PC-Compounds ::= { { id { id cid 70572321 }, 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 }, element { cl, f, f, f, o, o, o, o, o, n, 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 }, charge { { aid 8, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 22, 26, 26, 26, 12, 15, 19, 21, 21, 10, 10, 13, 13, 14, 21, 14, 16, 17, 32, 22, 23, 17, 33, 34, 24, 25, 26, 20, 35, 36, 27, 28, 24, 25, 37, 38, 39, 29, 40, 30, 41, 31, 42, 31, 43, 44 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 13554, 10, -4 }, { 46817, 10, -4 }, { 48396, 10, -4 }, { 56029, 10, -4 }, { -515, 10, -3 }, { -14423, 10, -4 }, { -37143, 10, -4 }, { -59151, 10, -4 }, { -5059, 10, -3 }, { -49968, 10, -4 }, { -27376, 10, -4 }, { -16067, 10, -4 }, { -38442, 10, -4 }, { -1619, 10, -3 }, { 7315, 10, -4 }, { -27133, 10, -4 }, { -3832, 10, -3 }, { 32255, 10, -4 }, { -12873, 10, -4 }, { 1647, 10, -4 }, { -2713, 10, -3 }, { 1688, 10, -3 }, { 1022, 10, -3 }, { 29351, 10, -4 }, { 2269, 10, -3 }, { 45594, 10, -4 }, { 9894, 10, -4 }, { 6894, 10, -4 }, { 23391, 10, -4 }, { 20392, 10, -4 }, { 2864, 10, -3 }, { -7687, 10, -4 }, { -27091, 10, -4 }, { -46867, 10, -4 }, { -16592, 10, -4 }, { -18794, 10, -4 }, { 2925, 10, -4 }, { 36852, 10, -4 }, { 2476, 10, -3 }, { 5926, 10, -4 }, { 574, 10, -4 }, { 29816, 10, -4 }, { 24482, 10, -4 }, { 39151, 10, -4 } }, y { { 2461, 10, -3 }, { 9567, 10, -4 }, { -1754, 10, -4 }, { 18523, 10, -4 }, { 30559, 10, -4 }, { -17307, 10, -4 }, { -1927, 10, -3 }, { -638, 10, -4 }, { -3148, 10, -4 }, { 122, 10, -3 }, { 2092, 10, -4 }, { 23336, 10, -4 }, { 8538, 10, -4 }, { 9491, 10, -4 }, { 25688, 10, -4 }, { 29781, 10, -4 }, { 22382, 10, -4 }, { 15885, 10, -4 }, { -31437, 10, -4 }, { -34973, 10, -4 }, { -12363, 10, -4 }, { 22538, 10, -4 }, { 23937, 10, -4 }, { 17638, 10, -4 }, { 19033, 10, -4 }, { 10666, 10, -4 }, { -35025, 10, -4 }, { -38209, 10, -4 }, { -38314, 10, -4 }, { -41498, 10, -4 }, { -41548, 10, -4 }, { 4563, 10, -4 }, { 40562, 10, -4 }, { 27547, 10, -4 }, { -34393, 10, -4 }, { -36735, 10, -4 }, { 26439, 10, -4 }, { 15165, 10, -4 }, { 17762, 10, -4 }, { -32496, 10, -4 }, { -38182, 10, -4 }, { -38344, 10, -4 }, { -44009, 10, -4 }, { -441, 10, -2 } }, z { { -30369, 10, -4 }, { 2154, 10, -3 }, { 3044, 10, -4 }, { 3999, 10, -4 }, { -7477, 10, -4 }, { -2587, 10, -4 }, { -5715, 10, -4 }, { -411, 10, -4 }, { 19646, 10, -4 }, { 7915, 10, -4 }, { -162, 10, -3 }, { -3752, 10, -4 }, { 3911, 10, -4 }, { -5452, 10, -4 }, { -3917, 10, -4 }, { 1781, 10, -4 }, { 5609, 10, -4 }, { 3839, 10, -4 }, { -4287, 10, -4 }, { -2931, 10, -4 }, { -3526, 10, -4 }, { -13569, 10, -4 }, { 9613, 10, -4 }, { -9692, 10, -4 }, { 13491, 10, -4 }, { 7991, 10, -4 }, { -1418, 10, -3 }, { 9581, 10, -4 }, { -12917, 10, -4 }, { 10844, 10, -4 }, { -404, 10, -4 }, { -10098, 10, -4 }, { 3135, 10, -4 }, { 991, 10, -3 }, { -14175, 10, -4 }, { 3277, 10, -4 }, { 17271, 10, -4 }, { -1717, 10, -3 }, { 24081, 10, -4 }, { -23976, 10, -4 }, { 18422, 10, -4 }, { -21674, 10, -4 }, { 20587, 10, -4 }, { 58, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434D92100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 947422, 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 { 40681, 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 { "11513181 2 18059565854667874838", "12156800 1 11499653039699806383", "12422481 6 18121473805846743898", "12633257 1 17987806344356018929", "12788726 201 17473273552645514910", "13122387 1 18410846668931948398", "13140716 1 18195812001574904873", "14020679 6 17630872988717045584", "14028597 1 17632312150663541121", "15444296 8 16153695510109422519", "16120349 306 18340758351204808082", "17852330 134 18193253258625184717", "20028762 73 18198622331752150735", "20764821 26 18192728949000088182", "21344244 246 18339343229239574055", "3027735 51 18268125691653873437", "3298306 158 18412826875945007807", "338550 245 18335988656931179148", "5265222 85 18337964501429649652", "532947 4 18339637816260601085", "57091435 65 18337108947700839162", "6287921 2 18269829831028446698", "6433294 58 18123748652301697870", "9543594 6 18339644417535924054" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58369, 10, -2 }, { 952, 10, -2 }, { 654, 10, -2 }, { 167, 10, -2 }, { 443, 10, -2 }, { 651, 10, -2 }, { -57, 10, -2 }, { -196, 10, -2 }, { 4, 10, 0 }, { -543, 10, -2 }, { -96, 10, -2 }, { -111, 10, -2 }, { -77, 10, -2 }, { 39, 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 { 1265563, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3201, 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, 108, 213, 157, 180, 35, 33, 186, 41, 58, 202, 149, 203, 170, 57, 139, 181, 10, 207, 42, 94, 96, 155, 86, 23, 101, 81, 214, 134, 36, 223, 161, 211, 51, 184, 182, 142, 219, 193, 117, 218, 85, 112, 55, 52, 59, 205, 163, 171, 141, 200, 137, 97, 76, 122, 156, 118, 95, 153, 4, 16, 167, 98, 175, 34, 129, 82, 121, 166, 176, 164, 150, 160, 106, 178, 124, 194, 189, 148, 39, 80, 31, 40, 131, 100, 77, 222, 199, 37, 133, 201, 84, 46, 110, 15, 229, 3, 126, 209, 197, 5, 183, 113, 136, 24, 190, 64, 7, 208, 179, 102, 206, 143, 63, 169, 54, 147, 226, 2, 227, 138, 103, 75, 225, 187, 220, 105, 11, 9, 79, 196, 91, 107, 195, 78, 93, 145, 185, 18, 14, 216, 152, 159, 115, 127, 210, 154, 44, 188, 89, 224, 60, 49, 217, 144, 135, 25, 99, 212, 19, 120, 70, 29, 28, 17, 116, 27, 177, 88, 215, 198, 92, 68, 71, 221, 114, 125, 62, 38, 204, 47, 20, 56, 32, 173, 48, 128, 132, 162, 8, 87, 61, 13, 191, 6, 22, 53, 72, 151, 26, 83, 12, 130, 21, 45, 168, 69, 140, 50, 192, 73, 165, 43, 172, 65, 111, 174, 146, 30, 90, 104, 228, 67, 119, 158, 74, 109, 123, 230, 66 } } } } }, 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 0.91", "11 0.09", "12 0.08", "13 0.13", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.42", "2 -0.34", "20 -0.14", "21 0.63", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 1.16", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.17", "6 -0.43", "7 -0.57", "8 -0.52", "9 -0.52" } }, { 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 { 8, 10, 0 } }, { 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 { "8", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "6 11 12 13 14 16 17 rings", "6 15 18 22 23 24 25 rings", "6 20 27 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }