PC-Compounds ::= { { id { id cid 40182969 }, 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 }, element { s, f, f, f, o, o, o, 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, 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, 1, 1, 2, 3, 4, 5, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 32, 32, 33 }, aid2 { 6, 7, 8, 24, 31, 31, 31, 17, 15, 16, 18, 19, 22, 17, 23, 51, 30, 33, 13, 14, 17, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 20, 43, 44, 21, 45, 46, 21, 47, 48, 49, 50, 23, 25, 26, 29, 30, 28, 52, 27, 53, 28, 31, 54, 32, 55, 56, 33, 57, 58 }, order { double, double, single, single, single, single, single, double, 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, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 48868, 10, -4 }, { -43843, 10, -4 }, { -33179, 10, -4 }, { -22101, 10, -4 }, { 1108, 10, -4 }, { 52728, 10, -4 }, { 58079, 10, -4 }, { 34185, 10, -4 }, { -34135, 10, -4 }, { -12715, 10, -4 }, { 39605, 10, -4 }, { 7198, 10, -4 }, { 18857, 10, -4 }, { 12045, 10, -4 }, { 29595, 10, -4 }, { 23081, 10, -4 }, { -1699, 10, -4 }, { -4054, 10, -3 }, { -28201, 10, -4 }, { -40952, 10, -4 }, { -28602, 10, -4 }, { -33729, 10, -4 }, { -23241, 10, -4 }, { 43326, 10, -4 }, { -44007, 10, -4 }, { -2303, 10, -3 }, { -33308, 10, -4 }, { -43798, 10, -4 }, { 3854, 10, -3 }, { 43653, 10, -4 }, { -3309, 10, -3 }, { 34287, 10, -4 }, { 35016, 10, -4 }, { 1086, 10, -4 }, { 23445, 10, -4 }, { 1539, 10, -3 }, { 4, 10, -1 }, { 16118, 10, -4 }, { 25825, 10, -4 }, { 37944, 10, -4 }, { 2674, 10, -3 }, { 18881, 10, -4 }, { -50623, 10, -4 }, { -3449, 10, -3 }, { -17932, 10, -4 }, { -34259, 10, -4 }, { -49962, 10, -4 }, { -40953, 10, -4 }, { -19675, 10, -4 }, { -29046, 10, -4 }, { -13793, 10, -4 }, { -52239, 10, -4 }, { -15242, 10, -4 }, { -51899, 10, -4 }, { 38042, 10, -4 }, { 47248, 10, -4 }, { 30515, 10, -4 }, { 31818, 10, -4 } }, y { { 878, 10, -3 }, { -41267, 10, -4 }, { -37549, 10, -4 }, { -41112, 10, -4 }, { -5262, 10, -4 }, { 18393, 10, -4 }, { 4783, 10, -4 }, { 13876, 10, -4 }, { 20732, 10, -4 }, { 9963, 10, -4 }, { -29689, 10, -4 }, { 17684, 10, -4 }, { 13269, 10, -4 }, { 24543, 10, -4 }, { 566, 10, -3 }, { 16782, 10, -4 }, { 6004, 10, -4 }, { 30745, 10, -4 }, { 26762, 10, -4 }, { 43237, 10, -4 }, { 41746, 10, -4 }, { 7258, 10, -4 }, { 1816, 10, -4 }, { -5806, 10, -4 }, { -964, 10, -4 }, { -1185, 10, -3 }, { -20071, 10, -4 }, { -14629, 10, -4 }, { -528, 10, -3 }, { -18145, 10, -4 }, { -34683, 10, -4 }, { -16944, 10, -4 }, { -28784, 10, -4 }, { 24804, 10, -4 }, { 22263, 10, -4 }, { 722, 10, -3 }, { 26631, 10, -4 }, { 34349, 10, -4 }, { -4002, 10, -4 }, { 3785, 10, -4 }, { 22858, 10, -4 }, { 7494, 10, -4 }, { 27746, 10, -4 }, { 32487, 10, -4 }, { 23359, 10, -4 }, { 24345, 10, -4 }, { 43135, 10, -4 }, { 52468, 10, -4 }, { 44698, 10, -4 }, { 47775, 10, -4 }, { 19851, 10, -4 }, { 3155, 10, -4 }, { -16758, 10, -4 }, { -20857, 10, -4 }, { 4098, 10, -4 }, { -19279, 10, -4 }, { -16772, 10, -4 }, { -38158, 10, -4 } }, z { { -728, 10, -4 }, { 1082, 10, -4 }, { -17499, 10, -4 }, { 803, 10, -4 }, { -19229, 10, -4 }, { 937, 10, -3 }, { -11144, 10, -4 }, { -7959, 10, -4 }, { 7296, 10, -4 }, { -7794, 10, -4 }, { 6985, 10, -4 }, { -18391, 10, -4 }, { -27256, 10, -4 }, { -5605, 10, -4 }, { -1952, 10, -3 }, { 1554, 10, -4 }, { -15271, 10, -4 }, { -1197, 10, -4 }, { 19205, 10, -4 }, { 7574, 10, -4 }, { 16288, 10, -4 }, { 442, 10, -3 }, { -2991, 10, -4 }, { 7522, 10, -4 }, { 9038, 10, -4 }, { -5781, 10, -4 }, { -1165, 10, -4 }, { 6245, 10, -4 }, { 20567, 10, -4 }, { 1228, 10, -4 }, { -4144, 10, -4 }, { 26828, 10, -4 }, { 19669, 10, -4 }, { -24105, 10, -4 }, { -31583, 10, -4 }, { -35721, 10, -4 }, { 1513, 10, -4 }, { -8439, 10, -4 }, { -16062, 10, -4 }, { -26351, 10, -4 }, { 9894, 10, -4 }, { 5539, 10, -4 }, { -4237, 10, -4 }, { -10164, 10, -4 }, { 20901, 10, -4 }, { 2801, 10, -3 }, { 13826, 10, -4 }, { 1712, 10, -4 }, { 1064, 10, -3 }, { 25399, 10, -4 }, { -569, 10, -3 }, { 14825, 10, -4 }, { -11438, 10, -4 }, { 9933, 10, -4 }, { 26022, 10, -4 }, { -8949, 10, -4 }, { 36988, 10, -4 }, { 24101, 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 "026524B900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 882755, 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 { 50765, 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 { "10010297 198 17531828861011957868", "10928967 22 17750791043911737418", "11049842 53 17907332899271500045", "11513181 2 18342740728253765550", "11552529 35 18411973684933727724", "12107183 9 18048599214059748880", "12422481 6 17608938581613772709", "12596602 18 18270683194312899480", "12633257 1 18120366562908198874", "12788726 201 18266193879778189379", "12892183 10 18342452677607634644", "13583140 156 18059561529635625256", "13726171 33 17845675719097586136", "14040222 75 14158622247057647590", "14784336 7 17691399033594237919", "14950920 106 18340189805452150058", "15250474 111 18334853943920379938", "15347590 135 17907293604721606256", "15484559 13 14790476743277295276", "15537594 2 18113060449997244206", "161222 619 16241786977473177461", "16728300 4 17969225534639429681", "17818456 19 18338238163406609433", "1813 80 16733273348129538532", "19315092 285 17973699644435737610", "20554085 129 17841991084192613633", "20764821 26 16805620174060790314", "21033648 29 16702019730041557032", "21703447 108 17982438593045094937", "23366157 5 17114953747994833941", "23559900 14 17986981637345787221", "3044373 233 15792005611255084696", "3117164 225 18267305322529935360", "3737641 26 18041558040928188962", "3886686 26 18193279585656830851", "460360 51 18040999492778137453", "463206 1 17758677041489847914", "66674814 147 17603861264981980530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62362, 10, -2 }, { 1231, 10, -2 }, { 548, 10, -2 }, { 224, 10, -2 }, { 644, 10, -2 }, { 285, 10, -2 }, { 5, 10, -2 }, { 48, 10, -2 }, { -416, 10, -2 }, { -779, 10, -2 }, { -101, 10, -2 }, { 178, 10, -2 }, { -32, 10, -2 }, { -42, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1325124, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3501, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 142, 57, 111, 93, 68, 19, 18, 108, 70, 103, 1, 84, 134, 115, 86, 42, 94, 52, 23, 90, 100, 89, 37, 98, 60, 102, 5, 20, 66, 118, 136, 72, 85, 77, 83, 58, 116, 28, 121, 14, 49, 87, 88, 8, 24, 74, 113, 10, 131, 143, 56, 128, 139, 75, 124, 110, 80, 62, 47, 33, 32, 92, 26, 22, 25, 38, 35, 130, 106, 45, 132, 76, 109, 96, 126, 120, 97, 59, 44, 61, 6, 69, 135, 71, 41, 107, 91, 48, 140, 117, 101, 43, 17, 54, 27, 129, 119, 141, 73, 125, 30, 50, 127, 55, 81, 39, 99, 46, 31, 29, 21, 13, 137, 9, 112, 63, 82, 123, 78, 40, 65, 105, 133, 12, 11, 104, 95, 15, 51, 36, 114, 34, 16, 122, 67, 7, 64, 79, 3, 138, 53, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 1.45", "10 -0.55", "11 -0.62", "12 0.06", "15 0.36", "16 0.36", "17 0.57", "18 0.37", "19 0.37", "2 -0.34", "22 0.1", "23 0.12", "24 -0.01", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.16", "31 1.16", "32 -0.15", "33 0.16", "4 -0.34", "5 -0.57", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.65", "7 -0.65", "8 -0.85", "9 -0.84" } }, { 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 { 92, 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 { "10", "1 10 donor", "1 11 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "5 9 18 19 20 21 rings", "6 11 24 29 30 32 33 rings", "6 22 23 25 26 27 28 rings", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 33, 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 2 } } }