PC-Compounds ::= { { id { id cid 71759518 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 14, 22, 21, 27, 82, 10, 15, 18, 17, 20, 21, 23, 30, 33, 8, 9, 10, 40, 11, 41, 42, 12, 43, 44, 45, 46, 13, 47, 48, 13, 49, 50, 51, 52, 15, 16, 53, 55, 56, 17, 19, 54, 57, 58, 59, 60, 61, 62, 63, 64, 27, 29, 65, 23, 25, 66, 67, 24, 26, 28, 26, 31, 32, 68, 69, 30, 34, 70, 71, 72, 35, 36, 73, 37, 74, 75, 76, 77, 38, 78, 39, 79, 37, 80, 81, 39, 83, 84 }, order { single, single, 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, 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, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 1, top 15, bottom 16, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 14, top 17, bottom 19, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 29, bottom 27, below 65, parity counterclockwise, type tetrahedral } }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { 148, 10, -3 }, { -1698, 10, -3 }, { -3642, 10, -4 }, { 31907, 10, -4 }, { -278, 10, -3 }, { -30493, 10, -4 }, { 56409, 10, -4 }, { 55546, 10, -4 }, { 69856, 10, -4 }, { 44797, 10, -4 }, { 67348, 10, -4 }, { 81635, 10, -4 }, { 80695, 10, -4 }, { 9318, 10, -4 }, { 21232, 10, -4 }, { 13807, 10, -4 }, { 1737, 10, -4 }, { 29122, 10, -4 }, { 21804, 10, -4 }, { 6606, 10, -4 }, { -14829, 10, -4 }, { -7382, 10, -4 }, { -248, 10, -2 }, { -31139, 10, -4 }, { -16795, 10, -4 }, { -28019, 10, -4 }, { 253, 10, -4 }, { -40617, 10, -4 }, { 11242, 10, -4 }, { -39947, 10, -4 }, { -14211, 10, -4 }, { -36511, 10, -4 }, { -2795, 10, -3 }, { -49707, 10, -4 }, { -47922, 10, -4 }, { -22665, 10, -4 }, { -33825, 10, -4 }, { -57739, 10, -4 }, { -56843, 10, -4 }, { 56024, 10, -4 }, { 55326, 10, -4 }, { 46335, 10, -4 }, { 70611, 10, -4 }, { 70492, 10, -4 }, { 45487, 10, -4 }, { 45875, 10, -4 }, { 66735, 10, -4 }, { 66775, 10, -4 }, { 81893, 10, -4 }, { 91026, 10, -4 }, { 81889, 10, -4 }, { 88911, 10, -4 }, { 312, 10, -3 }, { 20288, 10, -4 }, { 18444, 10, -4 }, { 24665, 10, -4 }, { 4282, 10, -4 }, { -6273, 10, -4 }, { 19504, 10, -4 }, { 2921, 10, -3 }, { 36525, 10, -4 }, { 1563, 10, -3 }, { 25206, 10, -4 }, { 30687, 10, -4 }, { 15266, 10, -4 }, { -13138, 10, -4 }, { -1669, 10, -4 }, { -8511, 10, -4 }, { 7581, 10, -4 }, { 3948, 10, -4 }, { 13693, 10, -4 }, { 20279, 10, -4 }, { -5555, 10, -4 }, { -45231, 10, -4 }, { -37485, 10, -4 }, { -23425, 10, -4 }, { -21466, 10, -4 }, { -50519, 10, -4 }, { -47273, 10, -4 }, { -20536, 10, -4 }, { -40413, 10, -4 }, { -7426, 10, -4 }, { -64749, 10, -4 }, { -63169, 10, -4 } }, y { { 10107, 10, -4 }, { -7056, 10, -4 }, { -42189, 10, -4 }, { 11062, 10, -4 }, { -16686, 10, -4 }, { -17699, 10, -4 }, { 8457, 10, -4 }, { -6809, 10, -4 }, { 13643, 10, -4 }, { 15167, 10, -4 }, { -13729, 10, -4 }, { 6689, 10, -4 }, { -8486, 10, -4 }, { 3818, 10, -4 }, { 12827, 10, -4 }, { -10162, 10, -4 }, { -18944, 10, -4 }, { 18638, 10, -4 }, { -1772, 10, -3 }, { -20499, 10, -4 }, { -10456, 10, -4 }, { 20116, 10, -4 }, { -7945, 10, -4 }, { 3976, 10, -4 }, { 24312, 10, -4 }, { 16645, 10, -4 }, { -30655, 10, -4 }, { 132, 10, -3 }, { -8106, 10, -4 }, { -12339, 10, -4 }, { 36284, 10, -4 }, { 21166, 10, -4 }, { -31936, 10, -4 }, { 923, 10, -3 }, { -1853, 10, -3 }, { 40664, 10, -4 }, { 33132, 10, -4 }, { 3187, 10, -4 }, { -1049, 10, -3 }, { 10987, 10, -4 }, { -9668, 10, -4 }, { -10588, 10, -4 }, { 24456, 10, -4 }, { 1204, 10, -3 }, { 12191, 10, -4 }, { 26095, 10, -4 }, { -24542, 10, -4 }, { -12136, 10, -4 }, { 9468, 10, -4 }, { 10177, 10, -4 }, { -11357, 10, -4 }, { -13162, 10, -4 }, { 2449, 10, -4 }, { -9078, 10, -4 }, { 23378, 10, -4 }, { 9726, 10, -4 }, { -29598, 10, -4 }, { -17227, 10, -4 }, { 16243, 10, -4 }, { 29459, 10, -4 }, { 16449, 10, -4 }, { -19617, 10, -4 }, { -27396, 10, -4 }, { -12271, 10, -4 }, { -25281, 10, -4 }, { 16354, 10, -4 }, { 28765, 10, -4 }, { -26889, 10, -4 }, { -33804, 10, -4 }, { -4396, 10, -4 }, { 64, 10, -4 }, { -10478, 10, -4 }, { 42338, 10, -4 }, { 15369, 10, -4 }, { -37267, 10, -4 }, { -34192, 10, -4 }, { -35034, 10, -4 }, { 1991, 10, -3 }, { -29168, 10, -4 }, { 49966, 10, -4 }, { 36549, 10, -4 }, { -48496, 10, -4 }, { 9247, 10, -4 }, { -14988, 10, -4 } }, z { { -2822, 10, -4 }, { 25698, 10, -4 }, { 22828, 10, -4 }, { -669, 10, -3 }, { 10198, 10, -4 }, { -4073, 10, -4 }, { -5019, 10, -4 }, { -6336, 10, -4 }, { -10292, 10, -4 }, { -1233, 10, -3 }, { 447, 10, -4 }, { -3504, 10, -4 }, { -4758, 10, -4 }, { -1305, 10, -3 }, { -16393, 10, -4 }, { -7957, 10, -4 }, { -3684, 10, -4 }, { 5544, 10, -4 }, { -18662, 10, -4 }, { 20724, 10, -4 }, { 14043, 10, -4 }, { -7799, 10, -4 }, { 3801, 10, -4 }, { 569, 10, -4 }, { 3228, 10, -4 }, { 6981, 10, -4 }, { 30197, 10, -4 }, { -9777, 10, -4 }, { 28269, 10, -4 }, { -12494, 10, -4 }, { 10104, 10, -4 }, { 172, 10, -2 }, { -2847, 10, -4 }, { -17111, 10, -4 }, { -22183, 10, -4 }, { 20305, 10, -4 }, { 2382, 10, -3 }, { -26846, 10, -4 }, { -29328, 10, -4 }, { 5653, 10, -4 }, { -16928, 10, -4 }, { -177, 10, -3 }, { -8631, 10, -4 }, { -21131, 10, -4 }, { -22884, 10, -4 }, { -12225, 10, -4 }, { -1225, 10, -4 }, { 11286, 10, -4 }, { 7104, 10, -4 }, { -7945, 10, -4 }, { -15278, 10, -4 }, { 783, 10, -4 }, { -22012, 10, -4 }, { 781, 10, -4 }, { -17376, 10, -4 }, { -26351, 10, -4 }, { -4288, 10, -4 }, { -10872, 10, -4 }, { 10015, 10, -4 }, { 375, 10, -3 }, { 13302, 10, -4 }, { -27512, 10, -4 }, { -1481, 10, -3 }, { -21918, 10, -4 }, { 15981, 10, -4 }, { -1634, 10, -3 }, { -11331, 10, -4 }, { 35526, 10, -4 }, { 3771, 10, -3 }, { 35522, 10, -4 }, { 21525, 10, -4 }, { 34003, 10, -4 }, { 7515, 10, -4 }, { 20152, 10, -4 }, { -3391, 10, -4 }, { 6805, 10, -4 }, { -1107, 10, -3 }, { -15297, 10, -4 }, { -2421, 10, -3 }, { 25491, 10, -4 }, { 31749, 10, -4 }, { 29188, 10, -4 }, { -32525, 10, -4 }, { -36938, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0446F69E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1098226, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50837, 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 { "11007060 377 18114181947884563204", "11115154 58 17489578010097426781", "11578080 2 17344919511581970170", "12107698 1 18060135457768242932", "12160290 23 17317646327661361507", "12293681 160 18337101358873019649", "12728209 76 16226895613336732972", "12788726 201 18200584810089992173", "13782708 43 16702014314155901118", "13947920 75 18202280278204832405", "14068700 675 18131627924061828677", "14747281 78 15359087154377934741", "15183329 4 18333731304653246878", "15361156 5 18195553444986765668", "15781502 13 17558249171380542618", "19958102 18 18113338596832833702", "23559900 14 18268141127413601900", "3383291 50 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label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4265, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 15, 16, 9, 4, 2, 3, 8, 7, 11, 17, 6, 10, 13, 14, 12, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.56", "10 0.27", "14 0.28", "15 0.27", "17 0.3", "18 0.27", "2 -0.57", "20 0.3", "21 0.71", "22 0.42", "23 -0.24", "24 -0.05", "25 -0.14", "26 0.05", "27 0.28", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.26", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.81", "5 -0.66", "6 0.05", "73 0.15", "74 0.15", "78 0.15", "79 0.15", "80 0.15", "81 0.15", "82 0.4", "83 0.15", "84 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 6 cation", "5 6 23 24 28 30 rings", "6 25 26 31 32 36 37 rings", "6 28 30 34 35 38 39 rings", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }