PC-Compounds ::= { { id { id cid 69268590 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 8, 6, 8, 20, 11, 14, 25, 6, 7, 9, 10, 8, 11, 12, 21, 13, 22, 23, 13, 24, 15, 16, 17, 26, 18, 27, 19, 28, 19, 29, 30 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 8, right 11, rtop 4, rbottom 23, 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 }, conformers { { x { { 43265, 10, -4 }, { 21, 10, -4 }, { 22576, 10, -4 }, { -17564, 10, -4 }, { 19719, 10, -4 }, { 29048, 10, -4 }, { 6615, 10, -4 }, { 8674, 10, -4 }, { 23862, 10, -4 }, { 4267, 10, -3 }, { -5441, 10, -4 }, { 3762, 10, -3 }, { 46932, 10, -4 }, { -30326, 10, -4 }, { -41707, 10, -4 }, { -31617, 10, -4 }, { -54382, 10, -4 }, { -4429, 10, -3 }, { -55674, 10, -4 }, { 27475, 10, -4 }, { 16667, 10, -4 }, { 49828, 10, -4 }, { -5729, 10, -4 }, { 57605, 10, -4 }, { -17451, 10, -4 }, { -40846, 10, -4 }, { -23173, 10, -4 }, { -63245, 10, -4 }, { -45307, 10, -4 }, { -65542, 10, -4 } }, y { { -32577, 10, -4 }, { 29269, 10, -4 }, { 22242, 10, -4 }, { 6217, 10, -4 }, { -576, 10, -4 }, { 9835, 10, -4 }, { 5837, 10, -4 }, { 20709, 10, -4 }, { -13761, 10, -4 }, { 7559, 10, -4 }, { 119, 10, -4 }, { -16295, 10, -4 }, { -5737, 10, -4 }, { 352, 10, -4 }, { 8415, 10, -4 }, { -13536, 10, -4 }, { 259, 10, -3 }, { -19362, 10, -4 }, { -11299, 10, -4 }, { 3111, 10, -3 }, { -21886, 10, -4 }, { 15699, 10, -4 }, { -107, 10, -2 }, { -7834, 10, -4 }, { 16362, 10, -4 }, { 19251, 10, -4 }, { -20333, 10, -4 }, { 8866, 10, -4 }, { -30176, 10, -4 }, { -15836, 10, -4 } }, z { { -4, 10, -4 }, { 1, 10, -3 }, { 2, 10, -4 }, { -7, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { -11, 10, -4 }, { 7, 10, -4 }, { -7, 10, -4 }, { 12, 10, -4 }, { 5, 10, -4 }, { 4, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { -4, 10, -4 }, { -11, 10, -4 }, { -2, 10, -3 }, { 13, 10, -4 }, { -12, 10, -4 }, { 21, 10, -4 }, { 9, 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 "0420F46E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 650217, 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 { 3561, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18197781218236893039", "11405975 8 18341617040359483905", "12107183 9 17981614771162421769", "12236239 1 17846501451991388897", "12596602 18 17131834317032927314", "13073987 5 18342178864910245297", "13167823 11 18411980286784096167", "13533116 47 18340486772529131131", "13544653 18 18334301937453834586", "13911852 28 18340200774282308687", "13955234 65 18270118066457793992", "14252887 29 17917720093188142078", "14341114 176 18411706499904002649", "14576447 43 18411703205537596518", "14790565 3 17688875658650679364", "14866123 147 17764029069235535825", "15042514 8 17907296551274152018", "15196674 1 18410573985431370275", "15250474 111 18128526249178586295", "15352361 1 18410573963782304587", "15442244 35 18412266112414997705", "15885798 251 18409166576024470400", "17492 89 18338799047845349275", "17844677 252 18410863170090765521", "17857418 61 18341608244124277007", "1813 80 17458346333688917220", "200 152 18201720682546613593", "20281475 54 18410578344802005272", "20645477 70 18407759235569292210", "21065198 57 18338797922579007889", "21250096 35 18342738511595842409", "21267235 1 18411990160428450606", "21279426 13 18262795138965328061", "21478907 32 18265614273614605064", "221357 26 18335133203131789933", "221490 88 18263369259859881627", "2215653 11 18409158910140739727", "22224240 67 18128805521474838344", "22950370 63 18410296886756997199", "23559900 14 18411129277911621289", "239999 70 18202291320744826102", "2871803 45 18187645765274423314", "3004659 81 18114464474911937858", "314194 84 18341331175504579943", "335352 9 18338517426992095141", "33824 294 18410291441392652106", "3421961 26 18412542115655802536", "4073 2 18114749342596243347", "4214541 1 18410573981542448453", "46194498 28 17530965834187687157", "465052 167 18272938198098464670", "5104073 3 18272088262339774177", "5281201 14 17821726139324033653", "54040823 5 18342744035335254582", "7164475 11 18261959535940863236", "77779 3 18410012173944670437", "7970288 3 18193554454995653810", "8863177 126 17969519258678720043", "960060 61 18041007236688645942", "9709674 26 18190463946984481419", "9971528 1 18334855047537421797", "9981440 41 17329424459653845273" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37705, 10, -2 }, { 1247, 10, -2 }, { 28, 10, -1 }, { 61, 10, -2 }, { 1, 10, 1 }, { 36, 10, -2 }, { 0, 10, 0 }, { 67, 10, -1 }, { 0, 10, 0 }, { -255, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 822793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2055, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 6, 8, 7, 4, 3, 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 { "30", "1 -0.18", "10 -0.15", "11 -0.05", "12 0.18", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "4 -0.6", "5 0.03", "6 0.12", "7 -0.01", "8 0.62", "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 { 22, 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 { "7", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "5 3 5 6 7 8 rings", "6 14 15 16 17 18 19 rings", "6 5 6 9 10 12 13 rings" } } }, count { heavy-atom 19, 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 5 } } }