PC-Compounds ::= { { id { id cid 70537957 }, 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, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33 }, aid2 { 15, 18, 20, 23, 27, 57, 28, 58, 33, 61, 11, 12, 15, 13, 17, 44, 19, 26, 47, 29, 32, 54, 13, 34, 35, 18, 36, 37, 38, 39, 16, 17, 20, 40, 41, 19, 23, 24, 42, 43, 25, 21, 22, 27, 23, 28, 25, 45, 46, 29, 48, 49, 30, 31, 50, 51, 31, 52, 53, 33, 55, 56, 59, 60 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -68592, 10, -4 }, { -24816, 10, -4 }, { 28513, 10, -4 }, { -24383, 10, -4 }, { 30666, 10, -4 }, { 91439, 10, -4 }, { -57848, 10, -4 }, { -27488, 10, -4 }, { 28563, 10, -4 }, { 56324, 10, -4 }, { -49944, 10, -4 }, { -72192, 10, -4 }, { -35106, 10, -4 }, { -5773, 10, -4 }, { -56501, 10, -4 }, { 8165, 10, -4 }, { -13358, 10, -4 }, { -776, 10, -2 }, { 14518, 10, -4 }, { -12606, 10, -4 }, { -4482, 10, -4 }, { 9457, 10, -4 }, { 16288, 10, -4 }, { -6986, 10, -4 }, { 6921, 10, -4 }, { 34919, 10, -4 }, { -10835, 10, -4 }, { 17041, 10, -4 }, { 50065, 10, -4 }, { -3238, 10, -4 }, { 10669, 10, -4 }, { 70894, 10, -4 }, { 77308, 10, -4 }, { -51782, 10, -4 }, { -52848, 10, -4 }, { -75678, 10, -4 }, { -75213, 10, -4 }, { -33077, 10, -4 }, { -32376, 10, -4 }, { -48179, 10, -4 }, { -55174, 10, -4 }, { -87716, 10, -4 }, { -77517, 10, -4 }, { -32319, 10, -4 }, { -12313, 10, -4 }, { 11265, 10, -4 }, { 34274, 10, -4 }, { 32162, 10, -4 }, { 3185, 10, -3 }, { 53266, 10, -4 }, { 52954, 10, -4 }, { -8096, 10, -4 }, { 16487, 10, -4 }, { 53481, 10, -4 }, { 74152, 10, -4 }, { 74564, 10, -4 }, { -28772, 10, -4 }, { 34157, 10, -4 }, { 74543, 10, -4 }, { 74348, 10, -4 }, { 95279, 10, -4 } }, y { { 41908, 10, -4 }, { -20715, 10, -4 }, { -17944, 10, -4 }, { -46218, 10, -4 }, { -43352, 10, -4 }, { 43268, 10, -4 }, { 25895, 10, -4 }, { 5004, 10, -4 }, { 7912, 10, -4 }, { 32102, 10, -4 }, { 13716, 10, -4 }, { 23332, 10, -4 }, { 17068, 10, -4 }, { -686, 10, -3 }, { 34327, 10, -4 }, { -6136, 10, -4 }, { 4892, 10, -4 }, { 3694, 10, -3 }, { 6338, 10, -4 }, { -19956, 10, -4 }, { -32274, 10, -4 }, { -31549, 10, -4 }, { -18454, 10, -4 }, { 17302, 10, -4 }, { 18024, 10, -4 }, { 207, 10, -2 }, { -44748, 10, -4 }, { -433, 10, -2 }, { 19095, 10, -4 }, { -56433, 10, -4 }, { -5571, 10, -3 }, { 31027, 10, -4 }, { 44799, 10, -4 }, { 7637, 10, -4 }, { 756, 10, -3 }, { 20171, 10, -4 }, { 15855, 10, -4 }, { 231, 10, -2 }, { 22891, 10, -4 }, { 41367, 10, -4 }, { 28561, 10, -4 }, { 36434, 10, -4 }, { 43942, 10, -4 }, { -3891, 10, -4 }, { 26747, 10, -4 }, { 2797, 10, -3 }, { -429, 10, -4 }, { 26198, 10, -4 }, { 26617, 10, -4 }, { 13165, 10, -4 }, { 13534, 10, -4 }, { -66155, 10, -4 }, { -64877, 10, -4 }, { 3728, 10, -3 }, { 25926, 10, -4 }, { 25022, 10, -4 }, { -37596, 10, -4 }, { -34318, 10, -4 }, { 50074, 10, -4 }, { 50881, 10, -4 }, { 52195, 10, -4 } }, z { { -9375, 10, -4 }, { 973, 10, -4 }, { -818, 10, -4 }, { 19, 10, -3 }, { -1699, 10, -4 }, { 54, 10, -4 }, { 4076, 10, -4 }, { 19, 10, -2 }, { 9, 10, -4 }, { 49, 10, -4 }, { 3324, 10, -4 }, { 454, 10, -3 }, { 2553, 10, -4 }, { 749, 10, -4 }, { -7758, 10, -4 }, { 277, 10, -4 }, { 1393, 10, -4 }, { 633, 10, -4 }, { 447, 10, -4 }, { 576, 10, -4 }, { -96, 10, -4 }, { -57, 10, -3 }, { -4, 10, -2 }, { 1558, 10, -4 }, { 1084, 10, -4 }, { 197, 10, -4 }, { -261, 10, -4 }, { -1211, 10, -4 }, { -65, 10, -4 }, { -899, 10, -4 }, { -1374, 10, -4 }, { -311, 10, -4 }, { 254, 10, -4 }, { 12279, 10, -4 }, { -5301, 10, -4 }, { 14414, 10, -4 }, { -2904, 10, -4 }, { -6369, 10, -4 }, { 11446, 10, -4 }, { -6767, 10, -4 }, { -16993, 10, -4 }, { -3488, 10, -4 }, { 9064, 10, -4 }, { 1731, 10, -4 }, { 2033, 10, -4 }, { 1224, 10, -4 }, { -523, 10, -4 }, { 9291, 10, -4 }, { -8524, 10, -4 }, { 8599, 10, -4 }, { -9073, 10, -4 }, { -1029, 10, -4 }, { -1869, 10, -4 }, { 8361, 10, -4 }, { -9461, 10, -4 }, { 811, 10, -3 }, { 665, 10, -4 }, { -155, 10, -3 }, { 9445, 10, -4 }, { -8359, 10, -4 }, { 417, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043452E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1090737, 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 { 91393, 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 { "10190206 1 18269543009534429701", "10411042 1 17329992391779956603", "10675989 125 18267026042054848209", "1100329 8 18339925905434940386", "11135609 127 18194394503707194861", "11136131 41 18333728009876144707", "13008946 119 18271809063680549296", "13140716 1 18410294679197197850", "13248334 5 18122626050344098162", "138480 1 17834679292374095786", "14400156 413 18122052110414834029", "14790565 3 18410577331094693423", "14937079 2 18266742386173176290", "15152005 290 18410574019770516420", "15230672 131 18410292554480213280", "15400415 2 18411138051818261040", "15420108 30 18335132137758276336", "15439362 3 18410856525834069236", "15483637 11 18410014296376907427", "15890870 6 18411699898039395065", "15927050 60 18413107273143994439", "16087824 20 18050568740666679095", "17492 89 16537639160283191879", "19319366 153 18270956848033104661", "19427546 62 18409730617068214619", "20505436 4 18041272249525625768", "21057603 323 18268992166487478878", "21133410 127 18115303367439734901", "22311459 1 18122627145761816362", "23522609 53 17559119762412206409", "23559900 14 17976538309403557561", "3627633 1 17618783999686531638", "3882209 13 15231571032356688099", "4073 2 18336268951963352737", "4403749 210 18337393862999387649", "4516262 110 18338508656854357205", "46194498 28 17317342618223924679", "563151 97 18411973694024868125", "6327066 14 18410011056842593852", "6695519 79 18196403422913751907", "77188 2 17474107601050515534", "9896288 288 18118684559389894330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62398, 10, -2 }, { 1778, 10, -2 }, { 995, 10, -2 }, { 65, 10, -2 }, { 357, 10, -2 }, { 1041, 10, -2 }, { 3, 10, -2 }, { -4815, 10, -2 }, { 43, 10, -2 }, { 576, 10, -2 }, { 82, 10, -2 }, { -37, 10, -2 }, { -18, 10, -2 }, { 76, 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 { 1348135, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3402, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 18, 29, 30, 22, 31, 20, 10, 33, 35, 13, 9, 19, 8, 32, 15, 24, 23, 12, 34, 36, 27, 5, 16, 7, 28, 11, 17, 14, 21, 2, 4, 26, 3, 6 } } } } }, 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 -0.56", "10 -0.9", "11 0.27", "12 0.27", "13 0.37", "14 0.09", "15 0.55", "16 0.09", "17 0.1", "18 0.28", "19 0.1", "2 -0.57", "20 0.4", "21 0.09", "22 0.09", "23 0.4", "24 -0.15", "25 -0.15", "26 0.37", "27 0.08", "28 0.08", "29 0.27", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.27", "33 0.28", "4 -0.53", "44 0.4", "45 0.15", "46 0.15", "47 0.4", "5 -0.53", "52 0.15", "53 0.15", "54 0.36", "57 0.45", "58 0.45", "6 -0.68", "61 0.4", "7 -0.81", "8 -0.87", "9 -0.87" } }, { 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 { 11, 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 { "18", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "5 1 7 12 15 18 rings", "6 14 16 17 19 24 25 rings", "6 14 16 20 21 22 23 rings", "6 21 22 27 28 30 31 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 169 } } }