PC-Compound ::= { id { id cid 14854591 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 27, 28, 29, 29, 29 }, aid2 { 10, 14, 14, 22, 19, 26, 20, 28, 22, 26, 27, 28, 12, 13, 32, 15, 18, 26, 44, 45, 13, 14, 30, 15, 31, 16, 33, 34, 17, 19, 35, 18, 20, 21, 36, 37, 23, 24, 38, 25, 24, 39, 27, 40, 41, 42, 43, 29, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 16, above 14, top 17, bottom 19, below 35, parity any, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 11054, 10, -4 }, { 29831, 10, -4 }, { 8591, 10, -4 }, { -12144, 10, -4 }, { 29911, 10, -4 }, { 16786, 10, -4 }, { -57368, 10, -4 }, { -12018, 10, -4 }, { 19526, 10, -4 }, { -2168, 10, -4 }, { 769, 10, -3 }, { 14157, 10, -4 }, { 5025, 10, -4 }, { 15809, 10, -4 }, { -2213, 10, -4 }, { 7953, 10, -4 }, { -7035, 10, -4 }, { -11646, 10, -4 }, { 12044, 10, -4 }, { -16269, 10, -4 }, { -25432, 10, -4 }, { 3557, 10, -3 }, { -29958, 10, -4 }, { -3453, 10, -3 }, { 50178, 10, -4 }, { 11491, 10, -4 }, { -48817, 10, -4 }, { -10266, 10, -4 }, { -5753, 10, -4 }, { 14349, 10, -4 }, { -385, 10, -4 }, { 22481, 10, -4 }, { -12378, 10, -4 }, { 2831, 10, -4 }, { 9689, 10, -4 }, { 7024, 10, -4 }, { 22849, 10, -4 }, { -29037, 10, -4 }, { -36952, 10, -4 }, { 55075, 10, -4 }, { 54752, 10, -4 }, { 51495, 10, -4 }, { -51842, 10, -4 }, { 9116, 10, -4 }, { 3327, 10, -4 }, { 3988, 10, -4 }, { -4807, 10, -4 }, { -13143, 10, -4 } }, y { { -18774, 10, -4 }, { -9851, 10, -4 }, { 24129, 10, -4 }, { 19451, 10, -4 }, { -126, 10, -4 }, { 33911, 10, -4 }, { -874, 10, -4 }, { 8293, 10, -4 }, { -35364, 10, -4 }, { -22995, 10, -4 }, { 46653, 10, -4 }, { -2179, 10, -3 }, { -33805, 10, -4 }, { -1244, 10, -3 }, { -35725, 10, -4 }, { 936, 10, -4 }, { -1498, 10, -4 }, { -13469, 10, -4 }, { 11358, 10, -4 }, { 7899, 10, -4 }, { -1579, 10, -3 }, { -3616, 10, -4 }, { 5484, 10, -4 }, { -6329, 10, -4 }, { -1572, 10, -4 }, { 34809, 10, -4 }, { -8826, 10, -4 }, { 18377, 10, -4 }, { 31546, 10, -4 }, { -17113, 10, -4 }, { -37334, 10, -4 }, { -38512, 10, -4 }, { -39413, 10, -4 }, { -43355, 10, -4 }, { 5048, 10, -4 }, { 9506, 10, -4 }, { 11281, 10, -4 }, { -25001, 10, -4 }, { 12907, 10, -4 }, { -11238, 10, -4 }, { 3424, 10, -4 }, { 4754, 10, -4 }, { -18359, 10, -4 }, { 55537, 10, -4 }, { 46877, 10, -4 }, { 34171, 10, -4 }, { 30747, 10, -4 }, { 39262, 10, -4 } }, z { { -15149, 10, -4 }, { -4249, 10, -4 }, { -6877, 10, -4 }, { 8321, 10, -4 }, { 16705, 10, -4 }, { -26038, 10, -4 }, { -1599, 10, -4 }, { 289, 10, -2 }, { 7981, 10, -4 }, { -1267, 10, -3 }, { -9198, 10, -4 }, { 886, 10, -3 }, { 7625, 10, -4 }, { -3054, 10, -4 }, { -5395, 10, -4 }, { -1179, 10, -4 }, { -2419, 10, -4 }, { -8276, 10, -4 }, { -11781, 10, -4 }, { 2367, 10, -4 }, { -9239, 10, -4 }, { 6433, 10, -4 }, { 1291, 10, -4 }, { -4508, 10, -4 }, { 3789, 10, -4 }, { -15012, 10, -4 }, { -5592, 10, -4 }, { 22189, 10, -4 }, { 27775, 10, -4 }, { 18606, 10, -4 }, { 16288, 10, -4 }, { 17216, 10, -4 }, { -3613, 10, -4 }, { -1145, 10, -3 }, { 8795, 10, -4 }, { -21363, 10, -4 }, { -13506, 10, -4 }, { -13771, 10, -4 }, { 5068, 10, -4 }, { 2368, 10, -4 }, { 12377, 10, -4 }, { -5026, 10, -4 }, { -10251, 10, -4 }, { -13879, 10, -4 }, { -41, 10, -4 }, { 23579, 10, -4 }, { 3864, 10, -3 }, { 25483, 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 "00E2A9BF00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 100705, 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 { 51387, 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 12679453214091287473", "1100329 8 18264485268383350830", "11578080 2 17765683885817625296", "12293681 160 17914354595327933369", "12788726 201 17987534743503573888", "13004483 165 18046892789361958347", "13140716 1 18193271021307341767", "13965767 371 17622183268732852920", "14223421 5 18052813646181504959", "14787075 74 18058435659608488963", "14955137 171 18260832617936555278", "15420108 30 17551542962405623880", "16945 1 18262224599462335927", "20510252 161 17845932927249727267", "20600515 1 18268698567292552564", "20642791 178 18336826523921042725", "20691752 17 18119551863663422646", "20739085 24 18267313032123014255", "23419403 2 16686472850610130446", "23559900 14 18262784277446872823", "3380486 145 15889970692877986411", "350125 39 18126277546167988394", "35225 105 16600746166364669012", "3797600 57 17702652259877887338", "392239 28 17917134078817548562", "394222 165 18190471647570361313", "469060 322 18334857173772859632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53491, 10, -2 }, { 628, 10, -2 }, { 491, 10, -2 }, { 206, 10, -2 }, { 389, 10, -2 }, { 236, 10, -2 }, { -96, 10, -2 }, { -15, 10, -1 }, { 14, 10, -2 }, { -216, 10, -2 }, { 74, 10, -2 }, { -32, 10, -2 }, { 224, 10, -2 }, { -193, 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 { 1162832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2855, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 27, 28, 22, 50, 52, 13, 41, 10, 44, 26, 37, 46, 45, 3, 48, 6, 21, 25, 5, 30, 39, 34, 19, 47, 51, 8, 33, 40, 53, 16, 20, 43, 11, 35, 12, 9, 2, 42, 15, 36, 7, 38, 29, 14, 24, 18, 1, 32, 49, 31, 17, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.26", "10 -0.49", "11 -0.8", "12 -0.04", "13 -0.04", "14 0.65", "15 0.46", "16 0.14", "17 -0.14", "18 0.1", "19 0.28", "2 -0.43", "20 0.08", "21 -0.15", "22 0.66", "23 -0.15", "24 0.09", "25 0.06", "26 0.78", "27 0.42", "28 0.66", "29 0.06", "3 -0.43", "30 0.1", "31 0.1", "32 0.36", "38 0.15", "39 0.15", "4 -0.23", "43 0.06", "44 0.37", "45 0.37", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.68" } }, { 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 { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "6 1 10 14 16 17 18 rings", "6 17 18 20 21 23 24 rings", "7 1 9 10 12 13 14 15 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }