PC-Compounds ::= { { id { id cid 707837 }, 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 }, element { cl, o, o, o, n, n, 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, h, h }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23 }, aid2 { 24, 16, 8, 8, 10, 12, 29, 10, 13, 11, 16, 30, 22, 10, 11, 25, 26, 27, 28, 13, 14, 15, 18, 31, 19, 32, 17, 20, 21, 19, 33, 34, 22, 35, 23, 36, 24, 24, 37 }, order { single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 54, 10, -1 }, { 15166, 10, -4 }, { 11852, 10, -4 }, { 32452, 10, -4 }, { -212, 10, -2 }, { -36957, 10, -4 }, { 1846, 10, -4 }, { 24038, 10, -4 }, { -19661, 10, -4 }, { -26176, 10, -4 }, { -8887, 10, -4 }, { -29314, 10, -4 }, { -39071, 10, -4 }, { -28967, 10, -4 }, { -49157, 10, -4 }, { 1316, 10, -3 }, { 23221, 10, -4 }, { -39083, 10, -4 }, { -49007, 10, -4 }, { 1903, 10, -3 }, { 36438, 10, -4 }, { 2848, 10, -3 }, { 45888, 10, -4 }, { 4191, 10, -3 }, { -27321, 10, -4 }, { -15218, 10, -4 }, { -485, 10, -3 }, { -13233, 10, -4 }, { -12985, 10, -4 }, { 1068, 10, -4 }, { -21248, 10, -4 }, { -56912, 10, -4 }, { -39214, 10, -4 }, { -56737, 10, -4 }, { 8524, 10, -4 }, { 39699, 10, -4 }, { 56315, 10, -4 } }, y { { -19808, 10, -4 }, { 33919, 10, -4 }, { -25802, 10, -4 }, { -33036, 10, -4 }, { 491, 10, -3 }, { 12401, 10, -4 }, { 21448, 10, -4 }, { -23753, 10, -4 }, { 28795, 10, -4 }, { 15575, 10, -4 }, { 30963, 10, -4 }, { -5863, 10, -4 }, { -931, 10, -4 }, { -19094, 10, -4 }, { -9572, 10, -4 }, { 23751, 10, -4 }, { 12823, 10, -4 }, { -27554, 10, -4 }, { -22898, 10, -4 }, { -151, 10, -4 }, { 16001, 10, -4 }, { -10407, 10, -4 }, { 5743, 10, -4 }, { -7461, 10, -4 }, { 3656, 10, -3 }, { 30324, 10, -4 }, { 41113, 10, -4 }, { 29822, 10, -4 }, { 4922, 10, -4 }, { 13095, 10, -4 }, { -22684, 10, -4 }, { -6053, 10, -4 }, { -37951, 10, -4 }, { -29715, 10, -4 }, { -2463, 10, -4 }, { 26234, 10, -4 }, { 8213, 10, -4 } }, z { { -1329, 10, -4 }, { -6736, 10, -4 }, { 5701, 10, -4 }, { 3419, 10, -4 }, { -8539, 10, -4 }, { 5232, 10, -4 }, { 7584, 10, -4 }, { 3629, 10, -4 }, { -2134, 10, -4 }, { -158, 10, -3 }, { 8659, 10, -4 }, { -6054, 10, -4 }, { 2567, 10, -4 }, { -10472, 10, -4 }, { 7153, 10, -4 }, { -145, 10, -4 }, { -419, 10, -4 }, { -5809, 10, -4 }, { 2848, 10, -4 }, { 1684, 10, -4 }, { -2763, 10, -4 }, { 1433, 10, -4 }, { -3015, 10, -4 }, { -917, 10, -4 }, { -97, 10, -3 }, { -12054, 10, -4 }, { 7842, 10, -4 }, { 18652, 10, -4 }, { -1444, 10, -3 }, { 13283, 10, -4 }, { -17184, 10, -4 }, { 13881, 10, -4 }, { -8985, 10, -4 }, { 6304, 10, -4 }, { 3107, 10, -4 }, { -4361, 10, -4 }, { -4848, 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 "000ACCFD00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 600586, 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 { 50934, 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 { "10616163 171 18341050713923470710", "11315621 246 17978241465668366934", "12174731 88 17612861605106150954", "12553582 1 18340758338609822053", "12596599 1 17916608512443846631", "12596602 18 17130999831047131809", "12633257 1 18130237029394271639", "13103583 49 17917448539702150865", "13533116 47 18053943141972999967", "13631057 29 18341895195194917352", "138480 1 14880596972412644393", "13989917 61 17905610257042008883", "14341114 176 18411986879295041119", "14765038 42 18056782002699946249", "15196674 1 18410856564035185044", "15352361 1 18411699915397475373", "15537594 2 18269005335031073445", "16110190 28 18343025458255432153", "17492 89 18338235955619904618", "17909252 39 18200886084781872750", "17974551 9 14975776471332799281", "19930381 70 18265049326765356227", "20291156 8 18412543214904023829", "20775530 9 18335975411236395791", "21673915 165 18410855498951672604", "21857420 4 15402120192411104022", "221357 26 18410011065268653887", "221490 88 18410575063763476312", "23379529 103 18054798278140196270", "235170 7 17095793408306090711", "23559900 14 18336817702164101429", "3246872 21 18268424809834743214", "3737641 26 18411990164797335846", "4283 87 18340198699939289359", "44880168 125 17203618055455948638", "46194498 28 17460026499573935581", "463206 1 18338803445522062835", "5104073 3 18272931609486764096", "5309563 4 18267305529025988707", "56633871 153 18272377503282545623", "6823239 73 17916321454300023270" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45825, 10, -2 }, { 1129, 10, -2 }, { 436, 10, -2 }, { 84, 10, -2 }, { 18, 10, -2 }, { 58, 10, -2 }, { 3, 10, -2 }, { -799, 10, -2 }, { -2, 10, -2 }, { -38, 10, -2 }, { -21, 10, -2 }, { 39, 10, -2 }, { 1, 10, -2 }, { -78, 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 { 993804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2517, 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 { 3, 23, 16, 17, 34, 26, 33, 31, 24, 11, 21, 8, 22, 12, 5, 19, 25, 4, 15, 13, 18, 35, 20, 30, 1, 6, 29, 10, 36, 32, 9, 2, 14, 28, 7, 37, 27 } } } } }, 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 -0.18", "10 0.01", "11 0.3", "12 -0.15", "13 0.23", "14 -0.15", "15 -0.15", "16 0.54", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.13", "23 -0.15", "24 0.18", "29 0.27", "3 -0.52", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.52", "5 0.03", "6 -0.57", "7 -0.73", "8 0.91", "9 0.18" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 7 donor", "3 5 6 10 cation", "5 5 6 10 12 13 rings", "6 12 13 14 15 18 19 rings", "6 17 20 21 22 23 24 rings" } } }, count { heavy-atom 24, 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 4 } } }