PC-Compounds ::= { { id { id cid 20885140 }, 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 }, element { s, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 22, 14, 23, 7, 9, 10, 8, 14, 37, 12, 23, 46, 8, 31, 32, 33, 34, 13, 35, 36, 17, 18, 14, 16, 19, 15, 16, 38, 39, 40, 20, 41, 24, 42, 25, 43, 20, 44, 45, 22, 23, 27, 28, 26, 47, 26, 48, 49, 29, 50, 30, 51, 30, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 39329, 10, -4 }, { -26217, 10, -4 }, { 33777, 10, -4 }, { -45006, 10, -4 }, { -28072, 10, -4 }, { 18566, 10, -4 }, { -48543, 10, -4 }, { -42501, 10, -4 }, { -53823, 10, -4 }, { -33349, 10, -4 }, { -6274, 10, -4 }, { 13688, 10, -4 }, { -59099, 10, -4 }, { -20765, 10, -4 }, { 21666, 10, -4 }, { -297, 10, -4 }, { -26705, 10, -4 }, { -28388, 10, -4 }, { 1657, 10, -4 }, { 15542, 10, -4 }, { 39176, 10, -4 }, { 43744, 10, -4 }, { 30549, 10, -4 }, { -15101, 10, -4 }, { -16786, 10, -4 }, { -10142, 10, -4 }, { 43224, 10, -4 }, { 52292, 10, -4 }, { 51661, 10, -4 }, { 56198, 10, -4 }, { -45743, 10, -4 }, { -59456, 10, -4 }, { -46564, 10, -4 }, { -45084, 10, -4 }, { -48786, 10, -4 }, { -62393, 10, -4 }, { -23245, 10, -4 }, { -63934, 10, -4 }, { -51301, 10, -4 }, { -66561, 10, -4 }, { -6318, 10, -4 }, { -30074, 10, -4 }, { -33317, 10, -4 }, { -2742, 10, -4 }, { 21519, 10, -4 }, { 11912, 10, -4 }, { -989, 10, -3 }, { -12945, 10, -4 }, { -1097, 10, -4 }, { 39809, 10, -4 }, { 56017, 10, -4 }, { 54702, 10, -4 }, { 62797, 10, -4 } }, y { { -2026, 10, -3 }, { -26813, 10, -4 }, { 15203, 10, -4 }, { 4907, 10, -4 }, { -16708, 10, -4 }, { 727, 10, -4 }, { -3164, 10, -4 }, { -17065, 10, -4 }, { 4734, 10, -4 }, { 1269, 10, -3 }, { -20803, 10, -4 }, { -969, 10, -3 }, { 18681, 10, -4 }, { -21668, 10, -4 }, { -19155, 10, -4 }, { -10849, 10, -4 }, { 15111, 10, -4 }, { 18013, 10, -4 }, { -29919, 10, -4 }, { -29179, 10, -4 }, { 7533, 10, -4 }, { -4109, 10, -4 }, { 7648, 10, -4 }, { 22851, 10, -4 }, { 25754, 10, -4 }, { 28172, 10, -4 }, { 20069, 10, -4 }, { -3085, 10, -4 }, { 20978, 10, -4 }, { 9396, 10, -4 }, { 1234, 10, -4 }, { -4195, 10, -4 }, { -22227, 10, -4 }, { -23022, 10, -4 }, { 557, 10, -4 }, { -1868, 10, -4 }, { -13412, 10, -4 }, { 22896, 10, -4 }, { 2565, 10, -3 }, { 18306, 10, -4 }, { -3492, 10, -4 }, { 10994, 10, -4 }, { 16743, 10, -4 }, { -37833, 10, -4 }, { -36682, 10, -4 }, { 4178, 10, -4 }, { 24687, 10, -4 }, { 29949, 10, -4 }, { 34184, 10, -4 }, { 29255, 10, -4 }, { -12001, 10, -4 }, { 30711, 10, -4 }, { 10056, 10, -4 } }, z { { 3104, 10, -4 }, { -11687, 10, -4 }, { 24762, 10, -4 }, { -339, 10, -4 }, { 9101, 10, -4 }, { 15772, 10, -4 }, { 11102, 10, -4 }, { 9856, 10, -4 }, { -12019, 10, -4 }, { -465, 10, -4 }, { -916, 10, -4 }, { 758, 10, -3 }, { -14788, 10, -4 }, { -176, 10, -3 }, { 999, 10, -4 }, { 6806, 10, -4 }, { -12489, 10, -4 }, { 11437, 10, -4 }, { -7765, 10, -4 }, { -6715, 10, -4 }, { 3549, 10, -4 }, { -266, 10, -3 }, { 1557, 10, -3 }, { -12613, 10, -4 }, { 11312, 10, -4 }, { -713, 10, -4 }, { -1318, 10, -4 }, { -13736, 10, -4 }, { -12379, 10, -4 }, { -1859, 10, -3 }, { 20708, 10, -4 }, { 117, 10, -2 }, { 1091, 10, -4 }, { 18676, 10, -4 }, { -20803, 10, -4 }, { -10188, 10, -4 }, { 17391, 10, -4 }, { -5907, 10, -4 }, { -17977, 10, -4 }, { -22795, 10, -4 }, { 12066, 10, -4 }, { -21949, 10, -4 }, { 21008, 10, -4 }, { -13776, 10, -4 }, { -11856, 10, -4 }, { 2266, 10, -3 }, { -21963, 10, -4 }, { 20565, 10, -4 }, { -805, 10, -4 }, { 3399, 10, -4 }, { -18741, 10, -4 }, { -16111, 10, -4 }, { -2719, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013EAE9400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1128017, 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 { "10290309 65 18260271815957945051", "10498660 4 18408886256604952560", "10670039 82 18336550520853960766", "10759866 29 18186799145579203674", "10906281 52 18262800649904825325", "11014199 57 17476076199247833814", "11112241 14 17343476059595999961", "11595378 159 17240758475999730102", "12596602 18 16588310518029326986", "13402501 40 18411413990966437131", "13583140 156 17460042768709488722", "13617811 41 18410001135816384461", "13782708 43 13326275023330521573", "14251757 5 18265904733715737338", "14363568 33 17977118069199820017", "14840074 17 18041006141498788125", "14955137 171 18053118490671288275", "15001296 14 17829053456473321005", "15297060 5 18341062877640514272", "15575132 122 18187651335773237925", "15975801 100 17822016368230389372", "17492 54 18262783126305758981", "17852330 162 18264510515493575092", "20764821 26 18200008738431057546", "21623110 236 18337963302917008921", "21857420 4 15903720721475896790", "23536364 44 17630347263381671740", "23559900 14 18189892007168637467", "350125 39 18411702063224222850", "4098825 35 18338530724579875084", "469060 322 16805602637287119422", "6287921 2 18052548672474232013", "6371009 1 18195513818827350578" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59455, 10, -2 }, { 129, 10, -1 }, { 374, 10, -2 }, { 168, 10, -2 }, { 38, 10, -2 }, { 8, 10, -1 }, { -24, 10, -2 }, { -537, 10, -2 }, { 4, 10, 0 }, { -51, 10, -2 }, { 6, 10, -1 }, { 51, 10, -2 }, { -69, 10, -2 }, { 46, 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 { 1278054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3268, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 13, 61, 113, 109, 104, 55, 140, 71, 53, 121, 92, 69, 66, 51, 77, 128, 29, 58, 24, 57, 90, 19, 40, 26, 125, 143, 63, 118, 83, 34, 49, 139, 14, 84, 9, 97, 76, 27, 141, 35, 60, 80, 103, 79, 2, 21, 56, 73, 46, 65, 78, 87, 86, 111, 98, 54, 72, 89, 67, 132, 99, 88, 33, 39, 110, 114, 74, 102, 123, 108, 41, 25, 115, 120, 45, 93, 22, 10, 82, 85, 107, 38, 1, 64, 17, 7, 47, 15, 124, 75, 52, 28, 135, 48, 62, 91, 32, 101, 30, 6, 116, 122, 4, 31, 11, 129, 44, 43, 18, 12, 37, 94, 142, 100, 105, 138, 50, 5, 117, 126, 20, 70, 96, 23, 133, 134, 127, 42, 119, 68, 36, 136, 81, 8, 112, 16, 130, 131, 95, 59, 106, 137 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.2", "10 0.1", "11 0.09", "12 0.12", "14 0.54", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 0.1", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "37 0.37", "4 -0.84", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.55", "7 0.37", "8 0.3", "9 0.37" } }, { 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 { 74, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 10 17 18 24 25 26 rings", "6 11 12 15 16 19 20 rings", "6 21 22 27 28 29 30 rings", "7 1 6 12 15 21 22 23 rings" } } }, count { heavy-atom 30, 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 } } }