PC-Compounds ::= { { id { id cid 16850 }, 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 { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 6, 13, 11, 12, 13, 24, 36, 25, 37, 7, 8, 9, 10, 14, 11, 15, 12, 16, 13, 17, 18, 19, 20, 26, 21, 27, 22, 28, 23, 29, 24, 30, 25, 31, 23, 32, 24, 33, 25, 34, 35 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 21, 10, -4 }, { -68, 10, -4 }, { 91, 10, -4 }, { 46979, 10, -4 }, { -47134, 10, -4 }, { 7, 10, -4 }, { 43, 10, -4 }, { 12571, 10, -4 }, { -12604, 10, -4 }, { 74, 10, -4 }, { 11756, 10, -4 }, { -11858, 10, -4 }, { 57, 10, -4 }, { 5, 10, -3 }, { 25258, 10, -4 }, { -25263, 10, -4 }, { 115, 10, -4 }, { 23287, 10, -4 }, { -23432, 10, -4 }, { 91, 10, -4 }, { 36759, 10, -4 }, { -36806, 10, -4 }, { 124, 10, -4 }, { 35773, 10, -4 }, { -3589, 10, -3 }, { 26, 10, -4 }, { 26334, 10, -4 }, { -26284, 10, -4 }, { 14, 10, -3 }, { 22445, 10, -4 }, { -22716, 10, -4 }, { 97, 10, -4 }, { 46456, 10, -4 }, { -4645, 10, -3 }, { 156, 10, -4 }, { 44434, 10, -4 }, { -54846, 10, -4 } }, y { { 9599, 10, -4 }, { -24311, 10, -4 }, { 30945, 10, -4 }, { -28198, 10, -4 }, { -27945, 10, -4 }, { 3357, 10, -4 }, { 15319, 10, -4 }, { -5027, 10, -4 }, { -4956, 10, -4 }, { 26874, 10, -4 }, { -18169, 10, -4 }, { -18105, 10, -4 }, { 23307, 10, -4 }, { 16085, 10, -4 }, { 142, 10, -4 }, { 284, 10, -4 }, { 39515, 10, -4 }, { -25918, 10, -4 }, { -25793, 10, -4 }, { 28732, 10, -4 }, { -7614, 10, -4 }, { -7411, 10, -4 }, { 40369, 10, -4 }, { -20638, 10, -4 }, { -20445, 10, -4 }, { 7137, 10, -4 }, { 10314, 10, -4 }, { 10464, 10, -4 }, { 48472, 10, -4 }, { -36098, 10, -4 }, { -35985, 10, -4 }, { 29586, 10, -4 }, { -34, 10, -2 }, { -3081, 10, -4 }, { 50109, 10, -4 }, { -36943, 10, -4 }, { -2266, 10, -3 } }, z { { 17135, 10, -4 }, { -5474, 10, -4 }, { 2609, 10, -3 }, { -214, 10, -3 }, { -2137, 10, -4 }, { 3902, 10, -4 }, { -5063, 10, -4 }, { 2617, 10, -4 }, { 2611, 10, -4 }, { 2541, 10, -4 }, { -2123, 10, -4 }, { -2124, 10, -4 }, { 16647, 10, -4 }, { -18903, 10, -4 }, { 5789, 10, -4 }, { 5775, 10, -4 }, { -306, 10, -3 }, { -3762, 10, -4 }, { -3758, 10, -4 }, { -24859, 10, -4 }, { 4221, 10, -4 }, { 4209, 10, -4 }, { -16985, 10, -4 }, { -574, 10, -4 }, { -576, 10, -4 }, { -25035, 10, -4 }, { 9469, 10, -4 }, { 9449, 10, -4 }, { 3046, 10, -4 }, { -7496, 10, -4 }, { -7481, 10, -4 }, { -35693, 10, -4 }, { 6727, 10, -4 }, { 6729, 10, -4 }, { -21802, 10, -4 }, { -5553, 10, -4 }, { 544, 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 "000041D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760911, 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 { 45819, 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 16612272965397206022", "10871710 139 17900296089626064732", "11045515 52 18261114058168347318", "11101153 10 18114760265615676334", "11640471 11 15877556807327056453", "12035759 4 18119562953115630364", "12160290 23 17909525290886620970", "12173636 292 17334781877430852392", "12730499 353 16533705115403573052", "12788726 201 17897440588618747482", "13004483 165 18262796263745995650", "13132413 78 18342180015481367477", "13134695 92 18130217268065223839", "13140716 1 18271808977707388818", "133893 2 18046641258950067619", "13681431 1 18188781672180596536", "14181834 199 18193848251868377069", "14817 1 12661362622809538372", "14863182 85 17474098182382238923", "14955137 171 18049758322563806378", "16945 1 18342175570105768201", "17357779 13 18266718256403622007", "17980427 26 17197962378075083185", "1813 80 18260265278194118170", "18785283 64 17828769774178825771", "20600515 1 18341903952342908439", "20602899 9 17545306489344592500", "20642791 178 17613718536906422100", "20739085 24 18267891469480656875", "21304303 282 16889146601872852364", "2255824 54 17976822308919217719", "22907989 373 18191307066164888966", "23366157 5 17973997655042390355", "23419403 2 18126255705873938817", "23559900 14 18118396478996438651", "25222932 49 14754455127575779495", "283562 15 18264206924712534442", "298252 57 16599005725394571381", "3380486 145 17769615919797467650", "350125 39 18268997484379644914", "4409770 3 18046894983868882735", "458136 41 17617112733791779323", "46194498 28 17897430921417725143", "497634 4 18128551379643345990", "6443956 14 18411417353904893067", "7364860 26 18053662757147492003", "81228 2 18119830022429547570", "9925002 15 18192458305888641452" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 543, 10, -2 }, { 53, 10, -1 }, { 164, 10, -2 }, { 15, 10, -2 }, { 405, 10, -2 }, { -12, 10, -2 }, { -856, 10, -2 }, { -12, 10, -2 }, { -12, 10, -2 }, { 154, 10, -2 }, { -1, 10, -2 }, { 228, 10, -2 }, { -1, 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 { 1121768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2476, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.43", "10 0.09", "11 0.08", "12 0.08", "13 0.63", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.17", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 -0.53", "5 -0.53", "6 0.71", "7 -0.14", "8 -0.14", "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 { 4, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 6 7 10 13 rings", "6 2 6 8 9 11 12 rings", "6 7 10 14 17 20 23 rings", "6 8 11 15 18 21 24 rings", "6 9 12 16 19 22 25 rings" } } }, count { heavy-atom 25, 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 5 } } }