PC-Compounds ::= { { id { id cid 60652 }, 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 }, element { cl, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 22 }, aid2 { 18, 6, 16, 17, 11, 21, 31, 12, 21, 17, 20, 7, 8, 23, 9, 10, 14, 15, 11, 24, 13, 25, 12, 13, 26, 18, 27, 19, 28, 20, 29, 30, 22, 22, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 23, 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 }, conformers { { x { { -2308, 10, -3 }, { -9413, 10, -4 }, { 3699, 10, -3 }, { 46425, 10, -4 }, { -10275, 10, -4 }, { -6992, 10, -4 }, { 7129, 10, -4 }, { -18106, 10, -4 }, { 14213, 10, -4 }, { 1301, 10, -3 }, { 27361, 10, -4 }, { 33493, 10, -4 }, { 26227, 10, -4 }, { -15632, 10, -4 }, { -29991, 10, -4 }, { -14066, 10, -4 }, { -7195, 10, -4 }, { -25712, 10, -4 }, { -40072, 10, -4 }, { -14569, 10, -4 }, { 48188, 10, -4 }, { -37932, 10, -4 }, { -8458, 10, -4 }, { 9962, 10, -4 }, { 7369, 10, -4 }, { 30705, 10, -4 }, { -6249, 10, -4 }, { -31735, 10, -4 }, { -16546, 10, -4 }, { -3407, 10, -4 }, { 35989, 10, -4 }, { -49589, 10, -4 }, { -17776, 10, -4 }, { 57232, 10, -4 }, { -4588, 10, -3 } }, y { { -3535, 10, -3 }, { 19201, 10, -4 }, { -1246, 10, -4 }, { -11186, 10, -4 }, { 40644, 10, -4 }, { 6185, 10, -4 }, { 1407, 10, -4 }, { -3995, 10, -4 }, { 3276, 10, -4 }, { -4832, 10, -4 }, { -1388, 10, -4 }, { -7643, 10, -4 }, { -9435, 10, -4 }, { -13732, 10, -4 }, { -2885, 10, -4 }, { 20315, 10, -4 }, { 31199, 10, -4 }, { -2297, 10, -3 }, { -12121, 10, -4 }, { 33927, 10, -4 }, { -7208, 10, -4 }, { -22164, 10, -4 }, { 8972, 10, -4 }, { 7904, 10, -4 }, { -6243, 10, -4 }, { -14278, 10, -4 }, { -14438, 10, -4 }, { 4914, 10, -4 }, { 12098, 10, -4 }, { 32817, 10, -4 }, { 2584, 10, -4 }, { -11488, 10, -4 }, { 39228, 10, -4 }, { -8325, 10, -4 }, { -2929, 10, -3 } }, z { { -18811, 10, -4 }, { 1026, 10, -4 }, { -1487, 10, -3 }, { 2627, 10, -4 }, { -2154, 10, -4 }, { 802, 10, -3 }, { 7091, 10, -4 }, { 4963, 10, -4 }, { -4824, 10, -4 }, { 18117, 10, -4 }, { -511, 10, -3 }, { 571, 10, -3 }, { 17602, 10, -4 }, { -4387, 10, -4 }, { 11733, 10, -4 }, { -11433, 10, -4 }, { 6456, 10, -4 }, { -715, 10, -3 }, { 8967, 10, -4 }, { -13324, 10, -4 }, { -9774, 10, -4 }, { -473, 10, -4 }, { 18594, 10, -4 }, { -13636, 10, -4 }, { 2731, 10, -3 }, { 26221, 10, -4 }, { -9772, 10, -4 }, { 19077, 10, -4 }, { -18001, 10, -4 }, { 16456, 10, -4 }, { -24177, 10, -4 }, { 14162, 10, -4 }, { -22173, 10, -4 }, { -15583, 10, -4 }, { -2527, 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 "0000ECEC00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 514686, 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 { 3563, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10764073 3 15334102930026739563", "11069576 57 16906911819175753719", "11477941 20 18337124436102138676", "11578080 2 17969760029717700805", "12160290 23 18119788258441828889", "12403259 327 15912780491167275947", "12553582 1 18335977666200111251", "12714826 92 18343018857064745722", "12788726 201 18187357676116460633", "13004483 165 18410291432322669549", "13009979 54 17843420702336811171", "13149001 5 17974811139302487653", "133893 2 17687735452212067363", "13583140 156 17843654735568981186", "13681431 1 17975687604461345537", "13931106 250 18268975527688994407", "14251751 93 18191592956357923302", "14739800 52 10737861979875960862", "14863182 85 16473724076243491051", "14910302 57 17915481436101269566", "14955137 171 18194148376168295219", "16752209 62 18263910064898439131", "1813 80 18266735960232545731", "200 152 17676210182119316354", "20361792 2 18264479753845685907", "20600515 1 17987816218437540863", "21285901 2 18129115454329852471", "21330990 113 17916041095808976547", "21339142 126 18410857633492597771", "21421566 26 18411425015825849700", "21524375 3 17610336043670537313", "22112679 90 18338536216983534385", "22907989 373 18336542699101654621", "23402539 116 18187088360255734354", "23419403 2 16621741251113993979", "23557571 272 18340474643272540224", "23559900 14 17418098770958018746", "23566358 27 17615419490259274627", "23598288 3 18116705218915106379", "26353 1 18190446341549226893", "352729 6 17689987943278234345", "4409770 3 18337945671986341461", "497634 4 17702407129547392288", "603831 33 18113336397340424106", "6049 1 18130777933233265720", "633830 44 16807317713067271510", "6786 2 17621049659649863921", "6992083 37 18200328713768981411", "70251023 43 18335710463578683506", "7164475 11 18261111833923758094", "7364860 26 17764592405910255769", "7471813 234 18187927317919202780", "7615 1 17386560250910078640", "7970288 3 18336549429237241051", "81228 2 18336539435216673001", "90316 7 18411700984875915779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4347, 10, -1 }, { 742, 10, -2 }, { 399, 10, -2 }, { 162, 10, -2 }, { 61, 10, -1 }, { 382, 10, -2 }, { 0, 10, 0 }, { -64, 10, -1 }, { -64, 10, -2 }, { -407, 10, -2 }, { -201, 10, -2 }, { 18, 10, -2 }, { -44, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 968274, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2334, 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 { 3, 71, 82, 45, 34, 22, 67, 54, 4, 90, 91, 86, 68, 59, 73, 15, 50, 24, 66, 63, 78, 5, 49, 12, 20, 80, 88, 35, 87, 75, 89, 79, 76, 36, 23, 7, 72, 18, 13, 69, 46, 17, 33, 74, 58, 84, 19, 65, 48, 61, 77, 53, 70, 92, 81, 30, 21, 26, 38, 47, 60, 40, 41, 85, 25, 29, 6, 37, 28, 64, 10, 39, 62, 32, 2, 27, 14, 8, 31, 51, 43, 9, 11, 1, 57, 83, 16, 56, 93, 55, 42, 44, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.23", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.3", "17 0.04", "18 0.18", "19 -0.15", "2 0.05", "20 0.08", "21 0.04", "22 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.03", "30 0.15", "31 0.27", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.57", "6 0.54", "7 -0.14", "8 -0.14", "9 -0.15" } }, { 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 { 3, 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 { "7", "1 3 donor", "3 2 5 17 cation", "3 3 4 21 cation", "5 2 5 16 17 20 rings", "5 3 4 11 12 21 rings", "6 7 9 10 11 12 13 rings", "6 8 14 15 18 19 22 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }