PC-Compounds ::= { { id { id cid 22585802 }, 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 }, element { cl, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 14, 8, 10, 18, 20, 19, 8, 11, 9, 19, 32, 8, 12, 13, 14, 15, 11, 16, 17, 14, 29, 15, 30, 31, 21, 33, 22, 34, 19, 35, 36, 24, 25, 22, 37, 38, 24, 26, 28, 39, 27, 40, 27, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, 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, 45 }, conformers { { x { { 2665, 10, -4 }, { 52059, 10, -4 }, { -47362, 10, -4 }, { -22555, 10, -4 }, { 46854, 10, -4 }, { -14118, 10, -4 }, { 27152, 10, -4 }, { 41359, 10, -4 }, { -305, 10, -4 }, { 65439, 10, -4 }, { 60664, 10, -4 }, { 22156, 10, -4 }, { 18419, 10, -4 }, { 8428, 10, -4 }, { 4691, 10, -4 }, { 79174, 10, -4 }, { 69985, 10, -4 }, { -37905, 10, -4 }, { -24068, 10, -4 }, { -59937, 10, -4 }, { 88185, 10, -4 }, { 83673, 10, -4 }, { -80299, 10, -4 }, { -67541, 10, -4 }, { -65087, 10, -4 }, { -85449, 10, -4 }, { -77843, 10, -4 }, { -88434, 10, -4 }, { 28518, 10, -4 }, { 2209, 10, -3 }, { -1319, 10, -4 }, { -17181, 10, -4 }, { 8277, 10, -3 }, { 66569, 10, -4 }, { -38326, 10, -4 }, { -39386, 10, -4 }, { 98861, 10, -4 }, { 9083, 10, -3 }, { -63471, 10, -4 }, { -59585, 10, -4 }, { -95387, 10, -4 }, { -81883, 10, -4 }, { -94424, 10, -4 }, { -82039, 10, -4 }, { -95167, 10, -4 } }, y { { -34091, 10, -4 }, { -13882, 10, -4 }, { 3229, 10, -4 }, { 11244, 10, -4 }, { 11271, 10, -4 }, { -9889, 10, -4 }, { -3056, 10, -4 }, { -575, 10, -4 }, { -7838, 10, -4 }, { -3105, 10, -4 }, { 9984, 10, -4 }, { -15785, 10, -4 }, { 7282, 10, -4 }, { -18177, 10, -4 }, { 4891, 10, -4 }, { -6024, 10, -4 }, { 20506, 10, -4 }, { -6705, 10, -4 }, { -587, 10, -4 }, { 2016, 10, -4 }, { 4572, 10, -4 }, { 17673, 10, -4 }, { 12183, 10, -4 }, { 13416, 10, -4 }, { -10617, 10, -4 }, { -45, 10, -3 }, { -11851, 10, -4 }, { 24368, 10, -4 }, { -24084, 10, -4 }, { 17276, 10, -4 }, { 1345, 10, -3 }, { -19362, 10, -4 }, { -16228, 10, -4 }, { 30777, 10, -4 }, { -14872, 10, -4 }, { -10574, 10, -4 }, { 253, 10, -3 }, { 25786, 10, -4 }, { 23233, 10, -4 }, { -19739, 10, -4 }, { -1545, 10, -4 }, { -21689, 10, -4 }, { 26969, 10, -4 }, { 3289, 10, -3 }, { 22778, 10, -4 } }, z { { -5093, 10, -4 }, { 872, 10, -4 }, { 8739, 10, -4 }, { 8568, 10, -4 }, { -1469, 10, -4 }, { 2468, 10, -4 }, { 519, 10, -4 }, { -14, 10, -3 }, { 1769, 10, -4 }, { -577, 10, -4 }, { -1735, 10, -4 }, { -2237, 10, -4 }, { 3898, 10, -4 }, { -161, 10, -3 }, { 4522, 10, -4 }, { -683, 10, -4 }, { -3043, 10, -4 }, { 5356, 10, -4 }, { 5675, 10, -4 }, { 3324, 10, -4 }, { -1989, 10, -4 }, { -3156, 10, -4 }, { -4783, 10, -4 }, { 723, 10, -4 }, { 419, 10, -4 }, { -7687, 10, -4 }, { -5088, 10, -4 }, { -7563, 10, -4 }, { -5182, 10, -4 }, { 6113, 10, -4 }, { 7213, 10, -4 }, { 352, 10, -4 }, { 223, 10, -4 }, { -3962, 10, -4 }, { 12648, 10, -4 }, { -481, 10, -3 }, { -2094, 10, -4 }, { -4164, 10, -4 }, { 3024, 10, -4 }, { 2534, 10, -4 }, { -11948, 10, -4 }, { -7293, 10, -4 }, { 122, 10, -3 }, { -10102, 10, -4 }, { -16055, 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 "0158A1CA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 849392, 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 { 4068, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18051696546762449897", "10625338 86 16588016910017990589", "10835480 77 18408604726473908603", "10904742 90 18412261744201422094", "11135609 127 18268992154679262468", "11315181 36 18273498966914913585", "11409948 35 16371276716229059354", "11719270 70 18272083864425994963", "12522641 33 17847066566745939478", "12664476 115 18040432205762770132", "12838862 33 18342727525354543920", "13248334 5 18122627141525741831", "13553643 46 16950561099358657820", "13673619 4 11815896747645914315", "13685833 64 9655577404812744922", "14118638 360 16271936964938504311", "14251764 18 18202569483979835600", "14251764 46 18334858320328491803", "14344974 52 17060052705747560496", "1454969 45 18341895181808524433", "14617042 71 14418713518996511230", "15131766 46 16953677262121027548", "15152005 1 15694026168459680551", "15247644 1 15410898448950531260", "15439362 3 18053939834405733512", "15461852 350 18202282537484068527", "15840311 113 18259988193713110636", "15849732 13 18334297595484537342", "16120349 18 18409165545928742564", "16989713 51 17702934985698066207", "1754911 235 18342176661090927533", "1818759 1 8862947190885623816", "18335252 114 18342738520729524624", "18681886 176 18272082833838708891", "20982279 24 10951501469360187356", "21095086 128 12535345692727343949", "21150785 3 17132117948114491829", "21267235 1 9007062361818267346", "21403212 168 18334293167716497026", "21792934 111 18341323436933440144", "22224240 67 18113336418483093946", "23576562 1 18127972112186371573", "246663 6 12463572885059356109", "24771293 8 18342185440162861937", "249057 3 15985099747418130420", "335352 9 18342463660434544412", "3633792 109 18340774762786490218", "395649 100 18261953063884336979", "4073 2 18260270746595315387", "4093350 32 16081359731483013440", "4325135 7 18201720656265145935", "437795 83 18340200787937785773", "4625314 4 18410012151937097142", "54039377 194 9943807793886197611", "6009941 240 17385730226446316186", "636775 72 18114462272105808237", "636775 8 16773790442867395471", "67123 10 18409448103052322595", "99344 41 18409449193462722311" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56025, 10, -2 }, { 3231, 10, -2 }, { 23, 10, -1 }, { 77, 10, -2 }, { 1843, 10, -2 }, { 75, 10, -2 }, { 0, 10, 0 }, { -1677, 10, -2 }, { -65, 10, -1 }, { 18, 10, -2 }, { -49, 10, -2 }, { 59, 10, -2 }, { -4, 10, -2 }, { 12, 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 { 1210012, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3087, 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 { 2, 19, 184, 118, 104, 160, 35, 178, 46, 11, 123, 76, 51, 144, 172, 186, 52, 40, 45, 65, 138, 147, 170, 1, 34, 143, 57, 13, 48, 223, 193, 4, 122, 134, 203, 110, 201, 114, 69, 161, 108, 30, 127, 199, 18, 38, 129, 67, 75, 66, 229, 171, 149, 197, 59, 115, 60, 207, 93, 131, 14, 206, 100, 58, 165, 6, 79, 175, 33, 169, 91, 3, 56, 145, 224, 36, 128, 183, 92, 166, 12, 195, 86, 135, 124, 97, 151, 94, 44, 140, 214, 7, 62, 187, 202, 106, 55, 68, 196, 221, 167, 16, 39, 64, 136, 162, 70, 208, 205, 15, 83, 63, 164, 216, 43, 21, 116, 10, 121, 47, 227, 72, 80, 49, 210, 99, 150, 213, 23, 74, 189, 77, 20, 188, 163, 71, 133, 219, 120, 90, 113, 117, 125, 96, 222, 41, 50, 27, 228, 177, 85, 111, 173, 156, 103, 191, 204, 154, 26, 81, 152, 159, 211, 180, 5, 185, 25, 9, 226, 179, 54, 190, 119, 89, 192, 32, 82, 28, 153, 194, 146, 132, 168, 37, 24, 42, 130, 225, 209, 217, 73, 31, 17, 181, 142, 84, 212, 107, 112, 78, 22, 158, 95, 53, 61, 137, 105, 87, 29, 8, 198, 109, 126, 141, 101, 176, 182, 200, 148, 98, 215, 174, 88, 220, 155, 139, 218, 102, 157 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 0.04", "11 0.23", "12 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.34", "19 0.57", "2 -0.08", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.55", "7 0.05", "8 0.33", "9 0.12" } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 2 5 8 10 11 rings", "6 10 11 16 17 21 22 rings", "6 20 23 24 25 26 27 rings", "6 7 9 12 13 14 15 rings" } } }, count { heavy-atom 28, 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 } } }