PC-Compounds ::= { { id { id cid 1752 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 40, 3, 4, 17, 18, 5, 19, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 13, 33, 34, 35, 14, 36, 15, 37, 16, 38, 16, 39 }, order { 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, single, single, single, double, single, double, 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 }, conformers { { x { { 66301, 10, -4 }, { -21782, 10, -4 }, { -35588, 10, -4 }, { -10239, 10, -4 }, { -46742, 10, -4 }, { 3576, 10, -4 }, { -60535, 10, -4 }, { 15064, 10, -4 }, { -72073, 10, -4 }, { 2876, 10, -3 }, { -8577, 10, -3 }, { 3478, 10, -3 }, { 351, 10, -2 }, { 47445, 10, -4 }, { 47765, 10, -4 }, { 53939, 10, -4 }, { -20779, 10, -4 }, { -20963, 10, -4 }, { -36739, 10, -4 }, { -36395, 10, -4 }, { -113, 10, -2 }, { -10942, 10, -4 }, { -46086, 10, -4 }, { -45451, 10, -4 }, { 4283, 10, -4 }, { 4619, 10, -4 }, { -61709, 10, -4 }, { -61161, 10, -4 }, { 1401, 10, -3 }, { 14255, 10, -4 }, { -70726, 10, -4 }, { -71781, 10, -4 }, { -93614, 10, -4 }, { -87634, 10, -4 }, { -86549, 10, -4 }, { 29791, 10, -4 }, { 30365, 10, -4 }, { 52144, 10, -4 }, { 52771, 10, -4 }, { 69037, 10, -4 } }, y { { -9615, 10, -4 }, { -639, 10, -4 }, { 447, 10, -3 }, { 7396, 10, -4 }, { -4034, 10, -4 }, { 1819, 10, -4 }, { 841, 10, -4 }, { 9991, 10, -4 }, { -7139, 10, -4 }, { 475, 10, -3 }, { -2795, 10, -4 }, { -4648, 10, -4 }, { 9415, 10, -4 }, { -9494, 10, -4 }, { 4566, 10, -4 }, { -4887, 10, -4 }, { -11142, 10, -4 }, { -386, 10, -4 }, { 14916, 10, -4 }, { 4258, 10, -4 }, { 7529, 10, -4 }, { 17806, 10, -4 }, { -362, 10, -3 }, { -14523, 10, -4 }, { -8578, 10, -4 }, { 156, 10, -3 }, { 11418, 10, -4 }, { 251, 10, -4 }, { 10293, 10, -4 }, { 20442, 10, -4 }, { -17782, 10, -4 }, { -6163, 10, -4 }, { -8811, 10, -4 }, { 7721, 10, -4 }, { -4036, 10, -4 }, { -8311, 10, -4 }, { 1676, 10, -3 }, { -16861, 10, -4 }, { 8189, 10, -4 }, { -16064, 10, -4 } }, z { { -6264, 10, -4 }, { -1599, 10, -4 }, { 2584, 10, -4 }, { 4475, 10, -4 }, { -3562, 10, -4 }, { 879, 10, -4 }, { 933, 10, -4 }, { 6916, 10, -4 }, { -5174, 10, -4 }, { 3397, 10, -4 }, { -187, 10, -4 }, { 11626, 10, -4 }, { -8017, 10, -4 }, { 8364, 10, -4 }, { -11281, 10, -4 }, { -309, 10, -3 }, { 1409, 10, -4 }, { -12536, 10, -4 }, { -549, 10, -4 }, { 13519, 10, -4 }, { 15392, 10, -4 }, { 1091, 10, -4 }, { -14501, 10, -4 }, { -631, 10, -4 }, { 4316, 10, -4 }, { -10042, 10, -4 }, { -1734, 10, -4 }, { 11872, 10, -4 }, { 17841, 10, -4 }, { 3641, 10, -4 }, { -29, 10, -2 }, { -16091, 10, -4 }, { -4883, 10, -4 }, { -2584, 10, -4 }, { 1066, 10, -3 }, { 20553, 10, -4 }, { -14469, 10, -4 }, { 14825, 10, -4 }, { -20218, 10, -4 }, { 484, 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 "000006D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 168268, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10299344 5 18333169462606202579", "10354089 29 11672061943925197130", "106641 1 16988837286013506946", "10968037 39 14201396089316652491", "11524674 6 17274821390038241279", "11638347 137 14045748123175824037", "125118 31 12175630585792954267", "12714333 28 12540695920597645025", "12730499 353 15357699665098179440", "13073987 5 12750974195374188739", "13533116 47 17749663013420982507", "13668630 136 18411703175072152327", "13685833 64 17632859728317092312", "13836976 161 18040720260296860514", "14123256 10 15719391737416504053", "1420 363 16988844986462509517", "14251764 18 17132116861709565689", "14251764 46 17967533475800122499", "14729087 3 10015591597699305939", "14933364 13 16515400764463314557", "15048467 5 11386367045465405103", "15183329 4 18040152903464069297", "15348495 7 15338825530406135631", "15690457 1 17203603801160774695", "15716309 27 16702017591595820557", "17834072 8 17603587430430218435", "17834076 25 18333731321479590621", "20621476 8 18060138727013230457", "20645477 70 17168137889544154674", "20735858 18 14908181945489865149", "20767249 213 11025796496798466761", "21130983 4 11314308343473646991", "21150785 3 16298106488826003863", "21267235 1 18131917048189936233", "220451 1 17385998486747478107", "221357 26 17095239215907381340", "22224240 67 10807932661490742373", "22956985 138 17769666299896577142", "23035841 295 18343582958807997207", "246663 6 18202568371208967271", "28498 318 18202563956683953661", "29717793 49 18408046195540772668", "300161 21 8358258138011189761", "3004659 81 18334574650829195264", "33532 11 18060419088596880015", "351380 3 18343017791902319439", "4340502 62 13398633857267528917", "465052 167 18273217516695208670", "522135 26 17748825211805044216", "59682541 35 8502365629769083783", "59755656 215 18131917040164621311", "59755656 520 18261386785373303535", "6025842 7 16008742481937061514", "6438161 24 17968087591597089042", "8209 1 16515402971870730607" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3234, 10, -1 }, { 2245, 10, -2 }, { 99, 10, -2 }, { 96, 10, -2 }, { 3643, 10, -2 }, { 2, 10, -2 }, { 2, 10, -2 }, { 393, 10, -2 }, { -64, 10, -1 }, { -132, 10, -2 }, { 1, 10, -2 }, { -52, 10, -2 }, { -2, 10, -2 }, { -46, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 630631, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1959, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 55, 70, 29, 7, 60, 75, 94, 16, 91, 106, 92, 44, 28, 100, 63, 61, 59, 45, 99, 110, 65, 64, 90, 83, 76, 8, 113, 15, 98, 36, 68, 112, 9, 78, 82, 97, 102, 27, 18, 5, 103, 62, 49, 41, 56, 74, 71, 21, 57, 67, 96, 117, 51, 2, 37, 48, 79, 31, 24, 13, 30, 14, 20, 3, 12, 101, 26, 72, 86, 118, 4, 38, 107, 53, 10, 43, 108, 39, 42, 46, 81, 84, 52, 58, 85, 6, 19, 95, 121, 11, 80, 25, 22, 50, 88, 34, 23, 54, 73, 32, 33, 115, 66, 114, 35, 87, 116, 40, 119, 109, 77, 89, 105, 104, 17, 69, 93, 111, 120 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.53", "10 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.45", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 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 { "3", "1 1 donor", "1 11 hydrophobe", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 } } }