PC-Compounds ::= { { id { id cid 65475233 }, 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 }, element { cl, s, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21 }, aid2 { 18, 7, 9, 5, 6, 10, 11, 22, 12, 14, 13, 16, 27, 28, 17, 12, 15, 13, 18, 14, 17, 16, 19, 23, 19, 20, 21, 24, 21, 25, 26 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single } }, 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 }, conformers { { x { { 16155, 10, -4 }, { 29344, 10, -4 }, { -40258, 10, -4 }, { 2045, 10, -4 }, { -26472, 10, -4 }, { -45141, 10, -4 }, { 17168, 10, -4 }, { -44877, 10, -4 }, { 41947, 10, -4 }, { -9615, 10, -4 }, { 15728, 10, -4 }, { -22568, 10, -4 }, { 22501, 10, -4 }, { -34435, 10, -4 }, { -9143, 10, -4 }, { -33736, 10, -4 }, { 37111, 10, -4 }, { 23437, 10, -4 }, { -20699, 10, -4 }, { 44372, 10, -4 }, { 37136, 10, -4 }, { 295, 10, -4 }, { 369, 10, -4 }, { -19272, 10, -4 }, { 54867, 10, -4 }, { 42497, 10, -4 }, { -44217, 10, -4 }, { -54057, 10, -4 } }, y { { 32383, 10, -4 }, { -26711, 10, -4 }, { 15006, 10, -4 }, { 9217, 10, -4 }, { 15965, 10, -4 }, { 4486, 10, -4 }, { -15494, 10, -4 }, { -19667, 10, -4 }, { -18449, 10, -4 }, { 2471, 10, -4 }, { 7298, 10, -4 }, { 6033, 10, -4 }, { -4728, 10, -4 }, { -1264, 10, -4 }, { -8644, 10, -4 }, { -12361, 10, -4 }, { -647, 10, -3 }, { 17214, 10, -4 }, { -15749, 10, -4 }, { 3884, 10, -4 }, { 15581, 10, -4 }, { 17737, 10, -4 }, { -12102, 10, -4 }, { -2421, 10, -3 }, { 2932, 10, -4 }, { 2371, 10, -3 }, { -24785, 10, -4 }, { -1682, 10, -3 } }, z { { -9632, 10, -4 }, { 11433, 10, -4 }, { 13196, 10, -4 }, { 4011, 10, -4 }, { 12401, 10, -4 }, { 5637, 10, -4 }, { 10136, 10, -4 }, { -12961, 10, -4 }, { 4454, 10, -4 }, { 134, 10, -4 }, { 996, 10, -4 }, { 4316, 10, -4 }, { 414, 10, -3 }, { 17, 10, -4 }, { -8474, 10, -4 }, { -8605, 10, -4 }, { 79, 10, -3 }, { -5308, 10, -4 }, { -12662, 10, -4 }, { -5571, 10, -4 }, { -8448, 10, -4 }, { 9264, 10, -4 }, { -12485, 10, -4 }, { -19386, 10, -4 }, { -8103, 10, -4 }, { -13349, 10, -4 }, { -2167, 10, -3 }, { -9781, 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 "03E712A100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 751688, 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 { 61182, 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 { "10062212 137 18201434779369196871", "10616163 171 18272373121782979239", "11578080 2 18125971963418831680", "12107183 9 17907300953293877681", "12236239 1 18342740723878585100", "12553582 1 18189329079143648714", "12670546 56 18201433713848016261", "12788726 201 18059579152376927427", "13009979 54 18201158754552984810", "13167823 11 18413392046496721943", "13533116 47 18336262440170504403", "13583140 156 18113909247515209521", "14178342 30 18195512912915902840", "14294032 229 17560249003840294609", "14576447 43 18410852205060078742", "15375462 189 18409165476718350378", "16752209 62 17774714342436123455", "17349148 13 17845923066379141373", "17492 89 18344149206542740383", "17818456 19 17985835830213156417", "1813 80 18119535340992943150", "19422 9 18413106169046774494", "20281475 54 18412256229420774002", "20600515 1 16988562355744432672", "20645477 70 17894619362199187602", "21634736 98 18268145547103144086", "2255824 54 18262519311928822044", "23557571 272 16630535050549747815", "23559900 14 17203340970378736876", "23598291 2 18411700971848569644", "25147074 1 18272090513641134207", "2838139 119 14563960151592266542", "3060560 45 18042398209445361364", "312423 11 18340492261117436383", "474 4 18116715325395491084", "5104073 3 18272370892631220811", "573450 72 18131348596620694571", "7064713 232 17916580917131277202", "7097593 13 18340201886631027627", "77492 1 18413671309464983448", "84936 182 18054231209165750192", "9981440 41 17331675160061495144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40213, 10, -2 }, { 932, 10, -2 }, { 282, 10, -2 }, { 121, 10, -2 }, { 357, 10, -2 }, { 43, 10, -2 }, { 1, 10, -2 }, { -165, 10, -2 }, { 28, 10, -2 }, { -218, 10, -2 }, { 6, 10, -2 }, { 85, 10, -2 }, { -13, 10, -2 }, { -273, 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 { 87209, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2214, 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 { 2, 3, 23, 24, 4, 1, 20, 15, 9, 16, 19, 14, 13, 21, 6, 12, 22, 5, 11, 18, 8, 17, 10, 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 { "28", "1 -0.18", "10 0.1", "11 0.1", "12 0.29", "13 0.29", "14 0.29", "15 -0.15", "16 0.1", "17 0.29", "18 0.18", "19 -0.15", "2 0.44", "20 -0.15", "21 -0.15", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "3 0.24", "4 -0.6", "5 -0.41", "6 -0.41", "7 -0.51", "8 -0.9", "9 -0.51" } }, { 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 { 2, 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 { "12", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 acceptor", "5 2 7 9 13 17 rings", "5 3 5 6 12 14 rings", "6 10 12 14 15 16 19 rings", "6 11 13 17 18 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 17 } } }