PC-Compounds ::= { { id { id cid 55432870 }, 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 { f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 20, 21, 24, 9, 25, 7, 8, 9, 25, 43, 44, 10, 26, 27, 11, 12, 14, 28, 29, 30, 16, 31, 17, 32, 15, 18, 19, 15, 33, 34, 20, 35, 20, 36, 22, 37, 23, 38, 22, 23, 39, 40, 25, 41, 42 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 9, lbottom 33, right 15, rtop 34, rbottom 13, parity opposite, type planar } }, 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 { { 81771, 10, -4 }, { -57891, 10, -4 }, { 2293, 10, -3 }, { -79552, 10, -4 }, { 30484, 10, -4 }, { -87183, 10, -4 }, { 27448, 10, -4 }, { 4383, 10, -3 }, { 20734, 10, -4 }, { 30249, 10, -4 }, { 5484, 10, -3 }, { 45637, 10, -4 }, { -17678, 10, -4 }, { 6635, 10, -4 }, { -3404, 10, -4 }, { 67656, 10, -4 }, { 58452, 10, -4 }, { -21468, 10, -4 }, { -27403, 10, -4 }, { 69462, 10, -4 }, { -44706, 10, -4 }, { -3498, 10, -3 }, { -40917, 10, -4 }, { -66682, 10, -4 }, { -78264, 10, -4 }, { 17008, 10, -4 }, { 33393, 10, -4 }, { 2891, 10, -3 }, { 23159, 10, -4 }, { 40219, 10, -4 }, { 54045, 10, -4 }, { 37269, 10, -4 }, { 5047, 10, -4 }, { -1273, 10, -4 }, { 76232, 10, -4 }, { 59861, 10, -4 }, { -14257, 10, -4 }, { -24629, 10, -4 }, { -37881, 10, -4 }, { -48176, 10, -4 }, { -70567, 10, -4 }, { -61727, 10, -4 }, { -85874, 10, -4 }, { -95457, 10, -4 } }, y { { -14522, 10, -4 }, { 5526, 10, -4 }, { -9921, 10, -4 }, { 1956, 10, -4 }, { 6308, 10, -4 }, { -15704, 10, -4 }, { 1983, 10, -3 }, { 888, 10, -4 }, { -1492, 10, -4 }, { 30371, 10, -4 }, { 9443, 10, -4 }, { -12874, 10, -4 }, { 796, 10, -4 }, { 869, 10, -4 }, { -899, 10, -4 }, { 4238, 10, -4 }, { -18079, 10, -4 }, { 83, 10, -2 }, { -5114, 10, -4 }, { -9523, 10, -4 }, { 3979, 10, -4 }, { 9891, 10, -4 }, { -3523, 10, -4 }, { -508, 10, -3 }, { -5667, 10, -4 }, { 20749, 10, -4 }, { 21703, 10, -4 }, { 40369, 10, -4 }, { 29358, 10, -4 }, { 29884, 10, -4 }, { 20202, 10, -4 }, { -19799, 10, -4 }, { 3342, 10, -4 }, { -3801, 10, -4 }, { 10893, 10, -4 }, { -28786, 10, -4 }, { 13247, 10, -4 }, { -10957, 10, -4 }, { 1578, 10, -3 }, { -8059, 10, -4 }, { -3221, 10, -4 }, { -14866, 10, -4 }, { -21867, 10, -4 }, { -17261, 10, -4 } }, z { { 7388, 10, -4 }, { 1709, 10, -4 }, { -14999, 10, -4 }, { 17199, 10, -4 }, { 239, 10, -4 }, { 457, 10, -3 }, { 5222, 10, -4 }, { 2103, 10, -4 }, { -6299, 10, -4 }, { -5288, 10, -4 }, { 2496, 10, -4 }, { 3496, 10, -4 }, { -7425, 10, -4 }, { -1939, 10, -4 }, { -10654, 10, -4 }, { 4287, 10, -4 }, { 5286, 10, -4 }, { 3707, 10, -4 }, { -15491, 10, -4 }, { 5681, 10, -4 }, { -1291, 10, -4 }, { 6774, 10, -4 }, { -12424, 10, -4 }, { -2013, 10, -4 }, { 7664, 10, -4 }, { 8287, 10, -4 }, { 14243, 10, -4 }, { -1031, 10, -4 }, { -13588, 10, -4 }, { -9681, 10, -4 }, { 1704, 10, -4 }, { 3537, 10, -4 }, { 8486, 10, -4 }, { -20917, 10, -4 }, { 4644, 10, -4 }, { 6436, 10, -4 }, { 10147, 10, -4 }, { -24231, 10, -4 }, { 15434, 10, -4 }, { -19108, 10, -4 }, { -12088, 10, -4 }, { -1556, 10, -4 }, { -3389, 10, -4 }, { 10232, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034DD6A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 884184, 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 { 30454, 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 { "10 15 17989207061738816051", "10162869 55 17632285797124163437", "10299344 5 18343018908435736327", "106641 1 18408603686126504354", "10688039 33 18187079517261535420", "11135609 127 10159400025508731250", "11456790 92 17632579353147584819", "11638347 137 18335422356982823475", "11646440 116 16056881338135684818", "11724838 91 18060134362345139839", "12166972 35 17894915143823127909", "12236239 1 17989198266415940316", "12516196 113 16805321093606827700", "12616971 3 18130500916316602709", "13073987 5 17059786503062455475", "13533116 47 18333731325115285457", "13668630 136 16008751316642694515", "13673619 4 17603865589692423884", "13685833 64 18040715861638088412", "13885169 127 17676483913918787093", "14170010 4 18408037429750209876", "14251764 18 18060699502895399077", "14251764 46 17385724695298370011", "14341114 176 18411415116343041564", "14729087 3 14620795990405925563", "14849402 71 18270959167542570704", "14931854 50 11818989664916500085", "15419008 47 17458053872571472965", "15690457 1 18113335328078371979", "15716309 27 18335138709016203671", "1577012 14 17917706963183435756", "16120349 18 17458349680333630156", "19301679 30 18197497325546632534", "2026 5 16516797062516072922", "21033648 29 17604407670669019764", "21150785 3 10665225960768510531", "21267235 1 18411980222950021286", "21781055 127 16773258243788068816", "21792934 111 18131064927617822793", "246663 6 17603587417392504570", "3178227 256 18409731763803617490", "33532 11 17967810526934664650", "34797466 226 16587746447806769020", "3545911 37 17346880043935636332", "3633792 109 9150904883784391413", "4093350 32 14764355903054501342", "5104073 3 17845363513428515179", "5385378 56 16415485908926616262", "5758199 1 15410897353802467543", "5937810 71 11383570954108034491", "59682541 35 17918273186424033059", "59755656 215 16370723712401497651", "59755656 520 18335695070558865007" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47964, 10, -2 }, { 2507, 10, -2 }, { 177, 10, -2 }, { 116, 10, -2 }, { 2179, 10, -2 }, { 89, 10, -2 }, { 16, 10, -2 }, { -1002, 10, -2 }, { -1029, 10, -2 }, { -272, 10, -2 }, { -8, 10, -2 }, { 119, 10, -2 }, { -12, 10, -2 }, { -63, 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 { 1010283, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2706, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 130, 173, 61, 17, 100, 167, 182, 156, 185, 115, 148, 87, 112, 64, 15, 140, 111, 186, 116, 101, 99, 170, 10, 180, 165, 80, 174, 168, 155, 102, 120, 23, 145, 128, 187, 96, 162, 164, 178, 14, 89, 31, 160, 73, 30, 28, 25, 127, 49, 121, 88, 47, 71, 57, 113, 144, 171, 161, 60, 129, 79, 124, 74, 149, 181, 52, 90, 141, 56, 72, 66, 94, 97, 139, 131, 53, 104, 175, 59, 176, 107, 22, 9, 117, 5, 147, 84, 37, 103, 40, 46, 70, 142, 16, 50, 153, 2, 125, 114, 75, 135, 108, 77, 110, 126, 35, 151, 18, 76, 82, 136, 85, 68, 98, 119, 166, 32, 44, 133, 91, 106, 48, 123, 69, 177, 92, 105, 163, 55, 134, 83, 109, 7, 159, 184, 132, 62, 179, 95, 54, 183, 8, 42, 146, 27, 158, 67, 86, 13, 34, 169, 43, 154, 118, 41, 3, 150, 45, 137, 4, 81, 93, 26, 19, 39, 143, 21, 172, 157, 152, 36, 29, 51, 78, 11, 20, 12, 138, 38, 24, 122, 58, 65, 63, 33, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "11 -0.15", "12 -0.15", "13 0.03", "14 -0.14", "15 -0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.19", "21 0.08", "22 -0.15", "23 -0.15", "24 0.34", "25 0.57", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.37", "44 0.37", "5 -0.48", "6 -0.8", "7 0.3", "8 0.12", "9 0.62" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 13 18 19 21 22 23 rings", "6 8 11 12 16 17 20 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }