PC-Compounds ::= { { id { id cid 22612578 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, element { cl, s, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 22, 22, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 34, 34, 34, 36, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 35, 18, 21, 23, 42, 30, 43, 26, 44, 84, 44, 20, 21, 21, 26, 60, 25, 27, 28, 12, 13, 14, 45, 15, 46, 47, 16, 48, 49, 18, 19, 50, 17, 51, 52, 17, 53, 54, 55, 56, 20, 57, 58, 59, 22, 23, 24, 31, 30, 61, 26, 33, 29, 62, 63, 32, 37, 34, 64, 65, 35, 35, 66, 33, 38, 67, 36, 68, 69, 39, 70, 71, 40, 72, 41, 73, 44, 74, 75, 41, 76, 77, 78, 79, 80, 81, 82, 83 }, order { single, single, single, single, single, single, single, double, single, single, double, 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, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 18, bottom 19, below 50, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { 51699, 10, -4 }, { 20063, 10, -4 }, { 29402, 10, -4 }, { 45376, 10, -4 }, { -19315, 10, -4 }, { -70039, 10, -4 }, { -74945, 10, -4 }, { 10679, 10, -4 }, { -5341, 10, -4 }, { -41245, 10, -4 }, { 51379, 10, -4 }, { 48872, 10, -4 }, { 66308, 10, -4 }, { 46079, 10, -4 }, { 54561, 10, -4 }, { 71969, 10, -4 }, { 69381, 10, -4 }, { 31219, 10, -4 }, { 49288, 10, -4 }, { 24416, 10, -4 }, { 7265, 10, -4 }, { 3098, 10, -3 }, { 33285, 10, -4 }, { 35078, 10, -4 }, { -29824, 10, -4 }, { -17739, 10, -4 }, { -43268, 10, -4 }, { -5053, 10, -3 }, { -51708, 10, -4 }, { 41481, 10, -4 }, { 39688, 10, -4 }, { -44747, 10, -4 }, { -31684, 10, -4 }, { -52936, 10, -4 }, { 43787, 10, -4 }, { -60707, 10, -4 }, { -63472, 10, -4 }, { -5223, 10, -3 }, { -61806, 10, -4 }, { -70706, 10, -4 }, { -65191, 10, -4 }, { 16306, 10, -4 }, { 58474, 10, -4 }, { -69604, 10, -4 }, { 46168, 10, -4 }, { 53495, 10, -4 }, { 38173, 10, -4 }, { 68064, 10, -4 }, { 71947, 10, -4 }, { 51349, 10, -4 }, { 53156, 10, -4 }, { 48999, 10, -4 }, { 82748, 10, -4 }, { 67423, 10, -4 }, { 75112, 10, -4 }, { 72962, 10, -4 }, { 46448, 10, -4 }, { 43918, 10, -4 }, { 59936, 10, -4 }, { -5539, 10, -4 }, { 33288, 10, -4 }, { -33673, 10, -4 }, { -48376, 10, -4 }, { -61727, 10, -4 }, { -47187, 10, -4 }, { 41462, 10, -4 }, { -24528, 10, -4 }, { -42922, 10, -4 }, { -57971, 10, -4 }, { -55792, 10, -4 }, { -70754, 10, -4 }, { -67865, 10, -4 }, { -48054, 10, -4 }, { -51781, 10, -4 }, { -66854, 10, -4 }, { -8079, 10, -3 }, { -71009, 10, -4 }, { 14179, 10, -4 }, { 8734, 10, -4 }, { 15837, 10, -4 }, { 60359, 10, -4 }, { 59165, 10, -4 }, { 66056, 10, -4 }, { -75115, 10, -4 } }, y { { -53235, 10, -4 }, { 24567, 10, -4 }, { -15383, 10, -4 }, { -35664, 10, -4 }, { -247, 10, -4 }, { -64605, 10, -4 }, { -50306, 10, -4 }, { 594, 10, -4 }, { 18586, 10, -4 }, { 17357, 10, -4 }, { 22688, 10, -4 }, { 15573, 10, -4 }, { 25718, 10, -4 }, { 14331, 10, -4 }, { 23487, 10, -4 }, { 33614, 10, -4 }, { 26554, 10, -4 }, { 11542, 10, -4 }, { 20972, 10, -4 }, { -381, 10, -4 }, { 13276, 10, -4 }, { -13145, 10, -4 }, { -2028, 10, -3 }, { -18391, 10, -4 }, { 20506, 10, -4 }, { 11879, 10, -4 }, { 5186, 10, -4 }, { 2743, 10, -3 }, { -5324, 10, -4 }, { -30773, 10, -4 }, { -32663, 10, -4 }, { 37297, 10, -4 }, { 32793, 10, -4 }, { -18472, 10, -4 }, { -37909, 10, -4 }, { -28947, 10, -4 }, { 28553, 10, -4 }, { 48858, 10, -4 }, { -4228, 10, -3 }, { 40106, 10, -4 }, { 50115, 10, -4 }, { -18813, 10, -4 }, { -32223, 10, -4 }, { -52544, 10, -4 }, { 32359, 10, -4 }, { 562, 10, -3 }, { 14117, 10, -4 }, { 317, 10, -2 }, { 16373, 10, -4 }, { 4694, 10, -4 }, { 17825, 10, -4 }, { 32877, 10, -4 }, { 35048, 10, -4 }, { 43597, 10, -4 }, { 17207, 10, -4 }, { 32799, 10, -4 }, { 31553, 10, -4 }, { 16, 10, -1 }, { 20239, 10, -4 }, { 28738, 10, -4 }, { -12925, 10, -4 }, { 117, 10, -3 }, { 8075, 10, -4 }, { -1347, 10, -4 }, { -7353, 10, -4 }, { -38159, 10, -4 }, { 38057, 10, -4 }, { -22317, 10, -4 }, { -16631, 10, -4 }, { -30523, 10, -4 }, { -25115, 10, -4 }, { 20829, 10, -4 }, { 56737, 10, -4 }, { -46303, 10, -4 }, { -40821, 10, -4 }, { 41291, 10, -4 }, { 5901, 10, -3 }, { -13091, 10, -4 }, { -16377, 10, -4 }, { -29478, 10, -4 }, { -37429, 10, -4 }, { -21441, 10, -4 }, { -353, 10, -2 }, { -71202, 10, -4 } }, z { { -4434, 10, -4 }, { -7328, 10, -4 }, { -29629, 10, -4 }, { 19122, 10, -4 }, { -2457, 10, -4 }, { 9897, 10, -4 }, { -7075, 10, -4 }, { -4974, 10, -4 }, { -4845, 10, -4 }, { 4176, 10, -4 }, { 2856, 10, -4 }, { 16221, 10, -4 }, { 996, 10, -4 }, { -8781, 10, -4 }, { 27975, 10, -4 }, { 12776, 10, -4 }, { 26049, 10, -4 }, { -7375, 10, -4 }, { -22208, 10, -4 }, { -604, 10, -3 }, { -5529, 10, -4 }, { -5746, 10, -4 }, { -17507, 10, -4 }, { 6512, 10, -4 }, { -2687, 10, -4 }, { -3385, 10, -4 }, { 11764, 10, -4 }, { 2819, 10, -4 }, { 4466, 10, -4 }, { 7007, 10, -4 }, { -17012, 10, -4 }, { -5195, 10, -4 }, { -8592, 10, -4 }, { 12241, 10, -4 }, { -4755, 10, -4 }, { 4207, 10, -4 }, { 8022, 10, -4 }, { -8176, 10, -4 }, { 11544, 10, -4 }, { 4928, 10, -4 }, { -3045, 10, -4 }, { -34093, 10, -4 }, { 2358, 10, -3 }, { 3711, 10, -4 }, { 3188, 10, -4 }, { 16078, 10, -4 }, { 18046, 10, -4 }, { -8005, 10, -4 }, { -147, 10, -4 }, { -8783, 10, -4 }, { 37252, 10, -4 }, { 29087, 10, -4 }, { 11414, 10, -4 }, { 13007, 10, -4 }, { 26386, 10, -4 }, { 34311, 10, -4 }, { -22369, 10, -4 }, { -30376, 10, -4 }, { -24638, 10, -4 }, { -5366, 10, -4 }, { 15748, 10, -4 }, { 15099, 10, -4 }, { 21044, 10, -4 }, { 2451, 10, -4 }, { -5327, 10, -4 }, { -26229, 10, -4 }, { -14767, 10, -4 }, { 14521, 10, -4 }, { 21805, 10, -4 }, { -5478, 10, -4 }, { 2014, 10, -4 }, { 14243, 10, -4 }, { -14377, 10, -4 }, { 13377, 10, -4 }, { 21157, 10, -4 }, { 881, 10, -3 }, { -5314, 10, -4 }, { -43166, 10, -4 }, { -26584, 10, -4 }, { -36508, 10, -4 }, { 33009, 10, -4 }, { 25349, 10, -4 }, { 16314, 10, -4 }, { 4707, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01590A6200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1061112, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 76272, 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 { "10050765 1 18408890607406725981", "11093857 5 17750256779711986131", "12717326 69 18408036304315648442", "1361 4 18410296930413974167", "13636023 51 18268706122098432156", "14118638 360 18343024402210695341", "15400415 2 18120379757723985413", "19301679 30 18265060296523487983", "32027 91 18122064200092306238", "3411729 13 18341325605628459264", "4073 2 18408327674533544557", "50009960 94 18114729491221010794", "5104073 3 18340491062748123833", "6698420 124 18055928602438815305", "9962374 69 17984969415340327188" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86693, 10, -2 }, { 2385, 10, -2 }, { 95, 10, -1 }, { 225, 10, -2 }, { 2165, 10, -2 }, { 1115, 10, -2 }, { -32, 10, -2 }, { 181, 10, -2 }, { 979, 10, -2 }, { 1459, 10, -2 }, { 142, 10, -2 }, { -481, 10, -2 }, { 55, 10, -2 }, { 473, 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 { 1830064, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4919, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 54, 74, 24, 9, 60, 50, 67, 66, 59, 73, 72, 58, 71, 70, 15, 46, 65, 38, 30, 31, 56, 62, 47, 18, 49, 39, 17, 5, 68, 25, 36, 27, 11, 32, 22, 42, 45, 14, 6, 53, 61, 63, 29, 43, 64, 55, 33, 21, 44, 23, 20, 37, 34, 69, 48, 28, 1, 40, 12, 13, 16, 51, 7, 52, 57, 41, 35, 8, 26, 2, 3, 19, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 0.05", "14 0.18", "18 -0.14", "2 -0.08", "20 0.17", "21 0.44", "22 0.05", "23 0.08", "24 -0.15", "25 -0.24", "26 0.71", "27 0.26", "28 -0.15", "3 -0.36", "30 0.08", "31 -0.15", "33 -0.15", "35 0.18", "37 -0.15", "38 -0.15", "39 0.06", "4 -0.36", "40 -0.15", "41 -0.15", "42 0.28", "43 0.28", "44 0.66", "5 -0.57", "6 -0.65", "60 0.37", "61 0.15", "66 0.15", "67 0.15", "7 -0.57", "72 0.15", "73 0.15", "76 0.15", "77 0.15", "8 -0.57", "84 0.5", "9 -0.49" } }, { 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 { 152, 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 { "15", "1 10 cation", "1 19 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 6 7 44 anion", "4 29 34 36 39 hydrophobe", "5 10 25 28 32 33 rings", "5 2 8 18 20 21 rings", "6 11 12 13 15 16 17 rings", "6 22 23 24 30 31 35 rings", "6 28 32 37 38 40 41 rings" } } }, count { heavy-atom 44, 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 3 } } }