PC-Compounds ::= { { id { id cid 60194064 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 22, 55, 23, 29, 32, 10, 11, 23, 12, 14, 18, 15, 21, 25, 27, 30, 31, 10, 11, 12, 13, 33, 34, 35, 36, 37, 38, 15, 17, 15, 22, 39, 18, 19, 20, 40, 21, 24, 20, 41, 42, 43, 44, 26, 45, 46, 27, 28, 47, 48, 49, 50, 29, 51, 52, 53, 29, 54, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 22, below 39, parity clockwise, 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 }, conformers { { x { { -34343, 10, -4 }, { -47436, 10, -4 }, { 28217, 10, -4 }, { 28551, 10, -4 }, { 14806, 10, -4 }, { -2647, 10, -3 }, { -1251, 10, -3 }, { 49695, 10, -4 }, { -2011, 10, -4 }, { 10515, 10, -4 }, { 249, 10, -3 }, { -15022, 10, -4 }, { -2504, 10, -4 }, { -28175, 10, -4 }, { -14731, 10, -4 }, { -46752, 10, -4 }, { 7602, 10, -4 }, { -3534, 10, -3 }, { -52863, 10, -4 }, { -44585, 10, -4 }, { 998, 10, -4 }, { -3486, 10, -3 }, { 26357, 10, -4 }, { 2161, 10, -3 }, { -2274, 10, -3 }, { 7751, 10, -4 }, { 36988, 10, -4 }, { 28471, 10, -4 }, { 21631, 10, -4 }, { 60291, 10, -4 }, { 5339, 10, -3 }, { 2098, 10, -3 }, { 8755, 10, -4 }, { 17215, 10, -4 }, { 4036, 10, -4 }, { -3211, 10, -4 }, { -15438, 10, -4 }, { -15751, 10, -4 }, { -34572, 10, -4 }, { -53839, 10, -4 }, { -48702, 10, -4 }, { -63578, 10, -4 }, { -4972, 10, -3 }, { -34822, 10, -4 }, { -28904, 10, -4 }, { -36511, 10, -4 }, { 27201, 10, -4 }, { -19962, 10, -4 }, { -32315, 10, -4 }, { -23483, 10, -4 }, { 1969, 10, -4 }, { 36238, 10, -4 }, { 35348, 10, -4 }, { 39275, 10, -4 }, { -51517, 10, -4 }, { 57943, 10, -4 }, { 69808, 10, -4 }, { 61702, 10, -4 }, { 45956, 10, -4 }, { 54494, 10, -4 }, { 62871, 10, -4 }, { 28062, 10, -4 }, { 14, 10, -1 }, { 15999, 10, -4 } }, y { { -31355, 10, -4 }, { 2028, 10, -4 }, { -31404, 10, -4 }, { 49158, 10, -4 }, { -21803, 10, -4 }, { -10501, 10, -4 }, { 23875, 10, -4 }, { -28468, 10, -4 }, { -11175, 10, -4 }, { -16712, 10, -4 }, { -18753, 10, -4 }, { -16337, 10, -4 }, { 4283, 10, -4 }, { 4295, 10, -4 }, { 10554, 10, -4 }, { -12902, 10, -4 }, { 13872, 10, -4 }, { -19114, 10, -4 }, { -20295, 10, -4 }, { -8027, 10, -4 }, { 26183, 10, -4 }, { 8451, 10, -4 }, { -27641, 10, -4 }, { 13648, 10, -4 }, { 34078, 10, -4 }, { 3819, 10, -3 }, { -29131, 10, -4 }, { 25591, 10, -4 }, { 37672, 10, -4 }, { -34906, 10, -4 }, { -14562, 10, -4 }, { 61208, 10, -4 }, { -24753, 10, -4 }, { -9334, 10, -4 }, { -12734, 10, -4 }, { -2774, 10, -3 }, { -2728, 10, -3 }, { -1325, 10, -3 }, { 7314, 10, -4 }, { -7451, 10, -4 }, { -29803, 10, -4 }, { -19496, 10, -4 }, { 1013, 10, -4 }, { -9359, 10, -4 }, { 5527, 10, -4 }, { 19245, 10, -4 }, { 4376, 10, -4 }, { 41196, 10, -4 }, { 29643, 10, -4 }, { 39119, 10, -4 }, { 47313, 10, -4 }, { -21673, 10, -4 }, { -39007, 10, -4 }, { 25333, 10, -4 }, { 4756, 10, -4 }, { -45475, 10, -4 }, { -34641, 10, -4 }, { -30072, 10, -4 }, { -972, 10, -3 }, { -8583, 10, -4 }, { -1421, 10, -3 }, { 69327, 10, -4 }, { 60978, 10, -4 }, { 63556, 10, -4 } }, z { { 1777, 10, -4 }, { -19664, 10, -4 }, { 15735, 10, -4 }, { 6043, 10, -4 }, { -242, 10, -4 }, { -5098, 10, -4 }, { -1993, 10, -4 }, { 519, 10, -4 }, { -5961, 10, -4 }, { -13117, 10, -4 }, { 6776, 10, -4 }, { -12382, 10, -4 }, { -4044, 10, -4 }, { -5746, 10, -4 }, { -4093, 10, -4 }, { 8928, 10, -4 }, { -1503, 10, -4 }, { 1532, 10, -4 }, { 20468, 10, -4 }, { 22953, 10, -4 }, { -358, 10, -4 }, { -18839, 10, -4 }, { 4174, 10, -4 }, { 108, 10, -4 }, { -956, 10, -4 }, { 2143, 10, -4 }, { -6376, 10, -4 }, { 2614, 10, -4 }, { 359, 10, -3 }, { -7338, 10, -4 }, { 3418, 10, -4 }, { 6931, 10, -4 }, { -20341, 10, -4 }, { -17588, 10, -4 }, { 15779, 10, -4 }, { 9319, 10, -4 }, { -12183, 10, -4 }, { -22874, 10, -4 }, { 2584, 10, -4 }, { 2787, 10, -4 }, { 23559, 10, -4 }, { 21865, 10, -4 }, { 2599, 10, -3 }, { 27451, 10, -4 }, { -27555, 10, -4 }, { -19381, 10, -4 }, { -561, 10, -4 }, { 6859, 10, -4 }, { 1811, 10, -4 }, { -10622, 10, -4 }, { 282, 10, -3 }, { -14345, 10, -4 }, { -10874, 10, -4 }, { 3812, 10, -4 }, { -28057, 10, -4 }, { -902, 10, -3 }, { -1914, 10, -4 }, { -17073, 10, -4 }, { 9839, 10, -4 }, { -5704, 10, -4 }, { 8905, 10, -4 }, { 8891, 10, -4 }, { 1537, 10, -3 }, { -2538, 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 "03967D1000000001" }, { 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 { 917038, 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 { 56006, 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 { "10074138 170 17616237092870230226", "10290309 65 17977376471486232620", "10411042 1 18269266876843127998", "10906281 52 17981607061722518509", "1100329 8 18122905322335532021", "11578080 2 17676477333543470039", "12293681 160 17541920015464873877", "12422481 6 18201446839204711323", "12788726 201 17688857649445806603", "12988421 55 17764862889812942153", "13140716 1 17979921836392801688", "13540713 4 18114736136215106903", "13540713 5 17916028048389941095", "138480 1 18411974776472885316", "14363568 33 18339084894918737216", "14444916 359 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"2019.06.18" }, value fvec { { 61514, 10, -2 }, { 1012, 10, -2 }, { 709, 10, -2 }, { 145, 10, -2 }, { 104, 10, -2 }, { 993, 10, -2 }, { 15, 10, -2 }, { -1121, 10, -2 }, { 2, 10, 0 }, { 926, 10, -2 }, { 178, 10, -2 }, { -21, 10, -1 }, { -65, 10, -2 }, { 216, 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 { 1325537, 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 { 3422, 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, 12, 20, 16, 31, 23, 26, 19, 30, 14, 29, 15, 21, 17, 22, 28, 11, 25, 9, 3, 13, 7, 18, 27, 8, 24, 4, 2, 6, 10, 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 { "40", "1 -0.57", "10 0.22", "11 0.22", "12 0.3", "13 -0.16", "14 0.48", "15 -0.33", "16 -0.1", "18 0.63", "19 -0.2", "2 -0.68", "20 -0.2", "21 -0.15", "22 0.28", "23 0.57", "24 -0.15", "25 0.26", "26 -0.15", "27 0.33", "28 -0.15", "29 0.08", "3 -0.57", "30 0.27", "31 0.27", "32 0.28", "4 -0.36", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "47 0.15", "5 -0.51", "51 0.15", "54 0.15", "55 0.4", "6 -0.66", "7 0.05", "8 -0.81", "9 0.16" } }, { 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 { 88, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 8 cation", "4 5 9 10 11 rings", "5 7 13 15 17 21 rings", "6 17 21 24 26 28 29 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }