PC-Compounds ::= { { id { id cid 68617 }, 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 }, element { cl, cl, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19 }, aid2 { 18, 20, 6, 17, 27, 5, 8, 10, 21, 7, 22, 23, 7, 9, 24, 25, 26, 9, 11, 12, 13, 14, 15, 28, 16, 29, 18, 30, 19, 31, 16, 32, 33, 34, 35, 36, 20, 20, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 10, bottom 8, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 7, bottom 9, below 24, parity clockwise, 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 }, conformers { { x { { -32742, 10, -4 }, { -55574, 10, -4 }, { 27887, 10, -4 }, { 2339, 10, -4 }, { 7143, 10, -4 }, { 294, 10, -2 }, { 22278, 10, -4 }, { 11484, 10, -4 }, { 24234, 10, -4 }, { -12243, 10, -4 }, { 7545, 10, -4 }, { 32423, 10, -4 }, { -15674, 10, -4 }, { -22012, 10, -4 }, { 15796, 10, -4 }, { 28214, 10, -4 }, { 32758, 10, -4 }, { -29024, 10, -4 }, { -35362, 10, -4 }, { -38868, 10, -4 }, { 2927, 10, -4 }, { 2294, 10, -4 }, { 423, 10, -3 }, { 40062, 10, -4 }, { 25448, 10, -4 }, { 25032, 10, -4 }, { 33337, 10, -4 }, { -2038, 10, -4 }, { 42223, 10, -4 }, { -7998, 10, -4 }, { -19427, 10, -4 }, { 12528, 10, -4 }, { 34663, 10, -4 }, { 25552, 10, -4 }, { 42487, 10, -4 }, { 34082, 10, -4 }, { -42904, 10, -4 } }, y { { 9409, 10, -4 }, { -587, 10, -4 }, { 17872, 10, -4 }, { 1242, 10, -4 }, { 15897, 10, -4 }, { 9883, 10, -4 }, { 16699, 10, -4 }, { -8229, 10, -4 }, { -4196, 10, -4 }, { 837, 10, -4 }, { -21603, 10, -4 }, { -13415, 10, -4 }, { 4785, 10, -4 }, { -348, 10, -3 }, { -30634, 10, -4 }, { -26526, 10, -4 }, { 31397, 10, -4 }, { 4411, 10, -4 }, { -3853, 10, -4 }, { 92, 10, -4 }, { -2232, 10, -4 }, { 21237, 10, -4 }, { 21258, 10, -4 }, { 9193, 10, -4 }, { 2703, 10, -3 }, { 11445, 10, -4 }, { 13547, 10, -4 }, { -2516, 10, -3 }, { -10391, 10, -4 }, { 8068, 10, -4 }, { -6584, 10, -4 }, { -40882, 10, -4 }, { -33532, 10, -4 }, { 37632, 10, -4 }, { 31675, 10, -4 }, { 3619, 10, -3 }, { -7246, 10, -4 } }, z { { -25357, 10, -4 }, { -4728, 10, -4 }, { -102, 10, -2 }, { 1208, 10, -3 }, { 12172, 10, -4 }, { 2006, 10, -4 }, { 1376, 10, -3 }, { 4352, 10, -4 }, { -136, 10, -4 }, { 7682, 10, -4 }, { 2358, 10, -4 }, { -6912, 10, -4 }, { -5206, 10, -4 }, { 16593, 10, -4 }, { -4348, 10, -4 }, { -9032, 10, -4 }, { -8087, 10, -4 }, { -9229, 10, -4 }, { 12572, 10, -4 }, { -341, 10, -4 }, { 22507, 10, -4 }, { 20448, 10, -4 }, { 3061, 10, -4 }, { 4586, 10, -4 }, { 15456, 10, -4 }, { 23023, 10, -4 }, { -17664, 10, -4 }, { 6065, 10, -4 }, { -10535, 10, -4 }, { -12176, 10, -4 }, { 26678, 10, -4 }, { -5854, 10, -4 }, { -1425, 10, -3 }, { -2714, 10, -4 }, { -3067, 10, -4 }, { -17853, 10, -4 }, { 19629, 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 "00010C0900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 522012, 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 { 25392, 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 { "10165383 225 17978536417545713040", "10646746 165 16732695056236365829", "11759241 127 18114455786118901255", "12236239 1 17132114624015676203", "12553582 1 17914619354070407758", "12670546 177 18261671566915182207", "12730499 353 18339650056732778515", "13134695 92 18129653102672909584", "13533116 47 18201722856217024179", "13836976 161 18413105091247256206", "13911987 19 18123765393895060616", "14739800 52 15647626686913608548", "14863182 85 17917987261808566510", "14866123 147 10082925658722433845", "15502722 9 18411422812581310620", "15961568 22 17096373997738196213", "16752209 62 15697999592506291425", "16945 1 18343587313398459466", "17134986 127 18193286414881528940", "1813 80 17629777677335039822", "18186145 218 18114740417849036337", "19786989 88 18335985358364699176", "20361792 2 17773588313347906819", "20645477 70 18412259519566247835", "20671657 53 18123192303338873382", "20715895 44 12686741787459294351", "21639500 275 18343299283963953970", "22112679 90 16916792829388974683", "2255824 54 18060418023497237666", "23114952 82 18333737896499741908", "23419403 2 17322451142351431586", "23526113 38 17969510303112510883", "23557571 272 17169289185402564763", "23559900 14 17821727208734116235", "23598288 3 17272859697225408705", "23598291 2 17631470993866014577", "238 59 18337657663952994943", "2748010 2 18125736809837903386", "3060560 45 18270960258089145600", "312423 11 17988936526560682393", "3323516 105 18411135823188709115", "458136 41 18268451172454249818", "46194498 28 18334013874013090863", "5281201 14 18334573495583356125", "57527585 21 18042108998948260589", "59682541 52 18127385906002953189", "6049 1 17968669224204118433", "633830 44 17702399522400948560", "7471813 234 17916579826383553250", "77492 1 17132115727859168667", "81228 2 17260186593275856858", "8272917 22 18342465824412356673", "9981440 41 15117284008854491440" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41035, 10, -2 }, { 812, 10, -2 }, { 282, 10, -2 }, { 169, 10, -2 }, { 88, 10, -1 }, { 46, 10, -2 }, { -38, 10, -2 }, { -96, 10, -2 }, { -247, 10, -2 }, { -471, 10, -2 }, { -82, 10, -2 }, { 118, 10, -2 }, { -54, 10, -2 }, { 85, 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 { 867203, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 16, 4, 7, 11, 14, 15, 8, 12, 3, 9, 5, 10, 6, 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 { "26", "1 -0.18", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.27", "18 0.18", "19 -0.15", "2 -0.18", "20 0.18", "27 0.36", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "4 0.29", "6 0.41", "8 -0.14", "9 -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 { 28, 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 { "5", "1 3 cation", "1 3 donor", "6 10 13 14 18 19 20 rings", "6 4 5 6 7 8 9 rings", "6 8 9 11 12 15 16 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }