PC-Compounds ::= { { id { id cid 59163410 }, 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, 65, 66, 67, 68, 69, 70 }, element { s, p, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 3, 4, 5, 29, 7, 14, 15, 70, 7, 9, 12, 30, 8, 31, 10, 32, 33, 11, 34, 35, 11, 13, 36, 37, 38, 16, 17, 39, 40, 41, 42, 18, 43, 44, 19, 45, 46, 47, 48, 49, 50, 51, 52, 20, 53, 54, 21, 55, 56, 22, 57, 58, 23, 59, 60, 24, 61, 62, 63, 64, 65, 25, 26, 27, 66, 28, 67, 29, 68, 29, 69 }, order { single, double, 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, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 7, top 14, bottom 15, below -1, parity any, type tetrahedral }, tetrahedral { center 6, above 7, top 9, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 8, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 13, below 36, parity any, type tetrahedral } }, 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, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -79131, 10, -4 }, { 28099, 10, -4 }, { -89806, 10, -4 }, { -80793, 10, -4 }, { -80414, 10, -4 }, { 53331, 10, -4 }, { 38366, 10, -4 }, { 36558, 10, -4 }, { 61396, 10, -4 }, { 44648, 10, -4 }, { 59443, 10, -4 }, { 55737, 10, -4 }, { 42821, 10, -4 }, { 11571, 10, -4 }, { 31518, 10, -4 }, { 70511, 10, -4 }, { 50854, 10, -4 }, { 412, 10, -4 }, { 28267, 10, -4 }, { -13359, 10, -4 }, { 31023, 10, -4 }, { -24573, 10, -4 }, { 28214, 10, -4 }, { -38186, 10, -4 }, { -4452, 10, -3 }, { -44449, 10, -4 }, { -57116, 10, -4 }, { -57046, 10, -4 }, { -63379, 10, -4 }, { 57307, 10, -4 }, { 34002, 10, -4 }, { 40023, 10, -4 }, { 26065, 10, -4 }, { 72129, 10, -4 }, { 58527, 10, -4 }, { 40909, 10, -4 }, { 65107, 10, -4 }, { 63607, 10, -4 }, { 50243, 10, -4 }, { 46411, 10, -4 }, { 48353, 10, -4 }, { 3226, 10, -3 }, { 10809, 10, -4 }, { 9886, 10, -4 }, { 42215, 10, -4 }, { 25991, 10, -4 }, { 76689, 10, -4 }, { 74512, 10, -4 }, { 71812, 10, -4 }, { 56751, 10, -4 }, { 51852, 10, -4 }, { 4029, 10, -3 }, { 1004, 10, -4 }, { 1534, 10, -4 }, { 17738, 10, -4 }, { 34244, 10, -4 }, { -14173, 10, -4 }, { -14422, 10, -4 }, { 41484, 10, -4 }, { 24793, 10, -4 }, { -23657, 10, -4 }, { -23631, 10, -4 }, { 34542, 10, -4 }, { 30237, 10, -4 }, { 17747, 10, -4 }, { -39737, 10, -4 }, { -39611, 10, -4 }, { -61885, 10, -4 }, { -61755, 10, -4 }, { -99305, 10, -4 } }, y { { -8527, 10, -4 }, { 5394, 10, -4 }, { -24, 10, -3 }, { -22624, 10, -4 }, { -3859, 10, -4 }, { -7837, 10, -4 }, { -8527, 10, -4 }, { -8236, 10, -4 }, { -18665, 10, -4 }, { -19214, 10, -4 }, { -18088, 10, -4 }, { -9579, 10, -4 }, { -18452, 10, -4 }, { -241, 10, -4 }, { 18208, 10, -4 }, { -7707, 10, -4 }, { -23269, 10, -4 }, { 6441, 10, -4 }, { 3226, 10, -3 }, { 1742, 10, -4 }, { 4275, 10, -3 }, { 873, 10, -3 }, { 56812, 10, -4 }, { 4433, 10, -4 }, { -654, 10, -3 }, { 11426, 10, -4 }, { -10517, 10, -4 }, { 7449, 10, -4 }, { -3522, 10, -4 }, { 1951, 10, -4 }, { -17932, 10, -4 }, { 1117, 10, -4 }, { -9532, 10, -4 }, { -17613, 10, -4 }, { -28754, 10, -4 }, { -2898, 10, -3 }, { -26221, 10, -4 }, { -8692, 10, -4 }, { -1888, 10, -4 }, { -8904, 10, -4 }, { -26486, 10, -4 }, { -19495, 10, -4 }, { -11072, 10, -4 }, { 1563, 10, -4 }, { 18236, 10, -4 }, { 16499, 10, -4 }, { -162, 10, -2 }, { 1401, 10, -4 }, { -6721, 10, -4 }, { -31609, 10, -4 }, { -23867, 10, -4 }, { -25088, 10, -4 }, { 17344, 10, -4 }, { 4192, 10, -4 }, { 32915, 10, -4 }, { 34537, 10, -4 }, { -913, 10, -3 }, { 3781, 10, -4 }, { 42135, 10, -4 }, { 40775, 10, -4 }, { 6612, 10, -4 }, { 19621, 10, -4 }, { 59228, 10, -4 }, { 64143, 10, -4 }, { 57874, 10, -4 }, { -12069, 10, -4 }, { 19988, 10, -4 }, { -19053, 10, -4 }, { 13093, 10, -4 }, { -2013, 10, -4 } }, z { { 5874, 10, -4 }, { -7972, 10, -4 }, { -3327, 10, -4 }, { 2647, 10, -4 }, { 19591, 10, -4 }, { -4646, 10, -4 }, { -719, 10, -4 }, { 14597, 10, -4 }, { 2781, 10, -4 }, { 21596, 10, -4 }, { 17885, 10, -4 }, { -19708, 10, -4 }, { 36746, 10, -4 }, { -2579, 10, -4 }, { 4603, 10, -4 }, { -22951, 10, -4 }, { -2429, 10, -3 }, { -10581, 10, -4 }, { -429, 10, -4 }, { -5832, 10, -4 }, { 10355, 10, -4 }, { -13552, 10, -4 }, { 53, 10, -2 }, { -8711, 10, -4 }, { -14547, 10, -4 }, { 1606, 10, -4 }, { -10068, 10, -4 }, { 6085, 10, -4 }, { 247, 10, -4 }, { -1615, 10, -4 }, { -4212, 10, -4 }, { 19066, 10, -4 }, { 17445, 10, -4 }, { 923, 10, -4 }, { -326, 10, -4 }, { 18241, 10, -4 }, { 22584, 10, -4 }, { 21736, 10, -4 }, { -25251, 10, -4 }, { 40737, 10, -4 }, { 41724, 10, -4 }, { 39445, 10, -4 }, { -4111, 10, -4 }, { 8084, 10, -4 }, { 6988, 10, -4 }, { 13901, 10, -4 }, { -19878, 10, -4 }, { -18374, 10, -4 }, { -33793, 10, -4 }, { -20399, 10, -4 }, { -35207, 10, -4 }, { -2223, 10, -3 }, { -9552, 10, -4 }, { -21267, 10, -4 }, { -3425, 10, -4 }, { -9352, 10, -4 }, { -7079, 10, -4 }, { 4899, 10, -4 }, { 13574, 10, -4 }, { 19156, 10, -4 }, { -24282, 10, -4 }, { -12562, 10, -4 }, { -33, 10, -2 }, { 13171, 10, -4 }, { 2276, 10, -4 }, { -22589, 10, -4 }, { 6233, 10, -4 }, { -14802, 10, -4 }, { 14084, 10, -4 }, { -1371, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0386C31200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 539852, 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 { 40652, 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 14836400350756945087", "10299344 5 17822295656620183591", "11443803 9 15285652049202735804", "12166972 35 17917715690752101472", "12616971 3 18060412547693711901", "12778500 126 15123504792668715670", "13533116 47 18260544558711747785", "13673619 4 18334297547844804181", "13782708 43 18041272188820537383", "14114211 68 18122919890976117148", "14849402 71 18339922722853695984", "15183329 4 18186525393022529083", "15348495 7 16056584487102727486", "15352257 5 17240485801764853099", "15475509 35 17821997697374063178", "17134984 74 16877662340766244258", "19841028 212 18193545887231919007", "20578428 11 18187366592922806292", "21049683 271 18259421923629221844", "21150785 3 14851610998747028895", "21344244 78 18131340900314263592", "21792934 111 16988563473258614929", "21987483 16 18120089735788268499", "23081809 10 17386288688232492933", "23522609 53 17606706646139974276", "439807 62 17240480265483215467", "5104073 3 18271239551633783563", "54076057 127 18199191861315959356", "5470011 282 15936413338550223439", "57359948 33 9943539487490485979", "58083652 198 18341325674548422169", "9841814 1 18338221714278133536", "9962374 69 18271800267771623599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5869, 10, -1 }, { 2556, 10, -2 }, { 401, 10, -2 }, { 244, 10, -2 }, { 5339, 10, -2 }, { 883, 10, -2 }, { -119, 10, -2 }, { -1635, 10, -2 }, { -187, 10, -2 }, { -772, 10, -2 }, { -162, 10, -2 }, { -497, 10, -2 }, { -202, 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 { 1141361, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3567, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 85, 12, 100, 117, 36, 48, 33, 103, 97, 28, 78, 87, 93, 119, 95, 74, 27, 63, 26, 45, 9, 53, 39, 101, 131, 106, 126, 46, 99, 58, 44, 120, 76, 112, 113, 17, 57, 75, 67, 65, 121, 22, 128, 18, 77, 20, 82, 13, 4, 116, 130, 16, 123, 3, 50, 25, 11, 70, 86, 41, 118, 29, 15, 40, 79, 21, 98, 125, 110, 114, 56, 102, 24, 111, 124, 23, 94, 122, 108, 35, 34, 47, 54, 71, 88, 5, 64, 72, 55, 92, 73, 96, 31, 61, 30, 80, 14, 8, 129, 37, 38, 66, 127, 84, 49, 59, 91, 68, 69, 19, 109, 132, 60, 2, 90, 10, 62, 51, 43, 107, 7, 105, 81, 115, 104, 83, 32, 52, 42, 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 { "20", "1 1.49", "14 0.17", "15 0.17", "2 -0.5", "22 0.14", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.68", "4 -0.65", "5 -0.65", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.17", "70 0.5" } }, { 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 { 122, 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 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 12 16 17 hydrophobe", "4 1 3 4 5 anion", "6 24 25 26 27 28 29 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }