PC-Compounds ::= { { id { id cid 54644052 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 11, 13, 16, 48, 18, 29, 33, 10, 18, 45, 8, 17, 19, 18, 21, 50, 9, 20, 12, 13, 34, 14, 15, 35, 14, 36, 37, 16, 38, 39, 40, 17, 41, 42, 43, 44, 46, 47, 20, 49, 22, 23, 24, 25, 26, 27, 51, 28, 52, 30, 53, 31, 54, 29, 55, 29, 56, 32, 57, 32, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 14, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 16, bottom 10, below 38, parity counterclockwise, 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 }, conformers { { x { { -7543, 10, -4 }, { -1265, 10, -3 }, { 35829, 10, -4 }, { 98356, 10, -4 }, { 20587, 10, -4 }, { -40103, 10, -4 }, { 42939, 10, -4 }, { -46414, 10, -4 }, { -5647, 10, -3 }, { 8705, 10, -4 }, { -11946, 10, -4 }, { 5333, 10, -4 }, { -3311, 10, -4 }, { -496, 10, -4 }, { -16963, 10, -4 }, { -364, 10, -4 }, { -28107, 10, -4 }, { 33505, 10, -4 }, { -45925, 10, -4 }, { -56309, 10, -4 }, { 57023, 10, -4 }, { -65592, 10, -4 }, { 64945, 10, -4 }, { 62991, 10, -4 }, { -61623, 10, -4 }, { -78623, 10, -4 }, { 78835, 10, -4 }, { 7688, 10, -3 }, { 84802, 10, -4 }, { -70687, 10, -4 }, { -87686, 10, -4 }, { -83718, 10, -4 }, { 1038, 10, -2 }, { 10937, 10, -4 }, { -20115, 10, -4 }, { 14162, 10, -4 }, { -207, 10, -3 }, { -1173, 10, -3 }, { -3963, 10, -4 }, { 7475, 10, -4 }, { -20423, 10, -4 }, { -8771, 10, -4 }, { 5455, 10, -4 }, { 495, 10, -3 }, { 19511, 10, -4 }, { -25042, 10, -4 }, { -31877, 10, -4 }, { -10536, 10, -4 }, { -42282, 10, -4 }, { 39326, 10, -4 }, { 60421, 10, -4 }, { 57529, 10, -4 }, { -51513, 10, -4 }, { -81946, 10, -4 }, { 84955, 10, -4 }, { 8087, 10, -3 }, { -67593, 10, -4 }, { -97836, 10, -4 }, { -90775, 10, -4 }, { 114693, 10, -4 }, { 100708, 10, -4 }, { 101489, 10, -4 } }, y { { 6407, 10, -4 }, { -19762, 10, -4 }, { -11362, 10, -4 }, { -2936, 10, -4 }, { -52, 10, -3 }, { 18842, 10, -4 }, { 1664, 10, -4 }, { 24948, 10, -4 }, { 1709, 10, -3 }, { -499, 10, -3 }, { 15008, 10, -4 }, { 4673, 10, -4 }, { -6419, 10, -4 }, { 17752, 10, -4 }, { 27919, 10, -4 }, { -15208, 10, -4 }, { 25209, 10, -4 }, { -412, 10, -3 }, { 6936, 10, -4 }, { 6017, 10, -4 }, { 489, 10, -4 }, { -4796, 10, -4 }, { 703, 10, -3 }, { -7207, 10, -4 }, { -17688, 10, -4 }, { -2472, 10, -4 }, { 5875, 10, -4 }, { -8363, 10, -4 }, { -1822, 10, -4 }, { -28258, 10, -4 }, { -1304, 10, -3 }, { -25934, 10, -4 }, { -10961, 10, -4 }, { -14808, 10, -4 }, { 10064, 10, -4 }, { 6791, 10, -4 }, { -37, 10, -4 }, { -10831, 10, -4 }, { 23957, 10, -4 }, { 2331, 10, -3 }, { 34819, 10, -4 }, { 32875, 10, -4 }, { -24023, 10, -4 }, { -9682, 10, -4 }, { 6107, 10, -4 }, { 185, 10, -2 }, { 34527, 10, -4 }, { -25356, 10, -4 }, { 568, 10, -4 }, { 7426, 10, -4 }, { 1306, 10, -3 }, { -12555, 10, -4 }, { -19863, 10, -4 }, { 7501, 10, -4 }, { 10994, 10, -4 }, { -14492, 10, -4 }, { -38303, 10, -4 }, { -11233, 10, -4 }, { -34163, 10, -4 }, { -10738, 10, -4 }, { -21427, 10, -4 }, { -6809, 10, -4 } }, z { { -6627, 10, -4 }, { -19336, 10, -4 }, { 14275, 10, -4 }, { -1722, 10, -4 }, { 695, 10, -4 }, { -5955, 10, -4 }, { -3914, 10, -4 }, { 4205, 10, -4 }, { 7894, 10, -4 }, { 7634, 10, -4 }, { 3929, 10, -4 }, { 19018, 10, -4 }, { -1859, 10, -4 }, { 13689, 10, -4 }, { -2389, 10, -4 }, { -13964, 10, -4 }, { -12493, 10, -4 }, { 4624, 10, -4 }, { -9049, 10, -4 }, { -125, 10, -4 }, { -336, 10, -3 }, { 748, 10, -4 }, { -12795, 10, -4 }, { 6626, 10, -4 }, { -2801, 10, -4 }, { 5146, 10, -4 }, { -12245, 10, -4 }, { 7177, 10, -4 }, { -2258, 10, -4 }, { -1954, 10, -4 }, { 5994, 10, -4 }, { 2443, 10, -4 }, { 8746, 10, -4 }, { 11993, 10, -4 }, { 9333, 10, -4 }, { 25163, 10, -4 }, { 25611, 10, -4 }, { 3659, 10, -4 }, { 2203, 10, -3 }, { 8591, 10, -4 }, { 5396, 10, -4 }, { -7746, 10, -4 }, { -11096, 10, -4 }, { -21779, 10, -4 }, { -6924, 10, -4 }, { -20581, 10, -4 }, { -16843, 10, -4 }, { -27004, 10, -4 }, { -16992, 10, -4 }, { -11474, 10, -4 }, { -20627, 10, -4 }, { 14267, 10, -4 }, { -6159, 10, -4 }, { 7931, 10, -4 }, { -19621, 10, -4 }, { 15189, 10, -4 }, { -4692, 10, -4 }, { 9411, 10, -4 }, { 3107, 10, -4 }, { 7657, 10, -4 }, { 7816, 10, -4 }, { 18615, 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 "0341CD5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831385, 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 { 55877, 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 { "10076449 9 18130791174079141490", "10162869 55 17313104164423959722", "10674148 151 11959723859844114038", "11478447 183 18040992960855391383", "11497681 19 18041275487297683934", "12082328 90 18201158762926641269", "12107183 9 11959726075388082665", "12144603 126 17967814908761324185", "13422730 43 18334289856296497688", "1361 4 18337953381063013995", "13673619 4 18202279221632555849", "13690498 29 17967523576887397597", "14279260 333 16128383635868067823", "15461852 350 18335425643328760332", "15728490 51 18334013895889100191", "16992787 43 15554452881664038166", "18335252 98 18272373053506308622", "18608769 82 18273494580746053998", "20105231 36 16917071053476343126", "21150785 3 18113338617400425712", "21781051 124 18272370897274308226", "21792965 131 17095509695968788194", "21927370 108 16917074339184749936", "23569917 315 18339647720931017410", "23729398 52 18045230581427711293", "2747138 104 17917706903048586809", "3178227 256 17203610397423380443", "335507 130 18343301474629513806", "3525247 94 18261949649706869922", "395649 100 17603872242760536283", "4339292 15 18342165692356389799", "437795 160 18409438199253234736", "5381727 24 18259701182660945738", "54039377 194 18187930625492673147", "58260988 521 17988646311262474479", "999808 66 17632578249615289021" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63074, 10, -2 }, { 3264, 10, -2 }, { 257, 10, -2 }, { 131, 10, -2 }, { 3683, 10, -2 }, { 56, 10, -2 }, { -3, 10, -2 }, { -1716, 10, -2 }, { 169, 10, -2 }, { -623, 10, -2 }, { -28, 10, -2 }, { 77, 10, -2 }, { 2, 10, -2 }, { -97, 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 { 1341081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3493, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 31, 54, 21, 42, 25, 24, 34, 44, 55, 53, 48, 36, 32, 50, 40, 33, 18, 52, 41, 8, 30, 9, 5, 49, 38, 39, 4, 37, 29, 10, 46, 28, 27, 35, 7, 47, 45, 22, 16, 15, 51, 11, 12, 13, 17, 20, 26, 23, 2, 14, 6, 19, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.56", "10 0.3", "11 0.28", "13 0.28", "16 0.28", "17 0.26", "18 0.69", "19 -0.3", "2 -0.68", "20 0.17", "21 0.12", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.36", "45 0.37", "48 0.4", "49 0.15", "5 -0.73", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.31", "7 -0.55", "8 -0.42", "9 -0.23" } }, { 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 { 112, 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 8 9 19 20 rings", "6 1 10 11 12 13 14 rings", "6 21 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings" } } }, count { heavy-atom 33, 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 3 } } }