PC-Compounds ::= { { id { id cid 4832414 }, 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 { s, f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 28, 28, 29, 30, 30, 30, 31, 31, 33, 33, 33, 34, 35, 35, 36, 36, 37, 39, 39, 39 }, aid2 { 14, 18, 38, 38, 38, 23, 30, 22, 39, 27, 62, 27, 32, 14, 19, 31, 32, 55, 13, 14, 15, 16, 40, 41, 17, 42, 27, 43, 44, 20, 21, 19, 25, 26, 22, 45, 24, 46, 23, 24, 47, 28, 48, 29, 49, 29, 50, 51, 32, 52, 53, 34, 35, 34, 36, 38, 54, 37, 56, 37, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 13, lbottom 14, right 15, rtop 17, rbottom 42, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 71228, 10, -4 }, { -110261, 10, -4 }, { -98314, 10, -4 }, { -94117, 10, -4 }, { -18483, 10, -4 }, { -5195, 10, -4 }, { 53665, 10, -4 }, { 43535, 10, -4 }, { -42553, 10, -4 }, { 59992, 10, -4 }, { -5196, 10, -3 }, { 45396, 10, -4 }, { 4444, 10, -3 }, { 58057, 10, -4 }, { 33912, 10, -4 }, { 50041, 10, -4 }, { 20172, 10, -4 }, { 81107, 10, -4 }, { 73314, 10, -4 }, { 13954, 10, -4 }, { 13646, 10, -4 }, { 917, 10, -4 }, { -5756, 10, -4 }, { 609, 10, -4 }, { 94769, 10, -4 }, { 79437, 10, -4 }, { 48626, 10, -4 }, { 10058, 10, -3 }, { 93033, 10, -4 }, { -28486, 10, -4 }, { -65615, 10, -4 }, { -41761, 10, -4 }, { -87852, 10, -4 }, { -74394, 10, -4 }, { -69911, 10, -4 }, { -9234, 10, -3 }, { -8337, 10, -3 }, { -97443, 10, -4 }, { -12616, 10, -4 }, { 34152, 10, -4 }, { 49666, 10, -4 }, { 34283, 10, -4 }, { 44584, 10, -4 }, { 60668, 10, -4 }, { 19112, 10, -4 }, { 18506, 10, -4 }, { -4433, 10, -4 }, { 100724, 10, -4 }, { 73634, 10, -4 }, { 111141, 10, -4 }, { 97725, 10, -4 }, { -2927, 10, -3 }, { -26146, 10, -4 }, { -70907, 10, -4 }, { -49477, 10, -4 }, { -636, 10, -2 }, { -102783, 10, -4 }, { -86877, 10, -4 }, { -6024, 10, -4 }, { -2067, 10, -3 }, { -1704, 10, -3 }, { 52693, 10, -4 } }, y { { -2002, 10, -4 }, { 1563, 10, -3 }, { 1356, 10, -3 }, { 29648, 10, -4 }, { -13816, 10, -4 }, { -8846, 10, -4 }, { -42923, 10, -4 }, { -43788, 10, -4 }, { -16279, 10, -4 }, { 17548, 10, -4 }, { -895, 10, -4 }, { -1034, 10, -4 }, { -16252, 10, -4 }, { 5861, 10, -4 }, { 6119, 10, -4 }, { -22243, 10, -4 }, { 893, 10, -4 }, { 11519, 10, -4 }, { 21011, 10, -4 }, { -1519, 10, -4 }, { -1539, 10, -4 }, { -6474, 10, -4 }, { -8961, 10, -4 }, { -6495, 10, -4 }, { 13577, 10, -4 }, { 32979, 10, -4 }, { -37281, 10, -4 }, { 25505, 10, -4 }, { 35093, 10, -4 }, { -5835, 10, -4 }, { -669, 10, -4 }, { -8371, 10, -4 }, { 7706, 10, -4 }, { 7488, 10, -4 }, { -8613, 10, -4 }, { -234, 10, -4 }, { -8394, 10, -4 }, { 16427, 10, -4 }, { 1901, 10, -4 }, { -19817, 10, -4 }, { -20496, 10, -4 }, { 17004, 10, -4 }, { -18239, 10, -4 }, { -19919, 10, -4 }, { 396, 10, -4 }, { 321, 10, -4 }, { -8465, 10, -4 }, { 6135, 10, -4 }, { 40536, 10, -4 }, { 27297, 10, -4 }, { 4431, 10, -3 }, { -8685, 10, -4 }, { 4854, 10, -4 }, { 1368, 10, -3 }, { 5181, 10, -4 }, { -15171, 10, -4 }, { -201, 10, -4 }, { -14573, 10, -4 }, { 1036, 10, -3 }, { 5058, 10, -4 }, { -1602, 10, -4 }, { -52684, 10, -4 } }, z { { -8065, 10, -4 }, { 5782, 10, -4 }, { 23765, 10, -4 }, { 9749, 10, -4 }, { -1759, 10, -4 }, { -25656, 10, -4 }, { 23866, 10, -4 }, { 3578, 10, -4 }, { -11617, 10, -4 }, { 4456, 10, -4 }, { 3483, 10, -4 }, { -942, 10, -4 }, { -516, 10, -4 }, { -801, 10, -4 }, { -1204, 10, -4 }, { 12384, 10, -4 }, { -138, 10, -3 }, { -3954, 10, -4 }, { 2729, 10, -4 }, { -13542, 10, -4 }, { 10616, 10, -4 }, { -13712, 10, -4 }, { -1718, 10, -4 }, { 10446, 10, -4 }, { -6462, 10, -4 }, { 7044, 10, -4 }, { 12619, 10, -4 }, { -2086, 10, -4 }, { 4581, 10, -4 }, { 4541, 10, -4 }, { -218, 10, -4 }, { -2266, 10, -4 }, { 3067, 10, -4 }, { 6727, 10, -4 }, { -1072, 10, -3 }, { -7485, 10, -4 }, { -1438, 10, -3 }, { 10438, 10, -4 }, { -31385, 10, -4 }, { -1731, 10, -4 }, { -9191, 10, -4 }, { -147, 10, -3 }, { 21007, 10, -4 }, { 13575, 10, -4 }, { -22922, 10, -4 }, { 20158, 10, -4 }, { 19867, 10, -4 }, { -11661, 10, -4 }, { 12261, 10, -4 }, { -3927, 10, -4 }, { 791, 10, -3 }, { 15089, 10, -4 }, { 3716, 10, -4 }, { 14953, 10, -4 }, { 11264, 10, -4 }, { -16532, 10, -4 }, { -10484, 10, -4 }, { -22598, 10, -4 }, { -33576, 10, -4 }, { -24682, 10, -4 }, { -4075, 10, -3 }, { 23821, 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 "0049BC9E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1166568, 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 { 61046, 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 { "10533779 47 17386298584770852475", "10625338 86 18187077352529355509", "11181472 205 18201443523695556939", "11607047 141 18338237038568848218", "11828042 75 9294127239505515353", "12089408 11 18272649056457261879", "12144603 126 18343581854368406119", "12522641 33 17489594454245321943", "13150687 139 13542462073029828237", "13553643 46 18187641448859737084", "150020 25 13470682646986178207", "15247644 1 9943812183496969749", "15392192 104 18260545666560421234", "15439362 3 17767115785766954592", "1577012 14 18343016688713247183", "15840311 113 18413394241853037556", "1754911 235 17917995004996330069", "19315958 150 18113620079672095874", "20505436 4 18200869682534001998", "23576562 1 16557612222259942961", "24771293 8 17749384914146427118", "249057 3 10807937081233480172", "3178227 256 15502372352956193900", "335352 9 15841556309915774724", "4197921 191 18272369733084957289", "44280117 145 17916863647562739343", "4760202 170 17131549557351027144", "54039377 194 10953454142097059909", "57035037 87 18273500086957489469", "6691757 9 17386004023134863803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74532, 10, -2 }, { 4083, 10, -2 }, { 359, 10, -2 }, { 173, 10, -2 }, { 549, 10, -1 }, { 237, 10, -2 }, { -65, 10, -2 }, { -3569, 10, -2 }, { 854, 10, -2 }, { -981, 10, -2 }, { 238, 10, -2 }, { 176, 10, -2 }, { 55, 10, -2 }, { -418, 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 { 1605632, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 415, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 65, 82, 74, 100, 11, 46, 17, 22, 85, 48, 15, 92, 47, 88, 55, 64, 102, 44, 78, 49, 52, 53, 26, 13, 93, 94, 103, 41, 59, 23, 45, 16, 39, 66, 104, 79, 83, 99, 27, 43, 31, 72, 36, 80, 61, 24, 30, 62, 90, 87, 91, 63, 56, 42, 98, 58, 33, 101, 67, 75, 96, 89, 70, 73, 12, 76, 32, 69, 60, 95, 28, 25, 21, 35, 54, 81, 14, 8, 50, 20, 4, 51, 9, 86, 77, 84, 10, 34, 40, 7, 18, 38, 5, 68, 6, 19, 57, 37, 29, 97, 1, 71, 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 { "53", "1 -0.08", "10 -0.57", "11 -0.55", "12 -0.09", "13 0.14", "14 0.33", "15 -0.18", "16 0.06", "17 0.03", "18 0.04", "19 0.23", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.66", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.34", "31 0.12", "32 0.57", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 1.16", "39 0.28", "4 -0.34", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "6 -0.36", "62 0.5", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 12, 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 { "12", "1 10 acceptor", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 27 anion", "5 1 10 14 18 19 rings", "6 17 20 21 22 23 24 rings", "6 18 19 25 26 28 29 rings", "6 31 33 34 35 36 37 rings" } } }, count { heavy-atom 39, 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 } } }