PC-Compounds ::= { { id { id cid 70413802 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23 }, aid2 { 8, 15, 15, 20, 43, 20, 6, 7, 24, 25, 8, 26, 27, 10, 28, 29, 30, 31, 12, 15, 16, 32, 33, 34, 13, 14, 17, 13, 20, 35, 18, 19, 17, 36, 37, 21, 38, 22, 39, 23, 40, 23, 41, 42 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 25544, 10, -4 }, { 20541, 10, -4 }, { -1108, 10, -3 }, { 10381, 10, -4 }, { 62311, 10, -4 }, { 47234, 10, -4 }, { 70046, 10, -4 }, { 39446, 10, -4 }, { 2977, 10, -4 }, { 85054, 10, -4 }, { -23576, 10, -4 }, { -5665, 10, -4 }, { -18941, 10, -4 }, { -37346, 10, -4 }, { 17161, 10, -4 }, { -1656, 10, -4 }, { -14933, 10, -4 }, { -47103, 10, -4 }, { -40865, 10, -4 }, { -1115, 10, -4 }, { -60379, 10, -4 }, { -54139, 10, -4 }, { -63897, 10, -4 }, { 65267, 10, -4 }, { 64915, 10, -4 }, { 44465, 10, -4 }, { 44211, 10, -4 }, { 67675, 10, -4 }, { 67002, 10, -4 }, { 41889, 10, -4 }, { 41987, 10, -4 }, { 90389, 10, -4 }, { 88489, 10, -4 }, { 87789, 10, -4 }, { -25769, 10, -4 }, { 4954, 10, -4 }, { -18386, 10, -4 }, { -44531, 10, -4 }, { -33384, 10, -4 }, { -67976, 10, -4 }, { -56881, 10, -4 }, { -74233, 10, -4 }, { -7936, 10, -4 } }, y { { 98, 10, -3 }, { -18546, 10, -4 }, { -34676, 10, -4 }, { -27838, 10, -4 }, { 786, 10, -3 }, { 9843, 10, -4 }, { 1953, 10, -3 }, { -1534, 10, -4 }, { -4586, 10, -4 }, { 17757, 10, -4 }, { 3052, 10, -4 }, { -12804, 10, -4 }, { -8986, 10, -4 }, { 7017, 10, -4 }, { -8363, 10, -4 }, { 7454, 10, -4 }, { 11272, 10, -4 }, { 3241, 10, -4 }, { 14614, 10, -4 }, { -25445, 10, -4 }, { 7062, 10, -4 }, { 18435, 10, -4 }, { 1466, 10, -3 }, { -1501, 10, -4 }, { 6919, 10, -4 }, { 10615, 10, -4 }, { 19342, 10, -4 }, { 20372, 10, -4 }, { 28928, 10, -4 }, { -218, 10, -3 }, { -11037, 10, -4 }, { 26206, 10, -4 }, { 8593, 10, -4 }, { 17224, 10, -4 }, { -15223, 10, -4 }, { 13943, 10, -4 }, { 20685, 10, -4 }, { -2681, 10, -4 }, { 17642, 10, -4 }, { 4123, 10, -4 }, { 24351, 10, -4 }, { 17635, 10, -4 }, { -43151, 10, -4 } }, z { { 2779, 10, -4 }, { 13899, 10, -4 }, { -7778, 10, -4 }, { -10838, 10, -4 }, { -762, 10, -4 }, { -2159, 10, -4 }, { -6891, 10, -4 }, { 4292, 10, -4 }, { 5828, 10, -4 }, { -522, 10, -3 }, { 1977, 10, -4 }, { -1404, 10, -4 }, { -3331, 10, -4 }, { -29, 10, -4 }, { 8067, 10, -4 }, { 11136, 10, -4 }, { 921, 10, -3 }, { 9197, 10, -4 }, { -11184, 10, -4 }, { -7052, 10, -4 }, { 7268, 10, -4 }, { -13115, 10, -4 }, { -3889, 10, -4 }, { -5654, 10, -4 }, { 9852, 10, -4 }, { -12748, 10, -4 }, { 2428, 10, -4 }, { -1756, 10, -3 }, { -2138, 10, -4 }, { 14961, 10, -4 }, { -551, 10, -4 }, { -9685, 10, -4 }, { -10125, 10, -4 }, { 5366, 10, -4 }, { -9067, 10, -4 }, { 16826, 10, -4 }, { 13421, 10, -4 }, { 17948, 10, -4 }, { -18474, 10, -4 }, { 14451, 10, -4 }, { -21801, 10, -4 }, { -5392, 10, -4 }, { -1159, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04326DEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 644153, 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 { 35582, 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 { "10 15 17749391472492793024", "10369192 42 18410012134984367677", "10411042 1 17620472845516547007", "10674148 151 15554452876973418842", "10906281 52 18269843025842960321", "11796584 16 12463562972475635261", "11823591 26 18411129243267020106", "12236239 1 18333447656016961170", "12293681 160 17989207044880681602", "12895836 83 18411415146270519488", "12895837 130 18117002289725463268", "13257819 101 18041268873190168341", "13540713 4 17415266515246923554", "13668630 136 12607410988275019604", "13685833 64 10807935964436572440", "13911987 19 18342731897831880029", "14257110 125 18409168818356108016", "14790565 3 18202006499625264353", "15064981 194 18196672893536594584", "15183329 4 15985108492119329220", "1577012 14 18261386789651608570", "15849732 13 18186524319465146204", "15961568 22 17968096378536083613", "18006028 8 8502655891832215240", "19427546 20 18267866266834070918", "20505436 4 18187359957214216970", "21365058 27 17917715708232729391", "21756936 100 17968375757900458722", "21781055 127 17560527184212826130", "22224240 67 15864070996543269040", "23559900 14 17774719879123741376", "2838139 119 18259979401208531268", "293599 30 18412824694217562160", "3472631 163 18410296951946670860", "5486654 2 18201718453237138401", "57527585 21 18048847764213470565", "59682541 52 17846509085071232900", "6327066 14 18409163311907387188", "6669772 16 18202008694306008526", "6898599 12 18127129908524257132" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 1806, 10, -2 }, { 268, 10, -2 }, { 114, 10, -2 }, { 2622, 10, -2 }, { 23, 10, -1 }, { 0, 10, 0 }, { -1853, 10, -2 }, { 362, 10, -2 }, { 61, 10, -2 }, { 113, 10, -2 }, { -63, 10, -2 }, { 5, 10, -2 }, { -26, 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 { 951517, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2518, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 73, 63, 36, 117, 93, 7, 102, 53, 79, 97, 9, 88, 85, 31, 82, 122, 121, 47, 46, 37, 55, 77, 17, 18, 114, 83, 91, 119, 124, 24, 40, 72, 62, 103, 96, 95, 115, 6, 110, 8, 39, 106, 75, 107, 71, 65, 12, 123, 87, 48, 29, 22, 4, 11, 35, 70, 51, 111, 84, 74, 86, 68, 118, 59, 80, 56, 14, 101, 49, 67, 104, 57, 120, 52, 108, 42, 78, 20, 43, 41, 33, 60, 19, 45, 27, 90, 66, 58, 64, 89, 69, 10, 26, 13, 98, 112, 61, 5, 21, 38, 92, 15, 76, 109, 54, 100, 34, 116, 28, 3, 81, 99, 2, 105, 50, 113, 16, 32, 94, 25, 23, 44, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.43", "12 0.09", "13 -0.15", "15 0.63", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.63", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.65", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "8 0.28", "9 0.09" } }, { 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 { 8, 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 { "7", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "6 14 18 19 21 22 23 rings", "6 9 11 12 13 16 17 rings" } } }, count { heavy-atom 23, 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 1 } } }