PC-Compounds ::= { { id { id cid 445588 }, 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, 63, 64 }, element { o, o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 23, 29, 64, 23, 24, 59, 5, 7, 10, 11, 6, 30, 31, 8, 32, 33, 9, 12, 9, 34, 35, 13, 36, 37, 38, 39, 40, 41, 14, 42, 43, 44, 45, 15, 46, 16, 17, 19, 47, 48, 49, 50, 20, 21, 22, 51, 21, 52, 23, 53, 54, 55, 56, 57, 58, 25, 26, 27, 60, 28, 61, 29, 62, 29, 63 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 20, top 21, bottom 22, below 51, parity any, type tetrahedral }, planar { left 12, ltop 7, lbottom 42, right 14, rtop 46, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 17, right 16, rtop 47, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 52, right 21, rtop 55, rbottom 18, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 37565, 10, -4 }, { 58888, 10, -4 }, { 48326, 10, -4 }, { -63105, 10, -4 }, { -74295, 10, -4 }, { -71401, 10, -4 }, { -49029, 10, -4 }, { -58397, 10, -4 }, { -47065, 10, -4 }, { -64635, 10, -4 }, { -65634, 10, -4 }, { -38002, 10, -4 }, { -33774, 10, -4 }, { -27419, 10, -4 }, { -15989, 10, -4 }, { -5547, 10, -4 }, { -15992, 10, -4 }, { 28648, 10, -4 }, { 6195, 10, -4 }, { 41057, 10, -4 }, { 1596, 10, -3 }, { 29933, 10, -4 }, { 41886, 10, -4 }, { 51016, 10, -4 }, { 57631, 10, -4 }, { 46978, 10, -4 }, { 60284, 10, -4 }, { 49631, 10, -4 }, { 56284, 10, -4 }, { -75383, 10, -4 }, { -83987, 10, -4 }, { -70792, 10, -4 }, { -79606, 10, -4 }, { -55475, 10, -4 }, { -60179, 10, -4 }, { -74907, 10, -4 }, { -62194, 10, -4 }, { -58129, 10, -4 }, { -5901, 10, -3 }, { -64045, 10, -4 }, { -75923, 10, -4 }, { -38587, 10, -4 }, { -33766, 10, -4 }, { -25367, 10, -4 }, { -31917, 10, -4 }, { -27147, 10, -4 }, { -5764, 10, -4 }, { -24933, 10, -4 }, { -16128, 10, -4 }, { -7551, 10, -4 }, { 28636, 10, -4 }, { 7429, 10, -4 }, { 50178, 10, -4 }, { 41322, 10, -4 }, { 14945, 10, -4 }, { 21349, 10, -4 }, { 39003, 10, -4 }, { 30336, 10, -4 }, { 51594, 10, -4 }, { 6079, 10, -3 }, { 41765, 10, -4 }, { 65477, 10, -4 }, { 46491, 10, -4 }, { 63546, 10, -4 } }, y { { -13826, 10, -4 }, { 47248, 10, -4 }, { -5388, 10, -4 }, { 1949, 10, -4 }, { 7816, 10, -4 }, { 22124, 10, -4 }, { 5327, 10, -4 }, { 22729, 10, -4 }, { 14573, 10, -4 }, { 7698, 10, -4 }, { -13316, 10, -4 }, { -1865, 10, -4 }, { 18103, 10, -4 }, { -6413, 10, -4 }, { -13716, 10, -4 }, { -18101, 10, -4 }, { -16485, 10, -4 }, { -36764, 10, -4 }, { -25382, 10, -4 }, { -28275, 10, -4 }, { -29201, 10, -4 }, { -5053, 10, -3 }, { -15063, 10, -4 }, { 8046, 10, -4 }, { 16232, 10, -4 }, { 12717, 10, -4 }, { 29473, 10, -4 }, { 25957, 10, -4 }, { 34334, 10, -4 }, { 1709, 10, -4 }, { 7405, 10, -4 }, { 28637, 10, -4 }, { 25967, 10, -4 }, { 33275, 10, -4 }, { 19192, 10, -4 }, { 6511, 10, -4 }, { 18371, 10, -4 }, { 2602, 10, -4 }, { -18318, 10, -4 }, { -17952, 10, -4 }, { -1549, 10, -3 }, { -3179, 10, -4 }, { 28557, 10, -4 }, { 17478, 10, -4 }, { 11958, 10, -4 }, { -5604, 10, -4 }, { -1599, 10, -3 }, { -22214, 10, -4 }, { -7037, 10, -4 }, { -22153, 10, -4 }, { -38517, 10, -4 }, { -2791, 10, -3 }, { -33847, 10, -4 }, { -26393, 10, -4 }, { -26779, 10, -4 }, { -56847, 10, -4 }, { -5567, 10, -3 }, { -49637, 10, -4 }, { -8089, 10, -4 }, { 12545, 10, -4 }, { 6888, 10, -4 }, { 35897, 10, -4 }, { 29702, 10, -4 }, { 51578, 10, -4 } }, z { { -12603, 10, -4 }, { -7435, 10, -4 }, { 6475, 10, -4 }, { -5471, 10, -4 }, { 3564, 10, -4 }, { 7736, 10, -4 }, { -19, 10, -4 }, { 15607, 10, -4 }, { 9716, 10, -4 }, { -19743, 10, -4 }, { -6019, 10, -4 }, { -6189, 10, -4 }, { 15986, 10, -4 }, { 712, 10, -4 }, { -4777, 10, -4 }, { 2584, 10, -4 }, { -19637, 10, -4 }, { 3054, 10, -4 }, { -185, 10, -3 }, { 6421, 10, -4 }, { 655, 10, -3 }, { 97, 10, -2 }, { -119, 10, -3 }, { 2927, 10, -4 }, { 11927, 10, -4 }, { -947, 10, -3 }, { 843, 10, -3 }, { -12967, 10, -4 }, { -4017, 10, -4 }, { 12637, 10, -4 }, { -1566, 10, -4 }, { -1059, 10, -4 }, { 13905, 10, -4 }, { 1635, 10, -3 }, { 25844, 10, -4 }, { -23383, 10, -4 }, { -20115, 10, -4 }, { -26934, 10, -4 }, { -13173, 10, -4 }, { 3788, 10, -4 }, { -9119, 10, -4 }, { -16941, 10, -4 }, { 19304, 10, -4 }, { 9034, 10, -4 }, { 24849, 10, -4 }, { 11544, 10, -4 }, { 13283, 10, -4 }, { -22376, 10, -4 }, { -25202, 10, -4 }, { -23541, 10, -4 }, { -7794, 10, -4 }, { -123, 10, -2 }, { 3926, 10, -4 }, { 17233, 10, -4 }, { 1713, 10, -3 }, { 7167, 10, -4 }, { 6351, 10, -4 }, { 20611, 10, -4 }, { 15726, 10, -4 }, { 21646, 10, -4 }, { -16917, 10, -4 }, { 15491, 10, -4 }, { -22673, 10, -4 }, { -75, 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 "0006CC9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 775262, 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 { 40596, 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 { "10638233 991 18341894039874919643", "10673678 19 18343304760079469898", "10675989 125 18410857659911514664", "10937287 8 18338237193351136210", "11101153 10 18339921511957306921", "11273773 42 18342735268816426061", "11374522 174 18188506781848388956", "11578821 258 18196092145751031777", "1200032 147 18113903806071096992", "13782708 43 10952045654869575451", "14026016 13 18268439099148739440", "14168556 18 18191588760497122507", "14251764 75 18337955687966087390", "14394314 77 18342743992592395305", "14565420 104 18333446560605674162", "14849402 71 18335984156560554498", "15183329 4 17847063289791354793", "15198563 99 17121416651336501382", "15406563 185 18198370444847847948", "155225 6 18263084478106986884", "15685185 35 18122062263173475316", "15840311 113 18338803317042081909", "16096371 109 17967808297946923570", "19053607 189 18198617934159573800", "1979834 28 17894352176931911062", "21033648 29 17240762827576951055", "21987483 16 17967534584651688107", "22122407 14 18340780242821985891", "23522609 53 17845667954212445817", "245318 6 18262815046012313436", "2748736 6 18411415150344330452", "3472631 163 18272652346402490262", "394071 54 18186801361724013516", "397830 11 18041289820215649995", "4169191 19 18408600379540016845", "4760202 70 18341043134467386359", "5047190 36 17460884148972584252", "5109719 28 18336275642593627795", "57091435 61 18411418414967667122", "5911458 16 18273496758194109569", "5951187 136 18343312461694005294", "6036956 94 17326055556094885092", "6176135 31 18335414703884105232", "68570916 9 18412257316760331975", "9849439 229 18263362659059598046" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58009, 10, -2 }, { 2298, 10, -2 }, { 561, 10, -2 }, { 148, 10, -2 }, { 1666, 10, -2 }, { 142, 10, -2 }, { -29, 10, -2 }, { -2079, 10, -2 }, { 47, 10, -2 }, { -1303, 10, -2 }, { 96, 10, -2 }, { 96, 10, -2 }, { -43, 10, -2 }, { -347, 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 { 1190919, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3339, 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 { 1, 104, 113, 18, 19, 3, 42, 37, 91, 93, 67, 111, 103, 58, 48, 6, 7, 17, 68, 86, 24, 50, 100, 69, 97, 43, 79, 9, 14, 107, 76, 78, 54, 39, 46, 27, 30, 88, 11, 96, 56, 29, 13, 74, 102, 25, 115, 108, 36, 89, 26, 16, 99, 41, 84, 75, 40, 95, 47, 116, 21, 23, 22, 57, 31, 5, 98, 52, 110, 70, 72, 15, 32, 63, 38, 10, 66, 34, 83, 101, 117, 64, 59, 61, 92, 109, 12, 71, 87, 33, 53, 49, 90, 114, 2, 28, 20, 105, 73, 45, 65, 80, 82, 55, 94, 85, 44, 81, 77, 4, 8, 35, 62, 60, 106, 51, 112 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.14", "16 -0.15", "17 0.14", "18 0.14", "19 -0.15", "2 -0.53", "20 0.06", "21 -0.29", "23 0.57", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.55", "4 0.14", "42 0.15", "46 0.15", "47 0.15", "52 0.15", "55 0.15", "59 0.37", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.45", "7 -0.14", "8 0.14", "9 -0.28" } }, { 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 { 88, 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 { "8", "1 1 acceptor", "1 17 hydrophobe", "1 2 donor", "1 22 hydrophobe", "1 3 donor", "3 4 10 11 hydrophobe", "6 24 25 26 27 28 29 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }