PC-Compounds ::= { { id { id cid 72678301 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 55, 22, 27, 31, 9, 10, 14, 12, 18, 22, 17, 20, 24, 22, 28, 54, 9, 10, 12, 13, 32, 33, 34, 35, 14, 15, 16, 36, 37, 38, 17, 19, 39, 40, 16, 41, 42, 43, 44, 18, 21, 45, 20, 23, 25, 46, 47, 26, 48, 49, 50, 51, 27, 52, 27, 53, 29, 30, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 5, top 17, bottom 21, below 45, parity any, 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 }, conformers { { x { { -35963, 10, -4 }, { -3843, 10, -3 }, { 51763, 10, -4 }, { 11882, 10, -4 }, { -22546, 10, -4 }, { 4053, 10, -4 }, { -42533, 10, -4 }, { -407, 10, -4 }, { -476, 10, -4 }, { 9154, 10, -4 }, { 23231, 10, -4 }, { -13794, 10, -4 }, { 5447, 10, -4 }, { 1076, 10, -3 }, { 35283, 10, -4 }, { 27405, 10, -4 }, { -326, 10, -3 }, { -18066, 10, -4 }, { 18549, 10, -4 }, { 1736, 10, -3 }, { -22286, 10, -4 }, { -34759, 10, -4 }, { 3137, 10, -3 }, { -1268, 10, -4 }, { 28307, 10, -4 }, { 42395, 10, -4 }, { 40869, 10, -4 }, { -55336, 10, -4 }, { -64729, 10, -4 }, { -53524, 10, -4 }, { 49546, 10, -4 }, { -9253, 10, -4 }, { 698, 10, -4 }, { 17929, 10, -4 }, { 4219, 10, -4 }, { 24928, 10, -4 }, { -18512, 10, -4 }, { -12378, 10, -4 }, { 2171, 10, -4 }, { 9032, 10, -4 }, { 45036, 10, -4 }, { 34583, 10, -4 }, { 21432, 10, -4 }, { 31885, 10, -4 }, { -22435, 10, -4 }, { -16752, 10, -4 }, { -20987, 10, -4 }, { 32929, 10, -4 }, { 3722, 10, -4 }, { -11956, 10, -4 }, { 64, 10, -3 }, { 26579, 10, -4 }, { 52237, 10, -4 }, { -39528, 10, -4 }, { -38499, 10, -4 }, { -59819, 10, -4 }, { -7457, 10, -3 }, { -66099, 10, -4 }, { -60746, 10, -4 }, { -47049, 10, -4 }, { -489, 10, -2 }, { -6315, 10, -3 }, { 59261, 10, -4 }, { 45842, 10, -4 }, { 4308, 10, -3 } }, y { { 24239, 10, -4 }, { -17698, 10, -4 }, { 313, 10, -2 }, { -2704, 10, -3 }, { -1115, 10, -4 }, { 24578, 10, -4 }, { 3389, 10, -4 }, { -11502, 10, -4 }, { -20646, 10, -4 }, { -22069, 10, -4 }, { -48166, 10, -4 }, { -10525, 10, -4 }, { 2705, 10, -4 }, { -4157, 10, -3 }, { -492, 10, -2 }, { -6153, 10, -3 }, { 13344, 10, -4 }, { 13114, 10, -4 }, { 741, 10, -3 }, { 21277, 10, -4 }, { 20859, 10, -4 }, { -5981, 10, -4 }, { 1662, 10, -4 }, { 37951, 10, -4 }, { 2955, 10, -3 }, { 9832, 10, -4 }, { 23571, 10, -4 }, { 14, 10, -4 }, { 12003, 10, -4 }, { -5062, 10, -4 }, { 45306, 10, -4 }, { -27205, 10, -4 }, { -15573, 10, -4 }, { -18213, 10, -4 }, { -29166, 10, -4 }, { -46493, 10, -4 }, { -20362, 10, -4 }, { -6661, 10, -4 }, { -45395, 10, -4 }, { -44512, 10, -4 }, { -48005, 10, -4 }, { -45457, 10, -4 }, { -66037, 10, -4 }, { -68616, 10, -4 }, { 17672, 10, -4 }, { 30184, 10, -4 }, { 14943, 10, -4 }, { -9013, 10, -4 }, { 42752, 10, -4 }, { 37635, 10, -4 }, { 43526, 10, -4 }, { 40177, 10, -4 }, { 5302, 10, -4 }, { 12966, 10, -4 }, { 29062, 10, -4 }, { -8023, 10, -4 }, { 9421, 10, -4 }, { 1548, 10, -3 }, { 20399, 10, -4 }, { -13895, 10, -4 }, { 2564, 10, -4 }, { -7825, 10, -4 }, { 49898, 10, -4 }, { 49829, 10, -4 }, { 47469, 10, -4 } }, z { { 1689, 10, -3 }, { 2775, 10, -4 }, { -7141, 10, -4 }, { -1199, 10, -4 }, { 6552, 10, -4 }, { 1019, 10, -4 }, { -5308, 10, -4 }, { 64, 10, -2 }, { -6161, 10, -4 }, { 12452, 10, -4 }, { 3193, 10, -4 }, { 13877, 10, -4 }, { 3842, 10, -4 }, { -1734, 10, -4 }, { -5738, 10, -4 }, { -2294, 10, -4 }, { 3681, 10, -4 }, { 5683, 10, -4 }, { 1194, 10, -4 }, { -501, 10, -4 }, { 18155, 10, -4 }, { 1419, 10, -4 }, { -62, 10, -4 }, { -63, 10, -3 }, { -3296, 10, -4 }, { -2853, 10, -4 }, { -4434, 10, -4 }, { -11106, 10, -4 }, { -1067, 10, -3 }, { -25353, 10, -4 }, { -8652, 10, -4 }, { -6912, 10, -4 }, { -158, 10, -2 }, { 17742, 10, -4 }, { 19235, 10, -4 }, { 13772, 10, -4 }, { 14799, 10, -4 }, { 24039, 10, -4 }, { 3944, 10, -4 }, { -12173, 10, -4 }, { -1182, 10, -4 }, { -15877, 10, -4 }, { -10123, 10, -4 }, { 4564, 10, -4 }, { -3223, 10, -4 }, { 19488, 10, -4 }, { 2728, 10, -3 }, { 1098, 10, -4 }, { -909, 10, -3 }, { -2788, 10, -4 }, { 8573, 10, -4 }, { -4408, 10, -4 }, { -3783, 10, -4 }, { -6412, 10, -4 }, { 24943, 10, -4 }, { -5141, 10, -4 }, { -14717, 10, -4 }, { -372, 10, -4 }, { -16477, 10, -4 }, { -25583, 10, -4 }, { -3172, 10, -3 }, { -29779, 10, -4 }, { -10764, 10, -4 }, { 611, 10, -4 }, { -17225, 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 "0454FB9D00000004" }, { 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 { 89729, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61079, 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 { "10290309 65 18193009333698384666", "10411042 1 17544210276246100746", "10622 236 17986086558431689839", "10675989 125 18409448085682835388", "10940486 97 17551796919378649785", "11069576 57 18269538503697413863", "11135609 187 18337951302599652881", "11135926 11 18410293623061965029", "11477941 20 17692537715635035982", "11763715 3 17689726259659458934", "12293681 160 18058454381608842281", "13009979 54 17771901628620555043", "13140716 1 18267045932496821720", "13257819 101 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Software", release "2019.06.18" }, value fval { 3376, 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 { 4, 26, 16, 19, 5, 14, 3, 18, 23, 30, 31, 28, 12, 27, 11, 22, 24, 10, 20, 1, 13, 29, 21, 15, 25, 6, 17, 2, 8, 7, 9 } } } } }, 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 -0.68", "10 0.21", "11 -0.19", "12 0.3", "13 -0.16", "14 0.37", "15 -0.2", "16 -0.2", "17 -0.33", "18 0.48", "2 -0.57", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 0.26", "25 -0.15", "26 -0.15", "27 0.08", "28 0.3", "3 -0.36", "31 0.28", "36 0.1", "4 -0.69", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "48 0.15", "5 -0.66", "52 0.15", "53 0.15", "54 0.37", "55 0.4", "6 0.05", "7 -0.73", "8 0.16", "9 0.21" } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 7 donor", "3 28 29 30 hydrophobe", "4 4 8 9 10 rings", "5 6 13 17 19 20 rings", "6 19 20 23 25 26 27 rings", "6 5 8 12 13 17 18 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }