PC-Compounds ::= { { id { id cid 69476670 }, 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 }, element { br, br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24 }, aid2 { 12, 24, 7, 8, 10, 20, 19, 23, 9, 10, 12, 9, 13, 11, 25, 26, 27, 28, 29, 15, 16, 14, 14, 30, 31, 17, 32, 18, 33, 19, 34, 19, 35, 21, 36, 37, 22, 38, 24, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 21, ltop 20, lbottom 38, right 22, rtop 24, rbottom 39, 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 }, conformers { { x { { 37995, 10, -4 }, { 6433, 10, -3 }, { -14498, 10, -4 }, { 41188, 10, -4 }, { -71229, 10, -4 }, { 20525, 10, -4 }, { -2634, 10, -4 }, { -25332, 10, -4 }, { 8369, 10, -4 }, { 32084, 10, -4 }, { -37519, 10, -4 }, { 21678, 10, -4 }, { -1481, 10, -4 }, { 10675, 10, -4 }, { -47825, 10, -4 }, { -38544, 10, -4 }, { -59155, 10, -4 }, { -49872, 10, -4 }, { -60178, 10, -4 }, { 52377, 10, -4 }, { 61497, 10, -4 }, { 64844, 10, -4 }, { -81384, 10, -4 }, { 7409, 10, -3 }, { -23017, 10, -4 }, { -27564, 10, -4 }, { 7348, 10, -4 }, { 37036, 10, -4 }, { 28559, 10, -4 }, { -9577, 10, -4 }, { 11397, 10, -4 }, { -47151, 10, -4 }, { -3057, 10, -3 }, { -66776, 10, -4 }, { -50613, 10, -4 }, { 48955, 10, -4 }, { 57783, 10, -4 }, { 65561, 10, -4 }, { 60868, 10, -4 }, { -77739, 10, -4 }, { -85725, 10, -4 }, { -89422, 10, -4 }, { 77922, 10, -4 }, { 82452, 10, -4 } }, y { { 35051, 10, -4 }, { -4368, 10, -3 }, { 5484, 10, -4 }, { 2835, 10, -4 }, { -20934, 10, -4 }, { 14645, 10, -4 }, { 12067, 10, -4 }, { 10285, 10, -4 }, { 7898, 10, -4 }, { 9807, 10, -4 }, { 1994, 10, -4 }, { 25564, 10, -4 }, { 22987, 10, -4 }, { 29735, 10, -4 }, { 7185, 10, -4 }, { -10903, 10, -4 }, { -518, 10, -4 }, { -18607, 10, -4 }, { -13413, 10, -4 }, { -1994, 10, -4 }, { -9185, 10, -4 }, { -22109, 10, -4 }, { -15005, 10, -4 }, { -29188, 10, -4 }, { 9429, 10, -4 }, { 20756, 10, -4 }, { -642, 10, -4 }, { 18175, 10, -4 }, { 3033, 10, -4 }, { 26761, 10, -4 }, { 38219, 10, -4 }, { 17208, 10, -4 }, { -15051, 10, -4 }, { 4127, 10, -4 }, { -28647, 10, -4 }, { -8589, 10, -4 }, { 6438, 10, -4 }, { -3411, 10, -4 }, { -27809, 10, -4 }, { -12848, 10, -4 }, { -618, 10, -3 }, { -22373, 10, -4 }, { -22817, 10, -4 }, { -33689, 10, -4 } }, z { { -4832, 10, -4 }, { -13148, 10, -4 }, { 325, 10, -4 }, { 5478, 10, -4 }, { 2986, 10, -4 }, { 5621, 10, -4 }, { -757, 10, -4 }, { -7623, 10, -4 }, { 6735, 10, -4 }, { 13877, 10, -4 }, { -4812, 10, -4 }, { -2982, 10, -4 }, { -9359, 10, -4 }, { -10473, 10, -4 }, { 3024, 10, -4 }, { -10028, 10, -4 }, { 5643, 10, -4 }, { -7411, 10, -4 }, { 425, 10, -4 }, { 12781, 10, -4 }, { 3388, 10, -4 }, { 4685, 10, -4 }, { 1107, 10, -3 }, { -4611, 10, -4 }, { -18324, 10, -4 }, { -5199, 10, -4 }, { 13388, 10, -4 }, { 18947, 10, -4 }, { 21762, 10, -4 }, { -15508, 10, -4 }, { -17234, 10, -4 }, { 7174, 10, -4 }, { -16138, 10, -4 }, { 11806, 10, -4 }, { -11499, 10, -4 }, { 20843, 10, -4 }, { 17232, 10, -4 }, { -4878, 10, -4 }, { 13052, 10, -4 }, { 21171, 10, -4 }, { 6249, 10, -4 }, { 1208, 10, -3 }, { -12625, 10, -4 }, { 797, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0424213E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 703442, 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 { 35522, 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 { "10740516 88 18337685147460291306", "11059845 2 17772202911697025521", "11408170 108 18343300384631714135", "12107183 9 18339364037955754857", "12236239 1 18336546144599245097", "12623949 98 18131070395305843262", "13009979 54 18412544301489195193", "13533116 47 18337950215724728153", "13540713 4 18043222744293457116", "1361 4 18192149515183821355", "13668630 136 17967528008807973475", "13690498 29 17895186667128225949", "14123256 34 18333448737837049234", "14251764 30 18339077095542938406", "14420673 8 18411418397640260647", "14556957 393 15502945087056366350", "14565420 104 10231751176803761204", "14598715 104 12031795734406286283", "15475509 35 18060412522303391306", "16994733 274 11386379170363862138", "20398071 356 18341331115491205814", "21033648 29 14907915881410038465", "21095086 4 18199473165211825598", "21130935 74 18268711796061135699", "21150785 3 13334730246098533139", "21267235 1 18260546740686788649", "21344244 181 18041279949821621938", "21365058 113 17531248378569550333", "21585482 310 18408328778171393342", "21682296 61 18408605855364661275", "229767 8 17840875075732993806", "23522609 53 18118151154137382260", "255183 451 18334016090612425948", "2838139 119 10665233631627444208", "34797466 226 15864348116238707117", "393628 179 11675177985881266838", "465052 167 18412261744691577740", "5104073 3 15625080109446883931", "57634706 306 9078823066157560674", "636775 8 18128258888503555878", "9831232 110 18338234865325517446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48819, 10, -2 }, { 2275, 10, -2 }, { 459, 10, -2 }, { 119, 10, -2 }, { 1035, 10, -2 }, { 145, 10, -2 }, { 3, 10, -2 }, { 2954, 10, -2 }, { 324, 10, -2 }, { -97, 10, -1 }, { -207, 10, -2 }, { -59, 10, -2 }, { 12, 10, -2 }, { 184, 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 { 984691, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2932, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 16, 5, 36, 33, 9, 30, 26, 18, 32, 22, 23, 21, 31, 13, 29, 34, 35, 28, 14, 12, 24, 3, 15, 11, 10, 17, 27, 4, 6, 8, 37, 20, 7, 19, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.11", "10 0.42", "11 -0.14", "12 0.11", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.23", "20 0.42", "21 -0.29", "22 -0.29", "23 0.28", "24 0.37", "27 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.56", "5 -0.36", "6 -0.14", "7 0.08", "8 0.42", "9 -0.15" } }, { 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 { 9, 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 { "7", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 11 15 16 17 18 19 rings", "6 6 7 9 12 13 14 rings" } } }, count { heavy-atom 24, 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 1 } } }