PC-Compounds ::= { { id { id cid 51743379 }, 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 }, element { o, o, o, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34 }, aid2 { 13, 15, 25, 34, 6, 13, 46, 12, 15, 19, 7, 8, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 11, 42, 43, 44, 45, 13, 17, 47, 15, 16, 18, 48, 20, 49, 50, 21, 22, 24, 51, 52, 25, 53, 54, 23, 55, 56, 26, 29, 27, 57, 30, 58, 59, 60, 61, 62, 31, 28, 63, 28, 64, 32, 65, 66, 67, 68, 69, 70, 33, 71, 72, 73, 74, 34, 75, 76 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 5, top 17, bottom 13, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 15, top 18, bottom 16, below 48, 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 }, conformers { { x { { -14029, 10, -4 }, { 26886, 10, -4 }, { 16392, 10, -4 }, { -25396, 10, -4 }, { 9147, 10, -4 }, { -37995, 10, -4 }, { -44976, 10, -4 }, { -47067, 10, -4 }, { -50541, 10, -4 }, { -52629, 10, -4 }, { -59626, 10, -4 }, { -2311, 10, -4 }, { -1438, 10, -3 }, { 13857, 10, -4 }, { 17183, 10, -4 }, { 20942, 10, -4 }, { -4828, 10, -4 }, { 17358, 10, -4 }, { 11551, 10, -4 }, { 3508, 10, -3 }, { 1619, 10, -4 }, { -13744, 10, -4 }, { 41106, 10, -4 }, { 10047, 10, -4 }, { 2111, 10, -3 }, { -85, 10, -3 }, { -16216, 10, -4 }, { -9768, 10, -4 }, { 11204, 10, -4 }, { 54977, 10, -4 }, { 34139, 10, -4 }, { -12416, 10, -4 }, { 37653, 10, -4 }, { 2652, 10, -3 }, { -35731, 10, -4 }, { -5325, 10, -3 }, { -38055, 10, -4 }, { -41674, 10, -4 }, { -55474, 10, -4 }, { -56168, 10, -4 }, { -42326, 10, -4 }, { -44499, 10, -4 }, { -59678, 10, -4 }, { -62876, 10, -4 }, { -68666, 10, -4 }, { -2474, 10, -3 }, { -939, 10, -4 }, { 3084, 10, -4 }, { 14843, 10, -4 }, { 21366, 10, -4 }, { 14691, 10, -4 }, { 28155, 10, -4 }, { 16588, 10, -4 }, { 2377, 10, -4 }, { 34943, 10, -4 }, { 41506, 10, -4 }, { -18923, 10, -4 }, { 41736, 10, -4 }, { 34629, 10, -4 }, { -787, 10, -4 }, { 1221, 10, -3 }, { 1311, 10, -3 }, { 4136, 10, -4 }, { -23186, 10, -4 }, { 5934, 10, -4 }, { 19082, 10, -4 }, { 16221, 10, -4 }, { 61806, 10, -4 }, { 59113, 10, -4 }, { 54631, 10, -4 }, { 40432, 10, -4 }, { -20308, 10, -4 }, { -3392, 10, -4 }, { -15546, 10, -4 }, { 47124, 10, -4 }, { 24307, 10, -4 } }, y { { -16263, 10, -4 }, { -19704, 10, -4 }, { 27285, 10, -4 }, { -11022, 10, -4 }, { -642, 10, -3 }, { -17263, 10, -4 }, { -22711, 10, -4 }, { -7567, 10, -4 }, { -11599, 10, -4 }, { 3521, 10, -4 }, { -2149, 10, -4 }, { -419, 10, -3 }, { -11045, 10, -4 }, { -28217, 10, -4 }, { -17841, 10, -4 }, { -24518, 10, -4 }, { 10509, 10, -4 }, { -42563, 10, -4 }, { 4244, 10, -4 }, { -1879, 10, -3 }, { 17283, 10, -4 }, { 1731, 10, -3 }, { -1503, 10, -3 }, { -46602, 10, -4 }, { 14565, 10, -4 }, { 30858, 10, -4 }, { 30884, 10, -4 }, { 37657, 10, -4 }, { 10213, 10, -4 }, { -9, 10, -1 }, { 1396, 10, -3 }, { 52168, 10, -4 }, { 27156, 10, -4 }, { 34884, 10, -4 }, { -25726, 10, -4 }, { -29226, 10, -4 }, { -28909, 10, -4 }, { -3073, 10, -4 }, { -13186, 10, -4 }, { -16051, 10, -4 }, { -5905, 10, -4 }, { 10168, 10, -4 }, { 9651, 10, -4 }, { 6052, 10, -4 }, { -7531, 10, -4 }, { -6101, 10, -4 }, { -9081, 10, -4 }, { -28525, 10, -4 }, { -17309, 10, -4 }, { -33371, 10, -4 }, { -49621, 10, -4 }, { -43538, 10, -4 }, { -376, 10, -4 }, { 834, 10, -3 }, { -9821, 10, -4 }, { -26148, 10, -4 }, { 1247, 10, -3 }, { -23925, 10, -4 }, { -7825, 10, -4 }, { -45603, 10, -4 }, { -5707, 10, -3 }, { -40582, 10, -4 }, { 36182, 10, -4 }, { 36068, 10, -4 }, { 2954, 10, -4 }, { 5338, 10, -4 }, { 17217, 10, -4 }, { -16062, 10, -4 }, { -6432, 10, -4 }, { 126, 10, -4 }, { 5193, 10, -4 }, { 53459, 10, -4 }, { 57319, 10, -4 }, { 5709, 10, -3 }, { 30606, 10, -4 }, { 45384, 10, -4 } }, z { { -18722, 10, -4 }, { -16657, 10, -4 }, { -13713, 10, -4 }, { 845, 10, -4 }, { -10055, 10, -4 }, { -2539, 10, -4 }, { 9967, 10, -4 }, { -10188, 10, -4 }, { 18868, 10, -4 }, { -1253, 10, -4 }, { 11062, 10, -4 }, { -1303, 10, -4 }, { -7596, 10, -4 }, { 1619, 10, -4 }, { -9228, 10, -4 }, { 14844, 10, -4 }, { 1124, 10, -4 }, { -2864, 10, -4 }, { -19758, 10, -4 }, { 13203, 10, -4 }, { 11474, 10, -4 }, { -7171, 10, -4 }, { 26756, 10, -4 }, { -15619, 10, -4 }, { -1451, 10, -3 }, { 13526, 10, -4 }, { -5118, 10, -4 }, { 5232, 10, -4 }, { 20483, 10, -4 }, { 25204, 10, -4 }, { -10142, 10, -4 }, { 7429, 10, -4 }, { -6421, 10, -4 }, { -8781, 10, -4 }, { -9144, 10, -4 }, { 6877, 10, -4 }, { 15794, 10, -4 }, { -18611, 10, -4 }, { -14455, 10, -4 }, { 27154, 10, -4 }, { 23371, 10, -4 }, { 1904, 10, -4 }, { -6983, 10, -4 }, { 17562, 10, -4 }, { 7954, 10, -4 }, { 9705, 10, -4 }, { 8341, 10, -4 }, { 3471, 10, -4 }, { 20332, 10, -4 }, { 21321, 10, -4 }, { 5095, 10, -4 }, { -4508, 10, -4 }, { -28361, 10, -4 }, { -24008, 10, -4 }, { 699, 10, -3 }, { 823, 10, -3 }, { -154, 10, -2 }, { 33131, 10, -4 }, { 31879, 10, -4 }, { -14398, 10, -4 }, { -17991, 10, -4 }, { -24217, 10, -4 }, { 21591, 10, -4 }, { -11649, 10, -4 }, { 26744, 10, -4 }, { 14748, 10, -4 }, { 27258, 10, -4 }, { 20375, 10, -4 }, { 35006, 10, -4 }, { 19167, 10, -4 }, { -9802, 10, -4 }, { 14902, 10, -4 }, { 10895, 10, -4 }, { -1842, 10, -4 }, { -2534, 10, -4 }, { -7545, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03158A9300000001" }, { 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 { 674246, 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 { 50747, 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 { "10006869 2 18413674608401274253", "10305334 12 17190342801708601312", "11135609 12 18261670355924588433", "11578080 2 17630885993392253363", "12422481 6 18341316847403698288", "12788726 201 18192725449002648691", "13140716 1 18337120071576887414", "133893 2 17096387076414232622", "13636023 51 17459173227074431551", "14020679 6 17400081262956024600", "140371 6 18265610992307336439", "14178342 30 18121493553789897850", "14790565 3 18123201365994460589", "1601671 61 18128833008738134989", "20691752 17 17837758285693291020", "21033648 29 16917078788965949331", "21421861 104 18335710424675875945", "23559900 14 18338524032045576719", "4058900 60 17753912793240025788", "460360 51 18339085891583661441", "5104073 3 18114195155146122419", "6086070 43 18199456835729426037", "70251023 43 18125472776259417919" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67213, 10, -2 }, { 923, 10, -2 }, { 608, 10, -2 }, { 22, 10, -1 }, { 926, 10, -2 }, { 245, 10, -2 }, { -76, 10, -2 }, { -446, 10, -2 }, { -478, 10, -2 }, { -236, 10, -2 }, { 6, 10, -1 }, { -199, 10, -2 }, { -73, 10, -2 }, { -124, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1393953, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 27, 21, 20, 4, 23, 35, 6, 33, 9, 34, 17, 26, 13, 38, 29, 7, 16, 14, 37, 32, 22, 11, 36, 12, 24, 3, 28, 15, 8, 2, 31, 5, 10, 19, 25, 18 } } } } }, 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 { "30", "1 -0.57", "12 0.5", "13 0.57", "14 0.06", "15 0.57", "17 -0.14", "19 0.48", "2 -0.57", "21 -0.14", "22 -0.15", "25 -0.04", "26 -0.15", "27 -0.15", "28 -0.14", "29 0.14", "3 -0.28", "31 -0.15", "32 0.14", "33 -0.15", "34 -0.01", "4 -0.73", "46 0.37", "5 -0.66", "57 0.15", "6 0.3", "63 0.15", "64 0.15", "71 0.15", "75 0.15", "76 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 { 142, 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 24 hydrophobe", "1 3 acceptor", "1 30 hydrophobe", "1 4 donor", "5 14 16 18 20 23 hydrophobe", "5 3 25 31 33 34 rings", "6 17 21 22 26 27 28 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }