PC-Compounds ::= { { id { id cid 68976557 }, 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 }, element { o, o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 24, 28, 11, 19, 8, 11, 33, 14, 44, 45, 9, 10, 11, 12, 13, 15, 14, 17, 12, 29, 13, 30, 31, 32, 20, 18, 34, 19, 21, 22, 23, 35, 19, 36, 25, 38, 24, 37, 26, 39, 25, 40, 27, 41, 27, 42, 43, 46, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 7, lbottom 34, right 18, rtop 19, rbottom 36, parity any, 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, 45, 46, 47, 48 }, conformers { { x { { 84201, 10, -4 }, { -46607, 10, -4 }, { 45262, 10, -4 }, { -43577, 10, -4 }, { -48923, 10, -4 }, { -24773, 10, -4 }, { 2882, 10, -4 }, { -56864, 10, -4 }, { -1927, 10, -3 }, { -16448, 10, -4 }, { -39188, 10, -4 }, { -5443, 10, -4 }, { -2622, 10, -4 }, { -59467, 10, -4 }, { 17302, 10, -4 }, { 50546, 10, -4 }, { -67429, 10, -4 }, { 26465, 10, -4 }, { 41016, 10, -4 }, { -72636, 10, -4 }, { 63044, 10, -4 }, { 4701, 10, -3 }, { -80598, 10, -4 }, { 72005, 10, -4 }, { -83201, 10, -4 }, { 55973, 10, -4 }, { 68471, 10, -4 }, { 92868, 10, -4 }, { -25566, 10, -4 }, { -20277, 10, -4 }, { -1332, 10, -4 }, { 3442, 10, -4 }, { -3651, 10, -3 }, { 20638, 10, -4 }, { -66315, 10, -4 }, { 23461, 10, -4 }, { 65903, 10, -4 }, { -74811, 10, -4 }, { 37548, 10, -4 }, { -88836, 10, -4 }, { -93454, 10, -4 }, { 53249, 10, -4 }, { 74948, 10, -4 }, { -51115, 10, -4 }, { -39252, 10, -4 }, { 102109, 10, -4 }, { 9561, 10, -3 }, { 88634, 10, -4 } }, y { { -7851, 10, -4 }, { 21297, 10, -4 }, { 2358, 10, -3 }, { -1955, 10, -4 }, { -29902, 10, -4 }, { 13271, 10, -4 }, { 16936, 10, -4 }, { -684, 10, -3 }, { 25111, 10, -4 }, { 3262, 10, -4 }, { 11343, 10, -4 }, { 26942, 10, -4 }, { 5096, 10, -4 }, { -20509, 10, -4 }, { 18838, 10, -4 }, { 772, 10, -4 }, { 2256, 10, -4 }, { 8934, 10, -4 }, { 12115, 10, -4 }, { -25085, 10, -4 }, { 1811, 10, -4 }, { -10938, 10, -4 }, { -2318, 10, -4 }, { -8861, 10, -4 }, { -15988, 10, -4 }, { -21608, 10, -4 }, { -2057, 10, -3 }, { -19141, 10, -4 }, { 33014, 10, -4 }, { -593, 10, -3 }, { 36227, 10, -4 }, { -2839, 10, -4 }, { -9169, 10, -4 }, { 29173, 10, -4 }, { 12967, 10, -4 }, { -1461, 10, -4 }, { 10869, 10, -4 }, { -3571, 10, -3 }, { -12039, 10, -4 }, { 4752, 10, -4 }, { -19548, 10, -4 }, { -30692, 10, -4 }, { -29226, 10, -4 }, { -39759, 10, -4 }, { -27098, 10, -4 }, { -16601, 10, -4 }, { -212, 10, -2 }, { -27922, 10, -4 } }, z { { 9247, 10, -4 }, { -677, 10, -4 }, { -686, 10, -4 }, { 202, 10, -4 }, { 2152, 10, -4 }, { -58, 10, -3 }, { -788, 10, -4 }, { 714, 10, -4 }, { 4329, 10, -4 }, { -5593, 10, -4 }, { -445, 10, -4 }, { 4225, 10, -4 }, { -5696, 10, -4 }, { 1666, 10, -4 }, { -895, 10, -4 }, { -2224, 10, -4 }, { 254, 10, -4 }, { -1767, 10, -4 }, { -1589, 10, -4 }, { 2158, 10, -4 }, { 3884, 10, -4 }, { -8929, 10, -4 }, { 749, 10, -4 }, { 3287, 10, -4 }, { 1701, 10, -4 }, { -9525, 10, -4 }, { -342, 10, -3 }, { 8245, 10, -4 }, { 8335, 10, -4 }, { -9928, 10, -4 }, { 8118, 10, -4 }, { -9969, 10, -4 }, { 984, 10, -4 }, { -251, 10, -4 }, { -543, 10, -4 }, { -1871, 10, -4 }, { 9178, 10, -4 }, { 2901, 10, -4 }, { -14138, 10, -4 }, { 379, 10, -4 }, { 2082, 10, -4 }, { -14822, 10, -4 }, { -4288, 10, -4 }, { 2816, 10, -4 }, { 157, 10, -3 }, { 13541, 10, -4 }, { -2158, 10, -4 }, { 13239, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041C7FAD00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1144367, 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 { 45674, 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 { "10369192 42 8358262532110594977", "10625338 86 14261352427433961834", "10677351 14 18333456443383444740", "11135609 99 18411699902881878102", "11409948 41 15213567938152722266", "11409948 8 18272357691436517480", "11524674 6 17132120182431488111", "117089 54 17985842427969102470", "11991303 11 14129346238493240193", "13248334 5 17978511172208884745", "13383668 362 18199455740581785744", "13685833 64 18412826880582944444", "13885169 127 18410011001587955965", "13911987 19 13406791125966264353", "14178184 131 18130503141120783367", "14211702 104 18343029877834906150", "14216079 64 18411983572359990831", "14251757 52 9799693683910534124", "14420673 8 18336830892467538435", "14556957 393 15140966110653201543", "15064981 194 8645902538747128116", "15188451 53 18333732412301226092", "15198563 99 16370990903023747509", "15230672 131 18187919561503859979", "15347591 1 18411419505732072544", "15352257 5 18411140251110035271", "15419008 91 18262777640874068621", "15510800 12 18059305270522361462", "1754911 235 11097854108085070011", "18335252 98 18339644546290237608", "18603816 31 17632004352412827167", "18608769 82 18341890792753296642", "18643901 69 17967532372589639741", "19841028 212 18335419097524372920", "20028762 73 18412547596177114102", "2026 5 18334011657620912675", "20281389 69 10375881761999834477", "20721686 124 11819267846550880808", "21095123 293 12103559806073591474", "21130935 74 18272091586639426312", "21197605 99 18343022173629402382", "21267235 1 18413673496157523988", "21424621 283 11095889263299505941", "21792934 111 18131061632681801849", "23522609 53 18051167871319210873", "23528940 14 18262230008066157602", "23559900 14 18266737073367807185", "23576562 1 12252769065838116115", "3383291 50 18410293622587991259", "439807 62 18409731772161177164", "4461854 278 17632857534507450118", "44802255 64 11963397336424493049", "504579 68 14201399382744380200", "5104073 3 17917715694820475632", "5470011 282 17749114438770495692", "5718773 13 18410012147599853737", "5719381 82 18259703397777374107", "5758199 1 12535629370964404917", "58083652 198 16056584470587581457", "59682541 35 18131060534023904362", "59682541 52 14634867536023423280", "6138700 20 18335702763250993251", "636775 72 10087642602687916947", "636775 8 18341341015865174630", "6691757 9 15697703861895374845", "6698420 124 17409376074532868320", "9831232 110 18338520742453503950", "9962374 69 18411412951911580932", "9980921 7 11743839141371463667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 2957, 10, -2 }, { 316, 10, -2 }, { 77, 10, -2 }, { 98, 10, -1 }, { 22, 10, -2 }, { 2, 10, -2 }, { 2561, 10, -2 }, { -476, 10, -2 }, { -134, 10, -2 }, { -2, 10, -1 }, { 81, 10, -2 }, { 15, 10, -2 }, { 25, 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 { 1190228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 298, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 173, 122, 99, 51, 67, 19, 11, 179, 126, 98, 41, 78, 156, 132, 50, 116, 143, 171, 178, 153, 125, 5, 174, 70, 47, 149, 54, 66, 161, 85, 80, 96, 186, 97, 124, 10, 22, 119, 105, 32, 40, 137, 72, 120, 64, 59, 53, 140, 39, 118, 68, 160, 46, 164, 150, 95, 2, 49, 102, 117, 112, 61, 88, 1, 167, 155, 181, 73, 77, 92, 44, 180, 28, 63, 175, 65, 170, 18, 36, 55, 138, 57, 145, 52, 83, 21, 110, 25, 166, 93, 71, 111, 9, 33, 172, 84, 168, 94, 14, 115, 62, 27, 48, 101, 108, 89, 158, 12, 163, 121, 79, 7, 144, 142, 60, 123, 128, 56, 35, 17, 42, 37, 130, 20, 87, 147, 38, 127, 13, 139, 69, 134, 24, 76, 165, 113, 74, 176, 29, 8, 86, 184, 4, 58, 45, 82, 26, 30, 81, 106, 31, 103, 146, 157, 189, 177, 90, 136, 23, 43, 131, 182, 152, 109, 114, 183, 75, 133, 91, 100, 154, 135, 148, 6, 162, 34, 107, 169, 129, 141, 16, 151, 188, 15, 185, 187, 159, 190, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.36", "10 -0.15", "11 0.54", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.18", "16 0.09", "17 -0.15", "18 -0.14", "19 0.47", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "5 -0.9", "6 0.09", "7 0.03", "8 0.12", "9 -0.15" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 16 21 22 24 26 27 rings", "6 6 7 9 10 12 13 rings", "6 8 14 17 20 23 25 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }