PC-Compounds ::= { { id { id cid 54748511 }, 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, o, o, 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, 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, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 27, 15, 42, 17, 43, 19, 20, 50, 23, 51, 22, 30, 56, 31, 16, 28, 29, 31, 54, 55, 14, 15, 16, 34, 14, 17, 18, 35, 36, 37, 19, 20, 22, 38, 21, 26, 19, 23, 24, 25, 27, 24, 25, 31, 30, 39, 40, 41, 32, 44, 45, 46, 47, 48, 49, 33, 33, 52, 53 }, order { single, single, single, single, single, double, single, single, single, single, 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, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 19, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 21, below 26, 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 }, conformers { { x { { 43733, 10, -4 }, { -23938, 10, -4 }, { 19451, 10, -4 }, { 177, 10, -4 }, { -18683, 10, -4 }, { 21336, 10, -4 }, { -43391, 10, -4 }, { 47363, 10, -4 }, { -28631, 10, -4 }, { -32855, 10, -4 }, { -49837, 10, -4 }, { -16992, 10, -4 }, { 7868, 10, -4 }, { -663, 10, -3 }, { -16386, 10, -4 }, { -31408, 10, -4 }, { 18017, 10, -4 }, { 9203, 10, -4 }, { -2061, 10, -4 }, { -22419, 10, -4 }, { 31709, 10, -4 }, { -35778, 10, -4 }, { 20491, 10, -4 }, { -31108, 10, -4 }, { 32698, 10, -4 }, { 1356, 10, -3 }, { 43396, 10, -4 }, { -24196, 10, -4 }, { -468, 10, -2 }, { 45448, 10, -4 }, { -36187, 10, -4 }, { 5591, 10, -3 }, { 56938, 10, -4 }, { -14452, 10, -4 }, { 1023, 10, -3 }, { -9024, 10, -4 }, { -7041, 10, -4 }, { -38133, 10, -4 }, { 4848, 10, -4 }, { 21294, 10, -4 }, { 11147, 10, -4 }, { -24381, 10, -4 }, { 23541, 10, -4 }, { -13424, 10, -4 }, { -26403, 10, -4 }, { -26329, 10, -4 }, { -50281, 10, -4 }, { -53742, 10, -4 }, { -47893, 10, -4 }, { -14098, 10, -4 }, { 12546, 10, -4 }, { 6497, 10, -3 }, { 66771, 10, -4 }, { -5573, 10, -3 }, { -54565, 10, -4 }, { 56846, 10, -4 } }, y { { -30382, 10, -4 }, { 13559, 10, -4 }, { -28073, 10, -4 }, { 23366, 10, -4 }, { 28129, 10, -4 }, { 26959, 10, -4 }, { -11241, 10, -4 }, { 24517, 10, -4 }, { 19061, 10, -4 }, { -25395, 10, -4 }, { 16727, 10, -4 }, { -6509, 10, -4 }, { -8417, 10, -4 }, { -12537, 10, -4 }, { 8885, 10, -4 }, { -10857, 10, -4 }, { -14038, 10, -4 }, { 6465, 10, -4 }, { 13691, 10, -4 }, { 1507, 10, -3 }, { -7436, 10, -4 }, { -5185, 10, -4 }, { 13233, 10, -4 }, { 8579, 10, -4 }, { 5928, 10, -4 }, { -12389, 10, -4 }, { -14368, 10, -4 }, { -31657, 10, -4 }, { -29212, 10, -4 }, { 11805, 10, -4 }, { 15289, 10, -4 }, { -8318, 10, -4 }, { 4752, 10, -4 }, { -9623, 10, -4 }, { -13054, 10, -4 }, { -8773, 10, -4 }, { -23363, 10, -4 }, { -6629, 10, -4 }, { -18643, 10, -4 }, { -15662, 10, -4 }, { -1973, 10, -4 }, { 23267, 10, -4 }, { -29138, 10, -4 }, { -31367, 10, -4 }, { -28007, 10, -4 }, { -42435, 10, -4 }, { -26361, 10, -4 }, { -24921, 10, -4 }, { -40083, 10, -4 }, { 31784, 10, -4 }, { 30649, 10, -4 }, { -1358, 10, -3 }, { 9333, 10, -4 }, { 13491, 10, -4 }, { 21198, 10, -4 }, { 26663, 10, -4 } }, z { { -14216, 10, -4 }, { 23118, 10, -4 }, { -2486, 10, -4 }, { 21619, 10, -4 }, { -343, 10, -3 }, { 6042, 10, -4 }, { -12469, 10, -4 }, { 6198, 10, -4 }, { -29541, 10, -4 }, { 8157, 10, -4 }, { -20707, 10, -4 }, { 11901, 10, -4 }, { 5462, 10, -4 }, { 2188, 10, -4 }, { 11865, 10, -4 }, { 8526, 10, -4 }, { -5105, 10, -4 }, { 7564, 10, -4 }, { 14315, 10, -4 }, { -61, 10, -3 }, { -3751, 10, -4 }, { -4927, 10, -4 }, { 471, 10, -3 }, { -8586, 10, -4 }, { 636, 10, -4 }, { -19759, 10, -4 }, { -7478, 10, -4 }, { 18147, 10, -4 }, { 10378, 10, -4 }, { 1564, 10, -4 }, { -20656, 10, -4 }, { -6615, 10, -4 }, { -2052, 10, -4 }, { 2213, 10, -3 }, { 15168, 10, -4 }, { -7832, 10, -4 }, { 988, 10, -4 }, { 16127, 10, -4 }, { -21992, 10, -4 }, { -26801, 10, -4 }, { -22142, 10, -4 }, { 22696, 10, -4 }, { 6275, 10, -4 }, { 16693, 10, -4 }, { 28265, 10, -4 }, { 18324, 10, -4 }, { 20382, 10, -4 }, { 3112, 10, -4 }, { 9457, 10, -4 }, { 4315, 10, -4 }, { 7859, 10, -4 }, { -9522, 10, -4 }, { -136, 10, -3 }, { -13097, 10, -4 }, { -28493, 10, -4 }, { 6095, 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 "0343655F00000001" }, { 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 { 1222538, 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 { 81331, 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 { "10165383 225 18115311051921190253", "11115154 58 17559654185024165109", "11488393 25 16163306629633314851", "11578080 2 18040719121808377998", "11640471 11 15575258910195111757", "12788726 201 17129582328668131225", "131258 38 14756141748543189095", "13140716 1 18057626290454725914", "13224815 77 17489874804293781178", "13402501 40 18339365287448041179", "13583140 156 18409449180936594654", "13911987 19 18057045928920534120", "13944108 23 16240095941417331261", "14040221 97 18049445035308445500", "14251757 17 18409445873573893058", "14294032 229 17023457548513308949", "14840074 17 16988288671663829100", "15324884 4 17980173586407590657", "15463212 79 17385997330937175035", "15484559 13 16329378493126427169", "15961568 22 17388259215223847844", "17349148 13 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"OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 -0.18", "10 -0.81", "11 -0.8", "13 0.14", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "25 0.03", "27 0.18", "28 0.27", "29 0.27", "3 -0.68", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "4 -0.57", "42 0.4", "43 0.4", "5 -0.53", "50 0.45", "51 0.45", "52 0.15", "53 0.15", "54 0.37", "55 0.37", "56 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.57" } }, { 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 { 26, 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 { "16", "1 10 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 25 rings", "6 21 25 27 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 132 } } }