PC-Compounds ::= { { id { id cid 10740687 }, 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 }, element { o, o, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 8, 18, 9, 4, 5, 10, 6, 9, 7, 8, 7, 12, 33, 13, 11, 14, 34, 15, 16, 35, 36, 37, 14, 38, 39, 17, 19, 20, 40, 23, 24, 22, 41, 42, 21, 43, 21, 44, 45, 25, 26, 27, 46, 28, 47, 30, 48, 31, 49, 29, 50, 29, 51, 52, 32, 53, 32, 54, 55 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 33848, 10, -4 }, { -25989, 10, -4 }, { -116, 10, -4 }, { -10159, 10, -4 }, { 11219, 10, -4 }, { -5351, 10, -4 }, { 8093, 10, -4 }, { 22791, 10, -4 }, { -23311, 10, -4 }, { -557, 10, -4 }, { -3521, 10, -3 }, { -12758, 10, -4 }, { 22392, 10, -4 }, { 10368, 10, -4 }, { -42394, 10, -4 }, { -38431, 10, -4 }, { -38967, 10, -4 }, { 41979, 10, -4 }, { -53412, 10, -4 }, { -49449, 10, -4 }, { -56938, 10, -4 }, { 56315, 10, -4 }, { -44464, 10, -4 }, { -30187, 10, -4 }, { 61672, 10, -4 }, { 64116, 10, -4 }, { -41166, 10, -4 }, { -26888, 10, -4 }, { -32377, 10, -4 }, { 75001, 10, -4 }, { 77444, 10, -4 }, { 82886, 10, -4 }, { 14815, 10, -4 }, { -9703, 10, -4 }, { -15561, 10, -4 }, { -21287, 10, -4 }, { -6233, 10, -4 }, { 31069, 10, -4 }, { 10462, 10, -4 }, { -32891, 10, -4 }, { 38882, 10, -4 }, { 41046, 10, -4 }, { -59373, 10, -4 }, { -52243, 10, -4 }, { -65526, 10, -4 }, { -51321, 10, -4 }, { -25812, 10, -4 }, { 55614, 10, -4 }, { 59972, 10, -4 }, { -45433, 10, -4 }, { -20035, 10, -4 }, { -29803, 10, -4 }, { 79237, 10, -4 }, { 83583, 10, -4 }, { 93262, 10, -4 } }, y { { -22, 10, -2 }, { 629, 10, -4 }, { -2174, 10, -4 }, { 6997, 10, -4 }, { 1918, 10, -4 }, { 16882, 10, -4 }, { 13704, 10, -4 }, { -642, 10, -3 }, { 6115, 10, -4 }, { -13788, 10, -4 }, { 11763, 10, -4 }, { 28702, 10, -4 }, { -17629, 10, -4 }, { -21542, 10, -4 }, { 4005, 10, -4 }, { 24871, 10, -4 }, { -9795, 10, -4 }, { 6218, 10, -4 }, { 9647, 10, -4 }, { 30514, 10, -4 }, { 22901, 10, -4 }, { 4472, 10, -4 }, { -20035, 10, -4 }, { -12772, 10, -4 }, { 12543, 10, -4 }, { -5198, 10, -4 }, { -33311, 10, -4 }, { -26047, 10, -4 }, { -36317, 10, -4 }, { 10923, 10, -4 }, { -6818, 10, -4 }, { 1243, 10, -4 }, { 19379, 10, -4 }, { -16501, 10, -4 }, { 35367, 10, -4 }, { 25988, 10, -4 }, { 34691, 10, -4 }, { -24083, 10, -4 }, { -30677, 10, -4 }, { 30765, 10, -4 }, { 16649, 10, -4 }, { 4109, 10, -4 }, { 3866, 10, -4 }, { 40808, 10, -4 }, { 27289, 10, -4 }, { -1786, 10, -3 }, { -4884, 10, -4 }, { 20101, 10, -4 }, { -11546, 10, -4 }, { -41307, 10, -4 }, { -28387, 10, -4 }, { -46652, 10, -4 }, { 17196, 10, -4 }, { -14361, 10, -4 }, { -22, 10, -4 } }, z { { 4239, 10, -4 }, { -23182, 10, -4 }, { -8769, 10, -4 }, { -6654, 10, -4 }, { -1748, 10, -4 }, { 1639, 10, -4 }, { 4736, 10, -4 }, { -2733, 10, -4 }, { -12304, 10, -4 }, { -16492, 10, -4 }, { -519, 10, -3 }, { 6507, 10, -4 }, { -10189, 10, -4 }, { -17342, 10, -4 }, { 3599, 10, -4 }, { -7914, 10, -4 }, { 6436, 10, -4 }, { -3741, 10, -4 }, { 1003, 10, -3 }, { -1483, 10, -4 }, { 749, 10, -3 }, { 331, 10, -4 }, { -125, 10, -3 }, { 16836, 10, -4 }, { 10305, 10, -4 }, { -591, 10, -3 }, { 1478, 10, -4 }, { 19563, 10, -4 }, { 11884, 10, -4 }, { 14087, 10, -4 }, { -2128, 10, -4 }, { 787, 10, -3 }, { 11033, 10, -4 }, { -21578, 10, -4 }, { -1671, 10, -4 }, { 12761, 10, -4 }, { 12995, 10, -4 }, { -11061, 10, -4 }, { -23162, 10, -4 }, { -15157, 10, -4 }, { -2308, 10, -4 }, { -14495, 10, -4 }, { 17054, 10, -4 }, { -3524, 10, -4 }, { 12483, 10, -4 }, { -9403, 10, -4 }, { 2291, 10, -3 }, { 15229, 10, -4 }, { -13694, 10, -4 }, { -4505, 10, -4 }, { 27657, 10, -4 }, { 14003, 10, -4 }, { 21877, 10, -4 }, { -6963, 10, -4 }, { 10817, 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 "00A3E3CF00000039" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1100928, 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 { 40697, 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 18044370518103532885", "10675989 125 17545600055081996613", "11135926 11 18114453471137127858", "12202916 173 18338799047919644135", "12422481 6 18341336686332236260", "12616971 3 16805332101792526212", "140371 6 18270132218407130545", "14659021 117 18336825403046036859", "14725015 67 18193561288615377555", "14844126 61 18261398901138208667", "14856354 85 18333736835653337135", "14955137 171 18342178916555685320", "15021287 119 16370448856138201564", "15183329 4 16298381388445109826", "15348495 7 18410574033066498488", "17093844 174 18060131050899110464", "17349148 13 13984670234883230092", "17913733 40 17918000477449531014", "17980427 23 17240777202199819550", "21033648 29 18059841896958815952", "23081809 10 13326859920671793780", "23522609 53 17241633696425987972", "23559900 14 18192450583790794094", "249057 3 17894348874028694381", "3383291 50 18187657937840086131", "397830 11 18268988851516557272", "4073 2 18408888426022320986", "4403749 210 18271517693562911190", "4616759 239 18202278091760161048", "484985 159 16443637908203261411", "5364581 5 18265335178087232440", "6086070 43 16486676031429759754", "68570916 9 18113902719360195852", "9953998 17 18187082858328729784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64183, 10, -2 }, { 1848, 10, -2 }, { 346, 10, -2 }, { 155, 10, -2 }, { 4198, 10, -2 }, { 126, 10, -2 }, { 14, 10, -2 }, { -408, 10, -2 }, { -607, 10, -2 }, { -69, 10, -1 }, { -73, 10, -2 }, { -47, 10, -2 }, { 65, 10, -2 }, { 21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1439272, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3383, 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 { 57, 122, 133, 111, 103, 120, 136, 60, 146, 59, 81, 147, 62, 30, 78, 79, 119, 102, 104, 80, 126, 121, 112, 85, 93, 90, 139, 76, 137, 72, 63, 144, 116, 44, 101, 128, 39, 17, 55, 21, 129, 118, 23, 82, 124, 117, 125, 115, 43, 142, 36, 123, 91, 13, 3, 65, 96, 49, 135, 28, 68, 95, 15, 84, 56, 46, 64, 131, 70, 45, 109, 88, 33, 92, 83, 138, 97, 141, 71, 86, 113, 22, 34, 42, 132, 31, 61, 114, 5, 52, 143, 25, 67, 108, 40, 50, 110, 32, 10, 48, 75, 130, 4, 145, 66, 41, 105, 53, 47, 12, 58, 38, 134, 99, 9, 74, 2, 14, 127, 26, 37, 107, 27, 77, 87, 98, 7, 94, 51, 140, 11, 24, 20, 73, 69, 29, 89, 54, 6, 106, 16, 1, 100, 18, 35, 19, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.36", "10 -0.18", "11 0.09", "12 0.18", "13 -0.15", "14 -0.15", "16 -0.15", "18 0.42", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.33", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.24", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.2", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.18", "7 -0.15", "8 0.12", "9 0.57" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 cation", "5 3 4 5 6 7 rings", "6 11 15 16 19 20 21 rings", "6 17 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings", "6 3 5 8 10 13 14 rings" } } }, count { heavy-atom 32, 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 } } }