PC-Compounds ::= { { id { id cid 42611257 }, 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 }, element { cl, s, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 21, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 33, 5, 6, 8, 13, 22, 23, 18, 17, 38, 14, 20, 41, 14, 26, 12, 14, 19, 18, 20, 15, 34, 35, 27, 36, 37, 18, 22, 23, 22, 24, 21, 39, 40, 25, 26, 28, 28, 42, 29, 30, 43, 44, 45, 46, 47, 31, 48, 32, 49, 33, 50, 33, 51 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 62341, 10, -4 }, { 1148, 10, -4 }, { -25441, 10, -4 }, { -2824, 10, -3 }, { 1998, 10, -4 }, { 8653, 10, -4 }, { -43678, 10, -4 }, { -15483, 10, -4 }, { -20942, 10, -4 }, { 3144, 10, -4 }, { -10961, 10, -4 }, { -2503, 10, -3 }, { 5809, 10, -4 }, { -8745, 10, -4 }, { 2048, 10, -3 }, { -26955, 10, -4 }, { -18775, 10, -4 }, { -32317, 10, -4 }, { 317, 10, -4 }, { -30912, 10, -4 }, { 12883, 10, -4 }, { -23747, 10, -4 }, { -25192, 10, -4 }, { -17009, 10, -4 }, { 24882, 10, -4 }, { 13644, 10, -4 }, { 24439, 10, -4 }, { -2022, 10, -3 }, { 24967, 10, -4 }, { 36382, 10, -4 }, { 36549, 10, -4 }, { 47964, 10, -4 }, { 48048, 10, -4 }, { -581, 10, -4 }, { 3851, 10, -4 }, { 22533, 10, -4 }, { 26778, 10, -4 }, { -212, 10, -2 }, { -947, 10, -4 }, { -41282, 10, -4 }, { -22362, 10, -4 }, { -13265, 10, -4 }, { 2316, 10, -3 }, { 22812, 10, -4 }, { 18616, 10, -4 }, { 35038, 10, -4 }, { -18871, 10, -4 }, { 16334, 10, -4 }, { 36693, 10, -4 }, { 36487, 10, -4 }, { 56835, 10, -4 } }, y { { -4024, 10, -4 }, { -37525, 10, -4 }, { -8745, 10, -4 }, { 2483, 10, -4 }, { -49027, 10, -4 }, { -37162, 10, -4 }, { 13496, 10, -4 }, { -34004, 10, -4 }, { 36579, 10, -4 }, { 36944, 10, -4 }, { 21704, 10, -4 }, { 20103, 10, -4 }, { -23308, 10, -4 }, { 32051, 10, -4 }, { -23853, 10, -4 }, { -2839, 10, -4 }, { -24594, 10, -4 }, { 10731, 10, -4 }, { 15564, 10, -4 }, { 29389, 10, -4 }, { 20245, 10, -4 }, { -12012, 10, -4 }, { -6246, 10, -4 }, { -27999, 10, -4 }, { 14353, 10, -4 }, { 30665, 10, -4 }, { -11817, 10, -4 }, { -18826, 10, -4 }, { 924, 10, -4 }, { 22101, 10, -4 }, { -4759, 10, -4 }, { 16416, 10, -4 }, { 2989, 10, -4 }, { -2312, 10, -3 }, { -1439, 10, -3 }, { -33008, 10, -4 }, { -24229, 10, -4 }, { -3305, 10, -3 }, { 7727, 10, -4 }, { 31551, 10, -4 }, { 44072, 10, -4 }, { -37804, 10, -4 }, { 34518, 10, -4 }, { -2492, 10, -4 }, { -11403, 10, -4 }, { -12376, 10, -4 }, { -21483, 10, -4 }, { -5553, 10, -4 }, { 32665, 10, -4 }, { -15253, 10, -4 }, { 22584, 10, -4 } }, z { { -20936, 10, -4 }, { 10392, 10, -4 }, { 13714, 10, -4 }, { -32314, 10, -4 }, { 19197, 10, -4 }, { -2003, 10, -4 }, { -9942, 10, -4 }, { 7627, 10, -4 }, { 16923, 10, -4 }, { 16632, 10, -4 }, { 3588, 10, -4 }, { 2538, 10, -4 }, { 20014, 10, -4 }, { 1263, 10, -3 }, { 23943, 10, -4 }, { -9196, 10, -4 }, { -2594, 10, -4 }, { -5525, 10, -4 }, { -2096, 10, -4 }, { 10853, 10, -4 }, { 1703, 10, -4 }, { 811, 10, -4 }, { -22607, 10, -4 }, { -16006, 10, -4 }, { -3783, 10, -4 }, { 10846, 10, -4 }, { 32331, 10, -4 }, { -26012, 10, -4 }, { -7553, 10, -4 }, { -5312, 10, -4 }, { -12858, 10, -4 }, { -10614, 10, -4 }, { -14388, 10, -4 }, { 289, 10, -2 }, { 13995, 10, -4 }, { 29611, 10, -4 }, { 1498, 10, -3 }, { 16129, 10, -4 }, { -9466, 10, -4 }, { 13029, 10, -4 }, { 23552, 10, -4 }, { -18828, 10, -4 }, { 14421, 10, -4 }, { 26834, 10, -4 }, { 41591, 10, -4 }, { 35002, 10, -4 }, { -36455, 10, -4 }, { -6313, 10, -4 }, { -2789, 10, -4 }, { -15696, 10, -4 }, { -11811, 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 "028A323900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 796632, 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 { 61027, 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 { "10190108 129 18117555348928513887", "10764073 3 18053132737457649211", "107951 10 18335993003791504447", "11513181 2 17053544476319651958", "12156800 1 17128707147065365190", "12202916 173 16757148452551745227", "12553582 1 18058730337367727012", "12712778 12 17901919136434986912", "12788726 201 18201156546671087257", "13615921 28 17620140668233635118", "14114206 34 18410847785169836828", "14279260 333 18339091402522659374", "14659021 117 18272083955031232148", "15274700 242 18261404317276032784", "15322534 239 18339656533670373342", "17974551 9 17337343082483102907", "19311894 1 18341339941701675334", "19319366 153 18335989687638933929", "19930381 70 17048232074257630935", "21315764 21 17391316690513582045", "23428019 142 18334301985347711438", "23559900 14 17846488262089697120", "25019877 29 13912620350175085737", "25265897 201 16843857919530005651", "3383291 50 18202849850807868695", "3411729 13 17409396995982906617", "469060 322 16226909893517137411", "474144 1 18119238463672204105", "50677037 204 17758097217622868386", "6287921 2 17261866659511353491", "70251023 43 17410203332620396047" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63775, 10, -2 }, { 795, 10, -2 }, { 581, 10, -2 }, { 279, 10, -2 }, { 106, 10, -1 }, { 236, 10, -2 }, { -22, 10, -2 }, { -232, 10, -2 }, { 598, 10, -2 }, { -237, 10, -2 }, { -407, 10, -2 }, { 31, 10, -2 }, { 171, 10, -2 }, { -157, 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 { 1384152, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3552, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 116, 26, 46, 122, 88, 91, 33, 70, 121, 97, 14, 31, 104, 89, 99, 115, 30, 45, 74, 59, 85, 42, 112, 107, 114, 66, 108, 18, 81, 7, 118, 72, 100, 111, 92, 12, 93, 110, 8, 39, 16, 15, 75, 82, 58, 76, 28, 10, 53, 17, 37, 96, 38, 103, 4, 35, 69, 6, 113, 86, 27, 77, 43, 57, 36, 32, 119, 34, 102, 23, 68, 94, 67, 95, 13, 101, 83, 49, 51, 2, 54, 40, 109, 71, 47, 62, 5, 98, 11, 60, 9, 3, 80, 87, 90, 48, 25, 24, 61, 63, 84, 106, 78, 65, 73, 117, 105, 50, 64, 44, 79, 41, 22, 52, 29, 20, 55, 21, 19, 56, 120 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 -0.57", "12 -0.09", "13 0.11", "14 0.11", "16 0.09", "17 0.2", "18 0.57", "19 -0.15", "2 1.33", "20 -0.3", "22 0.19", "23 0.19", "24 -0.15", "26 0.16", "28 -0.15", "29 -0.15", "3 -0.19", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.18", "38 0.42", "39 0.15", "4 -0.19", "40 0.15", "41 0.27", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "6 -0.65", "7 -0.57", "8 -0.76", "9 0.03" } }, { 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 { 7, 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 { "12", "1 10 acceptor", "1 27 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "5 9 11 12 14 20 rings", "6 10 11 14 19 21 26 rings", "6 16 17 22 23 24 28 rings", "6 25 29 30 31 32 33 rings" } } }, count { heavy-atom 33, 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 } } }