PC-Compounds ::= { { id { id cid 54657218 }, 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 { cl, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 29, 11, 14, 15, 21, 17, 20, 28, 10, 17, 18, 20, 26, 52, 24, 28, 56, 11, 12, 36, 15, 37, 13, 38, 39, 14, 40, 41, 16, 42, 43, 44, 20, 45, 46, 19, 47, 48, 49, 21, 22, 23, 24, 50, 25, 51, 25, 53, 27, 54, 55, 29, 30, 31, 32, 33, 57, 35, 58, 59, 34, 60, 34, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, double, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 12, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 16, below 42, 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, 65 }, conformers { { x { { -50015, 10, -4 }, { -22877, 10, -4 }, { 2803, 10, -4 }, { 29475, 10, -4 }, { -33758, 10, -4 }, { 50579, 10, -4 }, { 9725, 10, -4 }, { -45776, 10, -4 }, { 51494, 10, -4 }, { 717, 10, -4 }, { -11288, 10, -4 }, { -4353, 10, -4 }, { -12982, 10, -4 }, { -19794, 10, -4 }, { -7992, 10, -4 }, { -32729, 10, -4 }, { 2122, 10, -3 }, { 6431, 10, -4 }, { 23842, 10, -4 }, { -37277, 10, -4 }, { 14644, 10, -4 }, { 36185, 10, -4 }, { 17786, 10, -4 }, { 39207, 10, -4 }, { 30036, 10, -4 }, { -51612, 10, -4 }, { -42715, 10, -4 }, { 5636, 10, -3 }, { -41425, 10, -4 }, { -35642, 10, -4 }, { 70292, 10, -4 }, { -3306, 10, -3 }, { -27278, 10, -4 }, { -25986, 10, -4 }, { 75763, 10, -4 }, { 6568, 10, -4 }, { -14352, 10, -4 }, { 4009, 10, -4 }, { -1043, 10, -3 }, { -6908, 10, -4 }, { -20416, 10, -4 }, { -13022, 10, -4 }, { -6286, 10, -4 }, { -16728, 10, -4 }, { -4072, 10, -3 }, { -31326, 10, -4 }, { -4119, 10, -4 }, { 12448, 10, -4 }, { 8437, 10, -4 }, { 43402, 10, -4 }, { 10756, 10, -4 }, { -47856, 10, -4 }, { 3172, 10, -3 }, { -61372, 10, -4 }, { -53634, 10, -4 }, { 57642, 10, -4 }, { -36512, 10, -4 }, { 76981, 10, -4 }, { 6987, 10, -3 }, { -31934, 10, -4 }, { -21762, 10, -4 }, { -19464, 10, -4 }, { 76459, 10, -4 }, { 85762, 10, -4 }, { 69308, 10, -4 } }, y { { -3456, 10, -4 }, { 19008, 10, -4 }, { 5877, 10, -4 }, { 32414, 10, -4 }, { -9776, 10, -4 }, { -30799, 10, -4 }, { 33033, 10, -4 }, { -1407, 10, -4 }, { -7334, 10, -4 }, { 26744, 10, -4 }, { 19693, 10, -4 }, { 36587, 10, -4 }, { 29481, 10, -4 }, { 1699, 10, -3 }, { 5584, 10, -4 }, { 13873, 10, -4 }, { 26896, 10, -4 }, { 46464, 10, -4 }, { 12738, 10, -4 }, { -415, 10, -4 }, { 2689, 10, -4 }, { 9399, 10, -4 }, { -10703, 10, -4 }, { -3968, 10, -4 }, { -13996, 10, -4 }, { -13888, 10, -4 }, { -21192, 10, -4 }, { -20104, 10, -4 }, { -17137, 10, -4 }, { -3229, 10, -3 }, { -19308, 10, -4 }, { -24179, 10, -4 }, { -39332, 10, -4 }, { -35277, 10, -4 }, { -32909, 10, -4 }, { 19245, 10, -4 }, { 25618, 10, -4 }, { 4168, 10, -3 }, { 44416, 10, -4 }, { 26623, 10, -4 }, { 36648, 10, -4 }, { 84, 10, -2 }, { -1382, 10, -4 }, { 1632, 10, -4 }, { 2077, 10, -3 }, { 15064, 10, -4 }, { 46865, 10, -4 }, { 49243, 10, -4 }, { 53635, 10, -4 }, { 17189, 10, -4 }, { -18573, 10, -4 }, { 6893, 10, -4 }, { -24543, 10, -4 }, { -11735, 10, -4 }, { -20059, 10, -4 }, { 527, 10, -4 }, { -35579, 10, -4 }, { -14637, 10, -4 }, { -12832, 10, -4 }, { -2114, 10, -3 }, { -47967, 10, -4 }, { -40754, 10, -4 }, { -39538, 10, -4 }, { -31885, 10, -4 }, { -37746, 10, -4 } }, z { { -21079, 10, -4 }, { 4146, 10, -4 }, { -18739, 10, -4 }, { -20004, 10, -4 }, { 30319, 10, -4 }, { 6047, 10, -4 }, { -7486, 10, -4 }, { 12275, 10, -4 }, { 4457, 10, -4 }, { 2529, 10, -4 }, { -4309, 10, -4 }, { 13169, 10, -4 }, { 23594, 10, -4 }, { 17937, 10, -4 }, { -9362, 10, -4 }, { 25332, 10, -4 }, { -1272, 10, -3 }, { -12212, 10, -4 }, { -9514, 10, -4 }, { 23193, 10, -4 }, { -12643, 10, -4 }, { -3861, 10, -4 }, { -10207, 10, -4 }, { -1234, 10, -4 }, { -4413, 10, -4 }, { 7924, 10, -4 }, { -1716, 10, -4 }, { 7683, 10, -4 }, { -14999, 10, -4 }, { 2907, 10, -4 }, { 13745, 10, -4 }, { -23659, 10, -4 }, { -5754, 10, -4 }, { -19037, 10, -4 }, { 17689, 10, -4 }, { 799, 10, -3 }, { -13016, 10, -4 }, { 18102, 10, -4 }, { 8457, 10, -4 }, { 32268, 10, -4 }, { 27306, 10, -4 }, { 18856, 10, -4 }, { -1043, 10, -4 }, { -14661, 10, -4 }, { 22347, 10, -4 }, { 36149, 10, -4 }, { -15052, 10, -4 }, { -20908, 10, -4 }, { -4205, 10, -4 }, { -1502, 10, -4 }, { -12802, 10, -4 }, { 6798, 10, -4 }, { -2756, 10, -4 }, { 3441, 10, -4 }, { 16765, 10, -4 }, { 6462, 10, -4 }, { 13229, 10, -4 }, { 6427, 10, -4 }, { 22576, 10, -4 }, { -34036, 10, -4 }, { -2154, 10, -4 }, { -25777, 10, -4 }, { 9001, 10, -4 }, { 22016, 10, -4 }, { 25093, 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 "034200C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 109101, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55823, 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 { "10319688 77 18334009484578204036", "10815517 723 18341335483773782158", "11211813 140 18337943515607401370", "11211813 163 10953732271610960026", "11434127 23 12607405541370518990", "11456790 92 18411702106749077587", "12218070 45 18272086076766487434", "14068700 675 18341314652828631190", "14114207 22 14111546343667439563", "14705955 166 16845291579877187851", "14844126 61 18266735792533441321", "14950920 106 17988073405796284032", "15297060 5 16052991274887214621", "15351339 4 17409374309226384177", "19315092 285 17268610411592083183", "19319366 153 17259341596751129935", "21033648 29 17485377681514523472", "21133410 171 16696918202558694647", "21133410 221 17044865919473205878", "21458453 9 17274524534361143778", "392239 28 17989484126095376664", "4394409 98 18342168931009715703", "463206 1 18056496151726391945", "5080951 261 18117828911514843600", "56638632 33 18341047540164477785", "86090 222 15320532186629832999" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67786, 10, -2 }, { 1349, 10, -2 }, { 581, 10, -2 }, { 264, 10, -2 }, { 1964, 10, -2 }, { 165, 10, -2 }, { 97, 10, -2 }, { -177, 10, -1 }, { 592, 10, -2 }, { 99, 10, -2 }, { -67, 10, -2 }, { -23, 10, -1 }, { 5, 10, -1 }, { -524, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1433678, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 376, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 35, 37, 14, 92, 52, 47, 107, 39, 51, 70, 104, 99, 36, 85, 79, 78, 28, 106, 3, 102, 76, 114, 80, 58, 40, 84, 17, 6, 73, 22, 96, 54, 108, 44, 59, 86, 25, 30, 82, 38, 21, 101, 61, 115, 66, 97, 64, 105, 83, 23, 33, 93, 53, 31, 67, 8, 89, 94, 81, 20, 110, 26, 11, 46, 42, 72, 27, 109, 7, 12, 69, 32, 98, 41, 68, 88, 4, 49, 15, 77, 91, 29, 74, 45, 100, 63, 60, 5, 95, 87, 62, 24, 55, 111, 65, 112, 16, 57, 103, 10, 18, 90, 113, 34, 13, 75, 9, 56, 50, 71, 2, 48, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 0.3", "11 0.28", "14 0.28", "15 0.28", "16 0.06", "17 0.54", "18 0.3", "19 0.09", "2 -0.56", "20 0.57", "21 0.08", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 0.44", "27 -0.14", "28 0.57", "29 0.18", "3 -0.36", "30 -0.15", "31 0.06", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.57", "5 -0.57", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "56 0.37", "57 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "7 -0.66", "8 -0.73", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 94, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 19 21 22 23 24 25 rings", "6 2 10 11 12 13 14 rings", "6 27 29 30 32 33 34 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }