PC-Compounds ::= { { id { id cid 46903283 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { f, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40 }, aid2 { 38, 9, 17, 15, 22, 74, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 67, 32, 66, 34, 68, 35, 69, 36, 37, 35, 70, 34, 71, 73, 72, 38, 75, 39, 76, 40, 40, 77, 78 }, order { single, single, single, 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, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 13, bottom 10, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 8, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 23, bottom 22, below 47, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -69265, 10, -4 }, { 7334, 10, -4 }, { 17393, 10, -4 }, { -24468, 10, -4 }, { 4964, 10, -4 }, { -28444, 10, -4 }, { 3497, 10, -3 }, { -8726, 10, -4 }, { -5013, 10, -4 }, { 2254, 10, -4 }, { -1619, 10, -3 }, { -5666, 10, -4 }, { -11455, 10, -4 }, { 27172, 10, -4 }, { 16399, 10, -4 }, { 32143, 10, -4 }, { 12992, 10, -4 }, { 26507, 10, -4 }, { 43034, 10, -4 }, { 174, 10, -2 }, { 44542, 10, -4 }, { -11483, 10, -4 }, { -334, 10, -4 }, { -40118, 10, -4 }, { -27998, 10, -4 }, { 33696, 10, -4 }, { 30381, 10, -4 }, { 51785, 10, -4 }, { 12364, 10, -4 }, { 54357, 10, -4 }, { -52728, 10, -4 }, { 61642, 10, -4 }, { 25225, 10, -4 }, { 1621, 10, -3 }, { 6289, 10, -3 }, { -55202, 10, -4 }, { -61943, 10, -4 }, { -66889, 10, -4 }, { -73631, 10, -4 }, { -76103, 10, -4 }, { -17932, 10, -4 }, { -3126, 10, -4 }, { 11303, 10, -4 }, { -716, 10, -4 }, { -17474, 10, -4 }, { -13371, 10, -4 }, { -13592, 10, -4 }, { -13272, 10, -4 }, { -20377, 10, -4 }, { -299, 10, -3 }, { 21875, 10, -4 }, { 6299, 10, -4 }, { -12569, 10, -4 }, { -5433, 10, -4 }, { -8573, 10, -4 }, { 4544, 10, -4 }, { 6864, 10, -4 }, { -3896, 10, -3 }, { -41261, 10, -4 }, { -28803, 10, -4 }, { -36151, 10, -4 }, { -18769, 10, -4 }, { 43683, 10, -4 }, { 28153, 10, -4 }, { 28533, 10, -4 }, { 5094, 10, -3 }, { 37432, 10, -4 }, { 5343, 10, -4 }, { 55391, 10, -4 }, { 68392, 10, -4 }, { 2825, 10, -3 }, { 70613, 10, -4 }, { 12183, 10, -4 }, { -27937, 10, -4 }, { -48099, 10, -4 }, { -60135, 10, -4 }, { -80805, 10, -4 }, { -852, 10, -2 } }, y { { -2344, 10, -3 }, { 6715, 10, -4 }, { -9961, 10, -4 }, { -14361, 10, -4 }, { -18653, 10, -4 }, { 11268, 10, -4 }, { -18366, 10, -4 }, { -10653, 10, -4 }, { 4335, 10, -4 }, { -20174, 10, -4 }, { 13525, 10, -4 }, { -22963, 10, -4 }, { -14262, 10, -4 }, { -9071, 10, -4 }, { -12504, 10, -4 }, { 3427, 10, -4 }, { 19744, 10, -4 }, { 15845, 10, -4 }, { 1546, 10, -4 }, { 23492, 10, -4 }, { -12206, 10, -4 }, { -11038, 10, -4 }, { -33496, 10, -4 }, { 15685, 10, -4 }, { 18185, 10, -4 }, { -32736, 10, -4 }, { 20176, 10, -4 }, { 10227, 10, -4 }, { 35374, 10, -4 }, { -17748, 10, -4 }, { 8812, 10, -4 }, { 4837, 10, -4 }, { 31967, 10, -4 }, { 39556, 10, -4 }, { -8947, 10, -4 }, { -4394, 10, -4 }, { 15651, 10, -4 }, { -1076, 10, -3 }, { 9286, 10, -4 }, { -3921, 10, -4 }, { -12699, 10, -4 }, { 6175, 10, -4 }, { -18699, 10, -4 }, { -30625, 10, -4 }, { 11887, 10, -4 }, { 2409, 10, -3 }, { -27743, 10, -4 }, { -25018, 10, -4 }, { -922, 10, -3 }, { -11672, 10, -4 }, { 19949, 10, -4 }, { 27227, 10, -4 }, { -2416, 10, -4 }, { -809, 10, -3 }, { -37872, 10, -4 }, { -41645, 10, -4 }, { -29612, 10, -4 }, { 13123, 10, -4 }, { 26611, 10, -4 }, { 29066, 10, -4 }, { 14807, 10, -4 }, { 16333, 10, -4 }, { -37109, 10, -4 }, { -35166, 10, -4 }, { -36634, 10, -4 }, { 21001, 10, -4 }, { 14382, 10, -4 }, { 41513, 10, -4 }, { -28469, 10, -4 }, { 11493, 10, -4 }, { 35224, 10, -4 }, { -12932, 10, -4 }, { 48757, 10, -4 }, { -6494, 10, -4 }, { -9833, 10, -4 }, { 25939, 10, -4 }, { 1461, 10, -3 }, { -888, 10, -3 } }, z { { -12432, 10, -4 }, { -15428, 10, -4 }, { 26879, 10, -4 }, { 30743, 10, -4 }, { 9368, 10, -4 }, { -6082, 10, -4 }, { -722, 10, -4 }, { -10379, 10, -4 }, { -8579, 10, -4 }, { -5043, 10, -4 }, { -13567, 10, -4 }, { 18399, 10, -4 }, { -25063, 10, -4 }, { 5781, 10, -4 }, { 14863, 10, -4 }, { 2366, 10, -4 }, { -14177, 10, -4 }, { 7377, 10, -4 }, { -668, 10, -3 }, { -192, 10, -4 }, { -8434, 10, -4 }, { 25962, 10, -4 }, { 28024, 10, -4 }, { -13764, 10, -4 }, { 6831, 10, -4 }, { 764, 10, -4 }, { 20165, 10, -4 }, { -1354, 10, -3 }, { 5382, 10, -4 }, { -16727, 10, -4 }, { -9247, 10, -4 }, { -2188, 10, -3 }, { 25508, 10, -4 }, { 18126, 10, -4 }, { -23437, 10, -4 }, { -13, 10, -1 }, { -1316, 10, -4 }, { -882, 10, -3 }, { 2861, 10, -4 }, { -888, 10, -4 }, { -4783, 10, -4 }, { 201, 10, -3 }, { -10952, 10, -4 }, { -6585, 10, -4 }, { -24335, 10, -4 }, { -12835, 10, -4 }, { 12506, 10, -4 }, { -26113, 10, -4 }, { -28882, 10, -4 }, { -31505, 10, -4 }, { -20604, 10, -4 }, { -18533, 10, -4 }, { 19456, 10, -4 }, { 34584, 10, -4 }, { 33775, 10, -4 }, { 22556, 10, -4 }, { 35279, 10, -4 }, { -24392, 10, -4 }, { -1361, 10, -3 }, { 5689, 10, -4 }, { 13313, 10, -4 }, { 12351, 10, -4 }, { 1575, 10, -4 }, { 9847, 10, -4 }, { -8041, 10, -4 }, { -1243, 10, -3 }, { 26088, 10, -4 }, { -216, 10, -4 }, { -18021, 10, -4 }, { -27193, 10, -4 }, { 35416, 10, -4 }, { -29966, 10, -4 }, { 22258, 10, -4 }, { 35287, 10, -4 }, { -19171, 10, -4 }, { 1684, 10, -4 }, { 9037, 10, -4 }, { 2364, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBAFF300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1211017, 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 { 50837, 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 { "10165383 225 17458350723783744942", "11421498 54 18194683657552102560", "11578080 2 16772086267466715842", "12166972 35 16845856788703753032", "12788726 201 17984709918412688076", "14787075 74 18187366467693066743", "14955137 171 18130223757549779533", "15001296 14 18195788873481861007", "15721738 202 17418095403729889265", "18608769 82 18335418019112918165", "19319366 153 18188204300265689006", "20465049 17 18413108355427669652", "20511986 3 13695587767464058969", "20775438 99 17984678263697141087", "23559900 14 17895762910527732365", "244849 19 18197503028962378896", "3380486 77 13038898976028706164", "437795 51 18261118478058778093", "508180 173 18272094902475374864", "513532 50 18271798047568988872", "5776283 40 18267309910035653452", "6086070 43 18342464771850503122", "86090 222 18187352264695460289" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78336, 10, -2 }, { 1565, 10, -2 }, { 388, 10, -2 }, { 283, 10, -2 }, { 2518, 10, -2 }, { 154, 10, -2 }, { -161, 10, -2 }, { -235, 10, -2 }, { 973, 10, -2 }, { -236, 10, -2 }, { -238, 10, -2 }, { -159, 10, -2 }, { -88, 10, -2 }, { 134, 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 { 1694141, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4325, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 40, 88, 60, 84, 49, 58, 91, 17, 63, 35, 64, 54, 74, 56, 19, 48, 79, 39, 83, 26, 78, 66, 16, 59, 92, 18, 20, 50, 61, 62, 70, 82, 33, 57, 12, 21, 85, 36, 51, 42, 55, 30, 47, 22, 69, 34, 75, 45, 73, 1, 81, 80, 93, 72, 43, 4, 44, 95, 94, 13, 24, 38, 14, 7, 76, 89, 23, 29, 31, 3, 68, 96, 27, 65, 5, 6, 9, 15, 25, 67, 11, 37, 77, 71, 32, 8, 90, 53, 10, 52, 28, 86, 41, 46, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.56", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.19", "39 -0.15", "4 -0.68", "40 -0.15", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "9 0.28" } }, { 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 { 72, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 34 rings", "6 19 21 28 30 32 35 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }