PC-Compounds ::= { { id { id cid 68981353 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 20, 19, 8, 19, 34, 13, 20, 41, 18, 28, 22, 50, 51, 8, 9, 30, 31, 32, 33, 12, 18, 14, 15, 20, 16, 17, 21, 25, 35, 22, 24, 16, 36, 17, 37, 38, 39, 40, 23, 23, 42, 26, 43, 27, 44, 28, 45, 29, 46, 29, 47, 48, 49 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 21, ltop 11, lbottom 42, right 23, rtop 19, rbottom 43, 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, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 38988, 10, -4 }, { -38485, 10, -4 }, { -4724, 10, -3 }, { 48966, 10, -4 }, { -82938, 10, -4 }, { 6843, 10, -3 }, { -69688, 10, -4 }, { -60772, 10, -4 }, { -71051, 10, -4 }, { 25022, 10, -4 }, { -146, 10, -4 }, { -62184, 10, -4 }, { 6271, 10, -3 }, { 13665, 10, -4 }, { 23794, 10, -4 }, { 1082, 10, -4 }, { 11211, 10, -4 }, { -81166, 10, -4 }, { -37223, 10, -4 }, { 38138, 10, -4 }, { -13444, 10, -4 }, { 72221, 10, -4 }, { -24273, 10, -4 }, { 66677, 10, -4 }, { -63683, 10, -4 }, { 85699, 10, -4 }, { 80155, 10, -4 }, { -74127, 10, -4 }, { 89665, 10, -4 }, { -79642, 10, -4 }, { -65747, 10, -4 }, { -60521, 10, -4 }, { -64683, 10, -4 }, { -45209, 10, -4 }, { -54088, 10, -4 }, { 14396, 10, -4 }, { 32276, 10, -4 }, { -7487, 10, -4 }, { 10428, 10, -4 }, { -88382, 10, -4 }, { 4689, 10, -3 }, { -14051, 10, -4 }, { -24084, 10, -4 }, { 60003, 10, -4 }, { -56892, 10, -4 }, { 93218, 10, -4 }, { 83261, 10, -4 }, { -75728, 10, -4 }, { 100159, 10, -4 }, { 75553, 10, -4 }, { 58847, 10, -4 } }, y { { -20564, 10, -4 }, { 29278, 10, -4 }, { 13068, 10, -4 }, { 393, 10, -4 }, { -21883, 10, -4 }, { 206, 10, -2 }, { 12278, 10, -4 }, { 18129, 10, -4 }, { -2721, 10, -4 }, { -1977, 10, -4 }, { 10017, 10, -4 }, { -11143, 10, -4 }, { -2826, 10, -4 }, { -9296, 10, -4 }, { 11338, 10, -4 }, { -3299, 10, -4 }, { 17334, 10, -4 }, { -8539, 10, -4 }, { 1914, 10, -3 }, { -8243, 10, -4 }, { 16345, 10, -4 }, { 7064, 10, -4 }, { 11851, 10, -4 }, { -16129, 10, -4 }, { -24928, 10, -4 }, { 3653, 10, -4 }, { -19541, 10, -4 }, { -2975, 10, -3 }, { -965, 10, -3 }, { 16856, 10, -4 }, { 14921, 10, -4 }, { 29043, 10, -4 }, { 1567, 10, -3 }, { 4643, 10, -4 }, { -7094, 10, -4 }, { -19682, 10, -4 }, { 17326, 10, -4 }, { -9443, 10, -4 }, { 277, 10, -2 }, { -2491, 10, -4 }, { 1019, 10, -3 }, { 25317, 10, -4 }, { 3114, 10, -4 }, { -24379, 10, -4 }, { -31682, 10, -4 }, { 11258, 10, -4 }, { -29893, 10, -4 }, { -40422, 10, -4 }, { -12307, 10, -4 }, { 27563, 10, -4 }, { 23587, 10, -4 } }, z { { -3596, 10, -4 }, { -5818, 10, -4 }, { 8351, 10, -4 }, { -147, 10, -4 }, { 7647, 10, -4 }, { 4972, 10, -4 }, { -1994, 10, -4 }, { 8931, 10, -4 }, { -1072, 10, -4 }, { -2815, 10, -4 }, { -3815, 10, -4 }, { -7692, 10, -4 }, { 1037, 10, -4 }, { 655, 10, -4 }, { -6785, 10, -4 }, { 154, 10, -4 }, { -7286, 10, -4 }, { 64, 10, -2 }, { 971, 10, -4 }, { -2322, 10, -4 }, { -4346, 10, -4 }, { 3541, 10, -4 }, { 2166, 10, -4 }, { -332, 10, -4 }, { -6651, 10, -4 }, { 4672, 10, -4 }, { 8, 10, -2 }, { 1071, 10, -4 }, { 3303, 10, -4 }, { -1405, 10, -4 }, { -11893, 10, -4 }, { 8012, 10, -4 }, { 18865, 10, -4 }, { 13653, 10, -4 }, { -13701, 10, -4 }, { 3777, 10, -4 }, { -9965, 10, -4 }, { 2751, 10, -4 }, { -10476, 10, -4 }, { 11806, 10, -4 }, { 1367, 10, -4 }, { -10461, 10, -4 }, { 8577, 10, -4 }, { -2334, 10, -4 }, { -11726, 10, -4 }, { 6621, 10, -4 }, { -278, 10, -4 }, { 2204, 10, -4 }, { 4182, 10, -4 }, { 6759, 10, -4 }, { 3987, 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 "041C926900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94065, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50749, 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 { "10100884 174 18337389461175211611", "10162869 55 17676489467422017148", "10391435 84 18410567388915153797", "10625338 86 15267063631549086987", "10666366 153 11602817961646272488", "10939801 23 18342455992953128750", "11135609 99 18411420652619079463", "11181472 205 9655585114959425838", "12013929 27 17677899122970959295", "12498461 61 18334850573205217530", "12522641 126 18042131015135716316", "13383668 251 18337096969443726112", "13692114 37 18186801375453779322", "13914758 101 8646767802805878476", "13947934 56 18408041802533598901", "14142895 15 18409451427673859012", "14202775 3 18269840827369194686", "14251764 18 18411700984918250244", "14279260 333 18333729113941254195", "14428016 248 12679172839248794482", "14671636 106 18410575114786158107", "15064981 113 13912586287474372899", "15461852 350 18334299755631638516", "15728490 51 18412825789487093551", "1754908 1 18060697286639650858", "17686467 74 18343578551370465352", "18335252 98 18273498957180623766", "18608769 82 18342173362645513189", "19611394 137 18059574732617885241", "20165401 70 17969777472545527042", "21130935 74 18268148661308114858", "21315763 28 18410010997287538464", "21795232 338 17703780474629632295", "22002106 203 18057880446015645327", "22224240 67 18408603635209304714", "3178227 256 16845854602918528330", "3711267 37 13326852244784787666", "395649 100 18260268568603557099", "44802255 64 12757153485573022961", "4625314 4 18410854326373444461", "54039377 194 18335140934421497959", "54583773 228 18262806280358784188", "59682541 35 18131346415083315624", "5969126 39 17312819343077493469", "6691757 9 15985094224617982381", "9953998 17 18130791132105680905" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56514, 10, -2 }, { 3284, 10, -2 }, { 286, 10, -2 }, { 81, 10, -2 }, { 867, 10, -2 }, { 51, 10, -2 }, { -1, 10, -2 }, { 1582, 10, -2 }, { -575, 10, -2 }, { -459, 10, -2 }, { 1, 10, -1 }, { -56, 10, -2 }, { -7, 10, -2 }, { -4, 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 { 1212104, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3084, 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, 67, 37, 59, 31, 63, 77, 32, 49, 14, 98, 28, 93, 76, 23, 15, 62, 72, 99, 43, 83, 55, 44, 95, 34, 69, 100, 75, 92, 24, 39, 41, 81, 82, 29, 36, 35, 101, 51, 94, 4, 53, 90, 21, 74, 48, 18, 45, 78, 80, 19, 38, 40, 102, 17, 20, 88, 46, 103, 64, 42, 61, 87, 8, 10, 86, 22, 11, 60, 57, 65, 50, 2, 30, 56, 96, 71, 52, 25, 33, 70, 9, 47, 84, 13, 97, 12, 89, 26, 3, 5, 91, 6, 85, 54, 73, 16, 68, 27, 79, 66, 58, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.09", "11 0.03", "12 -0.15", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 0.62", "2 -0.57", "20 0.54", "21 -0.18", "22 0.1", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.73", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.4", "51 0.4", "6 -0.9", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 10 11 14 15 16 17 rings", "6 13 22 24 26 27 29 rings", "6 5 9 12 18 25 28 rings" } } }, count { heavy-atom 29, 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 4 } } }