PC-Compounds ::= { { id { id cid 54492898 }, 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 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 15, 22, 28, 23, 29, 10, 11, 14, 12, 13, 15, 14, 16, 14, 18, 18, 45, 46, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 19, 17, 20, 18, 21, 24, 41, 22, 42, 23, 43, 23, 25, 44, 26, 27, 30, 47, 31, 48, 49, 50, 51, 52, 53, 54, 32, 55, 32, 56 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 19, ltop 15, lbottom 41, right 24, rtop 25, rbottom 44, parity any, type planar } }, 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 }, conformers { { x { { 99124, 10, -4 }, { 39523, 10, -4 }, { -62772, 10, -4 }, { -7968, 10, -3 }, { -7256, 10, -4 }, { 21293, 10, -4 }, { -25425, 10, -4 }, { -28229, 10, -4 }, { -49509, 10, -4 }, { -1415, 10, -4 }, { 1574, 10, -4 }, { 11658, 10, -4 }, { 15726, 10, -4 }, { -20944, 10, -4 }, { 34846, 10, -4 }, { -38626, 10, -4 }, { -47285, 10, -4 }, { -41399, 10, -4 }, { 44196, 10, -4 }, { -4415, 10, -3 }, { -61071, 10, -4 }, { -5785, 10, -3 }, { -66323, 10, -4 }, { 56626, 10, -4 }, { 6709, 10, -3 }, { 64346, 10, -4 }, { 79742, 10, -4 }, { -66962, 10, -4 }, { -87649, 10, -4 }, { 74251, 10, -4 }, { 89647, 10, -4 }, { 86902, 10, -4 }, { -8153, 10, -4 }, { 348, 10, -4 }, { -1927, 10, -4 }, { 1741, 10, -4 }, { 9878, 10, -4 }, { 15926, 10, -4 }, { 15717, 10, -4 }, { 22286, 10, -4 }, { 40577, 10, -4 }, { -37665, 10, -4 }, { -67394, 10, -4 }, { 5961, 10, -3 }, { -57144, 10, -4 }, { -44672, 10, -4 }, { 5471, 10, -3 }, { 82071, 10, -4 }, { -70692, 10, -4 }, { -75034, 10, -4 }, { -58537, 10, -4 }, { -97987, 10, -4 }, { -84848, 10, -4 }, { -87547, 10, -4 }, { 71979, 10, -4 }, { 99459, 10, -4 } }, y { { -31725, 10, -4 }, { 30198, 10, -4 }, { -326, 10, -2 }, { -11777, 10, -4 }, { 11503, 10, -4 }, { 15876, 10, -4 }, { -3075, 10, -4 }, { 2018, 10, -3 }, { 28805, 10, -4 }, { 24778, 10, -4 }, { 697, 10, -4 }, { 26222, 10, -4 }, { 2639, 10, -4 }, { 9462, 10, -4 }, { 19084, 10, -4 }, { -5119, 10, -4 }, { 5318, 10, -4 }, { 17786, 10, -4 }, { 8324, 10, -4 }, { -17745, 10, -4 }, { 3065, 10, -4 }, { -20066, 10, -4 }, { -9652, 10, -4 }, { 8585, 10, -4 }, { -1342, 10, -4 }, { -11972, 10, -4 }, { -106, 10, -4 }, { -35799, 10, -4 }, { -543, 10, -4 }, { -21368, 10, -4 }, { -9501, 10, -4 }, { -20132, 10, -4 }, { 32712, 10, -4 }, { 26249, 10, -4 }, { -9112, 10, -4 }, { 517, 10, -4 }, { 25228, 10, -4 }, { 36164, 10, -4 }, { 1611, 10, -4 }, { -5112, 10, -4 }, { 808, 10, -4 }, { -26023, 10, -4 }, { 11425, 10, -4 }, { 16464, 10, -4 }, { 27217, 10, -4 }, { 37667, 10, -4 }, { -13454, 10, -4 }, { 8112, 10, -4 }, { -46078, 10, -4 }, { -29138, 10, -4 }, { -35114, 10, -4 }, { -4067, 10, -4 }, { 3308, 10, -4 }, { 7224, 10, -4 }, { -29605, 10, -4 }, { -8413, 10, -4 } }, z { { -807, 10, -3 }, { 561, 10, -3 }, { 3207, 10, -4 }, { -403, 10, -3 }, { 1618, 10, -4 }, { 357, 10, -3 }, { 2186, 10, -4 }, { -3472, 10, -4 }, { -8613, 10, -4 }, { -493, 10, -4 }, { 6056, 10, -4 }, { 7266, 10, -4 }, { 59, 10, -3 }, { 37, 10, -4 }, { 3105, 10, -4 }, { 659, 10, -4 }, { -2995, 10, -4 }, { -4915, 10, -4 }, { -788, 10, -4 }, { 267, 10, -3 }, { -4562, 10, -4 }, { 113, 10, -3 }, { -249, 10, -3 }, { 4184, 10, -4 }, { 1166, 10, -4 }, { -744, 10, -3 }, { 6909, 10, -4 }, { 16459, 10, -4 }, { -7758, 10, -4 }, { -10298, 10, -4 }, { 4052, 10, -4 }, { -4551, 10, -4 }, { 2951, 10, -4 }, { -11217, 10, -4 }, { 2635, 10, -4 }, { 17021, 10, -4 }, { 18045, 10, -4 }, { 557, 10, -3 }, { -10331, 10, -4 }, { 4685, 10, -4 }, { -7656, 10, -4 }, { 5501, 10, -4 }, { -7267, 10, -4 }, { 11067, 10, -4 }, { -15066, 10, -4 }, { -9525, 10, -4 }, { -12193, 10, -4 }, { 13638, 10, -4 }, { 16486, 10, -4 }, { 19666, 10, -4 }, { 23414, 10, -4 }, { -8558, 10, -4 }, { -17622, 10, -4 }, { -35, 10, -4 }, { -17018, 10, -4 }, { 8601, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033F7EE200000007" }, { 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 { 1302758, 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 { 45708, 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 { "10 15 10735880577410415781", "10411042 1 18342458111200615880", "10677351 14 18334863823031294628", "11273773 46 18411418397681990991", "11409948 8 18131057227553669298", "11411753 3 18339342137295455368", "11607047 74 18338520859515646076", "11991303 11 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10, -2 }, { -46, 10, -2 }, { -15, 10, -2 }, { 35, 10, -2 }, { 4, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 132865, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3422, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 19, 11, 14, 12, 5, 1, 18, 23, 8, 21, 4, 17, 3, 6, 2, 13, 15, 20, 22, 10, 9, 16 } } } } }, 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 { "41", "1 -0.18", "10 0.37", "11 0.37", "12 0.3", "13 0.3", "14 0.72", "15 0.62", "16 0.31", "18 0.41", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.18", "25 0.03", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.18", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.4", "46 0.4", "47 0.15", "48 0.15", "5 -0.84", "55 0.15", "56 0.15", "6 -0.66", "7 -0.62", "8 -0.62", "9 -0.9" } }, { 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 { 72, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 9 donor", "4 5 7 8 14 cation", "6 16 17 20 21 22 23 rings", "6 25 26 27 30 31 32 rings", "6 5 6 10 11 12 13 rings", "6 7 8 14 16 17 18 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }