PC-Compounds ::= { { id { id cid 5982226 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 5, 9, 17, 6, 10, 18, 5, 7, 11, 12, 6, 8, 13, 14, 15, 16, 9, 19, 10, 20, 22, 23, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 21, 42, 21, 43, 28, 44, 45, 29, 46, 47, 24, 48, 25, 49, 50, 26, 51, 27, 52, 26, 53, 27, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 2, lbottom 4, right 16, rtop 43, rbottom 21, parity opposite, type planar }, planar { left 15, ltop 5, lbottom 42, right 21, rtop 50, rbottom 16, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -27714, 10, -4 }, { 23659, 10, -4 }, { -27692, 10, -4 }, { 2969, 10, -3 }, { -22277, 10, -4 }, { 18137, 10, -4 }, { -37248, 10, -4 }, { 41885, 10, -4 }, { -36873, 10, -4 }, { 37625, 10, -4 }, { -34993, 10, -4 }, { -16481, 10, -4 }, { 29372, 10, -4 }, { 29637, 10, -4 }, { -1233, 10, -3 }, { 5171, 10, -4 }, { -25628, 10, -4 }, { 16907, 10, -4 }, { -45542, 10, -4 }, { 55344, 10, -4 }, { 642, 10, -4 }, { -44699, 10, -4 }, { 46955, 10, -4 }, { -53514, 10, -4 }, { 64706, 10, -4 }, { -53092, 10, -4 }, { 60546, 10, -4 }, { -36739, 10, -4 }, { 14547, 10, -4 }, { -28041, 10, -4 }, { -39932, 10, -4 }, { -42676, 10, -4 }, { -8611, 10, -4 }, { -1204, 10, -3 }, { -20477, 10, -4 }, { 28203, 10, -4 }, { 38843, 10, -4 }, { 21618, 10, -4 }, { 39196, 10, -4 }, { 28482, 10, -4 }, { 22014, 10, -4 }, { -15721, 10, -4 }, { -203, 10, -3 }, { -25015, 10, -4 }, { -15969, 10, -4 }, { 7243, 10, -4 }, { 22458, 10, -4 }, { -45891, 10, -4 }, { 58597, 10, -4 }, { 7279, 10, -4 }, { -44553, 10, -4 }, { 44051, 10, -4 }, { -60112, 10, -4 }, { 75319, 10, -4 }, { -59373, 10, -4 }, { 6799, 10, -3 }, { -3708, 10, -3 }, { -46609, 10, -4 }, { -35086, 10, -4 }, { 23974, 10, -4 }, { 8498, 10, -4 }, { 9246, 10, -4 } }, y { { -646, 10, -3 }, { 10378, 10, -4 }, { -6213, 10, -4 }, { -12849, 10, -4 }, { -1218, 10, -3 }, { -2447, 10, -4 }, { 3982, 10, -4 }, { -3742, 10, -4 }, { 3422, 10, -4 }, { 968, 10, -3 }, { -16836, 10, -4 }, { 403, 10, -4 }, { -21471, 10, -4 }, { -21617, 10, -4 }, { -22888, 10, -4 }, { -5904, 10, -4 }, { -8853, 10, -4 }, { 2318, 10, -3 }, { 12956, 10, -4 }, { -7086, 10, -4 }, { -19599, 10, -4 }, { 11723, 10, -4 }, { 19933, 10, -4 }, { 21414, 10, -4 }, { 3253, 10, -4 }, { 208, 10, -2 }, { 16649, 10, -4 }, { -17686, 10, -4 }, { 28059, 10, -4 }, { -24505, 10, -4 }, { -12449, 10, -4 }, { -2195, 10, -3 }, { -6675, 10, -4 }, { 8965, 10, -4 }, { 441, 10, -3 }, { -15259, 10, -4 }, { -26887, 10, -4 }, { -29119, 10, -4 }, { -26911, 10, -4 }, { -1553, 10, -3 }, { -29396, 10, -4 }, { -33172, 10, -4 }, { 2129, 10, -4 }, { 715, 10, -4 }, { -13844, 10, -4 }, { 22295, 10, -4 }, { 30674, 10, -4 }, { 1346, 10, -3 }, { -17431, 10, -4 }, { -28043, 10, -4 }, { 11463, 10, -4 }, { 30381, 10, -4 }, { 2855, 10, -3 }, { 926, 10, -4 }, { 27474, 10, -4 }, { 24568, 10, -4 }, { -27268, 10, -4 }, { -13046, 10, -4 }, { -19831, 10, -4 }, { 29485, 10, -4 }, { 20922, 10, -4 }, { 37634, 10, -4 } }, z { { -9257, 10, -4 }, { 606, 10, -4 }, { 1427, 10, -3 }, { 438, 10, -4 }, { 1082, 10, -4 }, { 617, 10, -4 }, { 8805, 10, -4 }, { 365, 10, -4 }, { -5093, 10, -4 }, { 477, 10, -4 }, { 22523, 10, -4 }, { 22323, 10, -4 }, { -12256, 10, -4 }, { 13036, 10, -4 }, { 922, 10, -4 }, { 765, 10, -4 }, { -23624, 10, -4 }, { 803, 10, -4 }, { 15326, 10, -4 }, { 221, 10, -4 }, { 773, 10, -4 }, { -12956, 10, -4 }, { 45, 10, -3 }, { 758, 10, -3 }, { 19, 10, -3 }, { -6449, 10, -4 }, { 305, 10, -4 }, { -28881, 10, -4 }, { -13361, 10, -4 }, { 2612, 10, -3 }, { 31266, 10, -4 }, { 16599, 10, -4 }, { 25093, 10, -4 }, { 17162, 10, -4 }, { 3173, 10, -3 }, { -21228, 10, -4 }, { -13453, 10, -4 }, { -1257, 10, -3 }, { 14067, 10, -4 }, { 22094, 10, -4 }, { 13344, 10, -4 }, { 912, 10, -4 }, { 56, 10, -4 }, { -28911, 10, -4 }, { -24927, 10, -4 }, { 5904, 10, -4 }, { 6559, 10, -4 }, { 26154, 10, -4 }, { 133, 10, -4 }, { 686, 10, -4 }, { -2379, 10, -3 }, { 476, 10, -4 }, { 1244, 10, -3 }, { 75, 10, -4 }, { -12291, 10, -4 }, { 266, 10, -4 }, { -23571, 10, -4 }, { -27963, 10, -4 }, { -39491, 10, -4 }, { -18742, 10, -4 }, { -19058, 10, -4 }, { -13235, 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 "005B481200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1161857, 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 { 35697, 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 18336839658258010084", "11089746 13 17775563139790623344", "11135926 11 17967524667587258466", "11370993 144 17967813812452530099", "11513181 2 17056978268344259340", "12166972 35 18129658732911077456", "12236239 1 18060137635194777442", "12422481 6 18113897195752905876", "12633257 1 16008760116703610287", "12788726 201 18129095624128535640", "13402501 40 18260545597777458885", "13583140 156 17967533501649678187", "14294032 229 17346602950938605209", "14790565 3 17830464139415869308", "14849402 71 13118587172654078766", "14856354 85 15430045395881472106", "14950920 106 12757445950726984349", "15064981 113 16629686111425034292", 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urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58684, 10, -2 }, { 14, 10, 0 }, { 286, 10, -2 }, { 193, 10, -2 }, { 828, 10, -2 }, { 59, 10, -2 }, { -49, 10, -2 }, { 65, 10, -1 }, { 12, 10, -2 }, { 7, 10, -2 }, { -39, 10, -2 }, { -329, 10, -2 }, { -86, 10, -2 }, { -62, 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 { 1274858, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 325, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.04", "10 0.1", "15 -0.14", "16 -0.15", "17 0.35", "18 0.37", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 0.2", "4 0.28", "42 0.15", "43 0.15", "48 0.15", "49 0.15", "5 0.32", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.04", "7 -0.14", "8 -0.14", "9 0.3" } }, { 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 { 46, 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 { "7", "1 2 cation", "3 3 11 12 hydrophobe", "3 4 13 14 hydrophobe", "5 1 3 5 7 9 rings", "5 2 4 6 8 10 rings", "6 7 9 19 22 24 26 rings", "6 8 10 20 23 25 27 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }