 373, 10, -2 }, { 142, 10, -2 }, { 1474, 10, -2 }, { 322, 10, -2 }, { -67, 10, -2 }, { -671, 10, -2 }, { 51, 10, -2 }, { -201, 10, -2 }, { 201, 10, -2 }, { -62, 10, -2 }, { 13, 10, -2 }, { 105, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 939544, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2259, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 4, 3, 7, 8, 5, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.9", "10 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.27", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.29", "20 -0.15", "21 0.27", "3 0.29", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.36", "6 -0.14", "7 -0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 44, 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 { "5", "1 1 cation", "1 1 donor", "6 6 9 12 14 17 19 rings", "6 7 10 13 15 18 20 rings", "8 2 3 4 5 6 7 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }