PC-Compounds ::= { { id { id cid 68854294 }, 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 }, element { o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 11, 15, 20, 30, 20, 29, 31, 13, 18, 21, 13, 16, 16, 17, 9, 10, 32, 33, 11, 34, 35, 12, 36, 37, 38, 39, 20, 40, 41, 14, 17, 19, 16, 42, 43, 22, 24, 25, 23, 44, 45, 46, 47, 26, 48, 26, 51, 27, 49, 28, 50, 52, 29, 53, 29, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { 11575, 10, -4 }, { 48737, 10, -4 }, { 40375, 10, -4 }, { 5109, 10, -4 }, { -27906, 10, -4 }, { -14574, 10, -4 }, { -16119, 10, -4 }, { 39135, 10, -4 }, { 34766, 10, -4 }, { 52322, 10, -4 }, { 21884, 10, -4 }, { 57131, 10, -4 }, { -23979, 10, -4 }, { -29884, 10, -4 }, { -712, 10, -4 }, { -11169, 10, -4 }, { -25494, 10, -4 }, { -19486, 10, -4 }, { -39692, 10, -4 }, { 47637, 10, -4 }, { -41311, 10, -4 }, { -31175, 10, -4 }, { -452, 10, -2 }, { -22312, 10, -4 }, { -8392, 10, -4 }, { -40935, 10, -4 }, { -14047, 10, -4 }, { -127, 10, -4 }, { -2955, 10, -4 }, { 40525, 10, -4 }, { 16273, 10, -4 }, { 31314, 10, -4 }, { 40366, 10, -4 }, { 33232, 10, -4 }, { 42647, 10, -4 }, { 51093, 10, -4 }, { 60064, 10, -4 }, { 19121, 10, -4 }, { 23277, 10, -4 }, { 66845, 10, -4 }, { 58418, 10, -4 }, { -3902, 10, -4 }, { 549, 10, -4 }, { -43097, 10, -4 }, { -40697, 10, -4 }, { -46495, 10, -4 }, { -47768, 10, -4 }, { -28008, 10, -4 }, { -30734, 10, -4 }, { -6024, 10, -4 }, { -52736, 10, -4 }, { -45172, 10, -4 }, { -16278, 10, -4 }, { 8302, 10, -4 }, { 29963, 10, -4 }, { 43376, 10, -4 }, { 42121, 10, -4 }, { 2158, 10, -3 }, { 23326, 10, -4 }, { 13085, 10, -4 } }, y { { -28153, 10, -4 }, { 13273, 10, -4 }, { -6027, 10, -4 }, { 54389, 10, -4 }, { 9643, 10, -4 }, { -8625, 10, -4 }, { -29704, 10, -4 }, { -2023, 10, -3 }, { -34121, 10, -4 }, { -20856, 10, -4 }, { -33561, 10, -4 }, { -705, 10, -3 }, { -3845, 10, -4 }, { -11331, 10, -4 }, { -27193, 10, -4 }, { -21436, 10, -4 }, { -24612, 10, -4 }, { 2104, 10, -3 }, { -6113, 10, -4 }, { -262, 10, -4 }, { 11488, 10, -4 }, { -32417, 10, -4 }, { -14136, 10, -4 }, { 32362, 10, -4 }, { 20925, 10, -4 }, { -27302, 10, -4 }, { 43568, 10, -4 }, { 32131, 10, -4 }, { 43453, 10, -4 }, { 21116, 10, -4 }, { 53588, 10, -4 }, { -15791, 10, -4 }, { -13693, 10, -4 }, { -40462, 10, -4 }, { -38719, 10, -4 }, { -27348, 10, -4 }, { -254, 10, -2 }, { -43677, 10, -4 }, { -27319, 10, -4 }, { -7916, 10, -4 }, { -713, 10, -4 }, { -37135, 10, -4 }, { -20783, 10, -4 }, { 4182, 10, -4 }, { 13082, 10, -4 }, { 19953, 10, -4 }, { 2732, 10, -4 }, { -42753, 10, -4 }, { 32914, 10, -4 }, { 1226, 10, -3 }, { -10129, 10, -4 }, { -33629, 10, -4 }, { 52352, 10, -4 }, { 31376, 10, -4 }, { 18724, 10, -4 }, { 19406, 10, -4 }, { 31662, 10, -4 }, { 63146, 10, -4 }, { 4581, 10, -3 }, { 52368, 10, -4 } }, z { { -13299, 10, -4 }, { 11632, 10, -4 }, { 211, 10, -2 }, { -3689, 10, -4 }, { -6933, 10, -4 }, { -13429, 10, -4 }, { -1855, 10, -4 }, { -8742, 10, -4 }, { -13357, 10, -4 }, { -972, 10, -4 }, { -21447, 10, -4 }, { 3496, 10, -4 }, { -5066, 10, -4 }, { 5077, 10, -4 }, { -2038, 10, -3 }, { -11288, 10, -4 }, { 6328, 10, -4 }, { -6117, 10, -4 }, { 1369, 10, -3 }, { 13118, 10, -4 }, { -12645, 10, -4 }, { 16367, 10, -4 }, { 23635, 10, -4 }, { -13759, 10, -4 }, { 2339, 10, -4 }, { 24972, 10, -4 }, { -12945, 10, -4 }, { 3154, 10, -4 }, { -4487, 10, -4 }, { 20345, 10, -4 }, { 516, 10, -3 }, { -2486, 10, -4 }, { -17465, 10, -4 }, { -454, 10, -3 }, { -19429, 10, -4 }, { 7784, 10, -4 }, { -7271, 10, -4 }, { -24632, 10, -4 }, { -30352, 10, -4 }, { 8483, 10, -4 }, { -5359, 10, -4 }, { -23723, 10, -4 }, { -29186, 10, -4 }, { 1311, 10, -3 }, { -23476, 10, -4 }, { -7991, 10, -4 }, { -11271, 10, -4 }, { 17626, 10, -4 }, { -20582, 10, -4 }, { 8459, 10, -4 }, { 30344, 10, -4 }, { 32717, 10, -4 }, { -1894, 10, -3 }, { 9936, 10, -4 }, { 18782, 10, -4 }, { 30768, 10, -4 }, { 17946, 10, -4 }, { 4543, 10, -4 }, { 2042, 10, -4 }, { 15567, 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 "041AA21600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1066308, 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 { 45843, 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 { "10049733 135 17606707943330146361", "12422481 6 18340501035682686763", "12596602 18 17313112955927200462", "12788726 201 17829061914150130507", "14363568 33 18122359118538368308", "14705955 166 18188500055950773522", "14950920 106 17822557332051283546", "15351339 4 16181003746145408880", "16067689 391 15833126041187400190", "16067690 210 18189036630477680146", "16120349 306 17117202244087203217", "20398071 114 17692809290389446620", "21049683 118 17246963922369678051", "21591340 35 16535393956915780734", "23398203 216 17551535248902758400", "325973 47 18341039715224953996", "376196 1 17331113897797612599", "437795 96 18341313532274520928", "469060 322 18199736106623860863", "50080093 196 17256787419114234770", "508706 21 18123193398908741174", "581034 39 17119992783472251216", "59444896 2 8812960261404027103", "6679774 75 16312776464536206399", "9981440 41 17906729198874582527" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 1045, 10, -2 }, { 78, 10, -1 }, { 228, 10, -2 }, { 1289, 10, -2 }, { 1044, 10, -2 }, { 65, 10, -2 }, { -676, 10, -2 }, { 572, 10, -2 }, { 13, 10, -2 }, { -167, 10, -2 }, { -42, 10, -2 }, { -155, 10, -2 }, { 54, 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 { 1262336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3365, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 67, 42, 107, 40, 24, 124, 148, 56, 87, 57, 120, 5, 77, 73, 52, 30, 9, 13, 83, 28, 34, 69, 135, 59, 131, 119, 138, 139, 92, 16, 90, 114, 43, 2, 89, 81, 95, 100, 109, 51, 26, 113, 127, 85, 35, 134, 125, 49, 111, 33, 137, 50, 146, 97, 64, 108, 14, 23, 105, 70, 22, 91, 128, 142, 143, 47, 11, 121, 82, 99, 151, 130, 21, 140, 104, 36, 116, 63, 78, 150, 60, 75, 126, 41, 74, 122, 144, 17, 25, 102, 147, 98, 80, 154, 149, 152, 145, 55, 10, 48, 129, 110, 68, 6, 66, 4, 86, 115, 54, 58, 141, 38, 112, 27, 3, 46, 39, 79, 65, 15, 106, 101, 53, 94, 19, 84, 153, 45, 62, 12, 7, 8, 72, 88, 37, 123, 29, 118, 71, 133, 61, 31, 96, 20, 76, 132, 93, 32, 103, 136, 117, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.56", "11 0.28", "12 0.06", "13 0.41", "15 0.42", "16 0.48", "17 0.31", "18 0.1", "19 -0.15", "2 -0.43", "20 0.66", "21 0.37", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.28", "31 0.28", "4 -0.36", "44 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 -0.62" } }, { 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 { 12, 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "3 5 6 13 cation", "3 6 7 16 cation", "4 8 9 10 12 hydrophobe", "6 14 17 19 22 23 26 rings", "6 18 24 25 27 28 29 rings", "6 6 7 13 14 16 17 rings" } } }, count { heavy-atom 31, 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 } } }