PC-Compound ::= { id { id cid 15051759 }, 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, 52, 53, 54 }, 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, c, c, h, 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, 1, 2, 2, 3, 4, 4, 5, 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, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 10, 14, 14, 39, 18, 20, 27, 22, 29, 27, 28, 29, 12, 13, 18, 15, 19, 27, 48, 49, 13, 14, 32, 15, 33, 16, 34, 35, 17, 20, 36, 19, 22, 21, 23, 37, 38, 26, 40, 41, 24, 25, 42, 25, 43, 28, 44, 45, 46, 47, 30, 31, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, 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, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 15, below 33, 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 20, below 36, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -10649, 10, -4 }, { -19578, 10, -4 }, { -45327, 10, -4 }, { 10901, 10, -4 }, { 26059, 10, -4 }, { 21602, 10, -4 }, { 30418, 10, -4 }, { 13028, 10, -4 }, { -33413, 10, -4 }, { -5596, 10, -4 }, { 1825, 10, -3 }, { -20688, 10, -4 }, { -22907, 10, -4 }, { -12364, 10, -4 }, { -16429, 10, -4 }, { 1975, 10, -4 }, { 10397, 10, -4 }, { -44693, 10, -4 }, { 6342, 10, -4 }, { 9306, 10, -4 }, { -56751, 10, -4 }, { 21988, 10, -4 }, { 13978, 10, -4 }, { 29524, 10, -4 }, { 25533, 10, -4 }, { -68868, 10, -4 }, { 17296, 10, -4 }, { 33422, 10, -4 }, { 20692, 10, -4 }, { 259, 10, -2 }, { 20649, 10, -4 }, { -20589, 10, -4 }, { -24208, 10, -4 }, { -23764, 10, -4 }, { -12837, 10, -4 }, { 931, 10, -4 }, { 19164, 10, -4 }, { 3667, 10, -4 }, { -15802, 10, -4 }, { -58458, 10, -4 }, { -54769, 10, -4 }, { 10844, 10, -4 }, { 38502, 10, -4 }, { -7107, 10, -3 }, { -7766, 10, -3 }, { -67435, 10, -4 }, { 42451, 10, -4 }, { 14529, 10, -4 }, { 22708, 10, -4 }, { 36836, 10, -4 }, { 22801, 10, -4 }, { 9713, 10, -4 }, { 24587, 10, -4 }, { 23619, 10, -4 } }, y { { 17674, 10, -4 }, { 1574, 10, -3 }, { -20515, 10, -4 }, { 2694, 10, -3 }, { -10532, 10, -4 }, { 40817, 10, -4 }, { -1306, 10, -3 }, { -29936, 10, -4 }, { -105, 10, -3 }, { 9777, 10, -4 }, { 47237, 10, -4 }, { -3267, 10, -4 }, { -6525, 10, -4 }, { 8879, 10, -4 }, { 2291, 10, -4 }, { 5135, 10, -4 }, { -146, 10, -4 }, { -8337, 10, -4 }, { 2488, 10, -4 }, { 17166, 10, -4 }, { 489, 10, -4 }, { -7647, 10, -4 }, { -2476, 10, -4 }, { -12478, 10, -4 }, { -9894, 10, -4 }, { -7885, 10, -4 }, { 38527, 10, -4 }, { -1497, 10, -3 }, { -22453, 10, -4 }, { -24568, 10, -4 }, { -37419, 10, -4 }, { -11173, 10, -4 }, { -16794, 10, -4 }, { 9353, 10, -4 }, { -3686, 10, -4 }, { -2579, 10, -4 }, { 1419, 10, -3 }, { 21329, 10, -4 }, { 13364, 10, -4 }, { 6066, 10, -4 }, { 7669, 10, -4 }, { -415, 10, -4 }, { -18295, 10, -4 }, { -15101, 10, -4 }, { -1483, 10, -4 }, { -13455, 10, -4 }, { -20766, 10, -4 }, { 44878, 10, -4 }, { 56294, 10, -4 }, { -2493, 10, -3 }, { -16049, 10, -4 }, { -37325, 10, -4 }, { -38683, 10, -4 }, { -46124, 10, -4 } }, z { { -5851, 10, -4 }, { 15802, 10, -4 }, { 402, 10, -4 }, { 6654, 10, -4 }, { 14024, 10, -4 }, { 21585, 10, -4 }, { -45385, 10, -4 }, { 13312, 10, -4 }, { -4494, 10, -4 }, { -16405, 10, -4 }, { -238, 10, -4 }, { 1789, 10, -4 }, { -12571, 10, -4 }, { 5529, 10, -4 }, { -22865, 10, -4 }, { 10497, 10, -4 }, { -1037, 10, -4 }, { -1087, 10, -4 }, { -14286, 10, -4 }, { 16703, 10, -4 }, { 651, 10, -4 }, { 1336, 10, -4 }, { -24929, 10, -4 }, { -9352, 10, -4 }, { -22453, 10, -4 }, { 4002, 10, -4 }, { 10332, 10, -4 }, { -33569, 10, -4 }, { 19226, 10, -4 }, { 33262, 10, -4 }, { 39416, 10, -4 }, { 9173, 10, -4 }, { -15673, 10, -4 }, { -26942, 10, -4 }, { -31318, 10, -4 }, { 18226, 10, -4 }, { 20472, 10, -4 }, { 25119, 10, -4 }, { 24428, 10, -4 }, { -8621, 10, -4 }, { 8683, 10, -4 }, { -3514, 10, -3 }, { -7381, 10, -4 }, { -3938, 10, -4 }, { 5245, 10, -4 }, { 13324, 10, -4 }, { -30998, 10, -4 }, { -9376, 10, -4 }, { 763, 10, -4 }, { 32868, 10, -4 }, { 39403, 10, -4 }, { 39978, 10, -4 }, { 49547, 10, -4 }, { 33473, 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 "00E5ABEF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1011398, 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 { 61548, 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 { "10554248 39 17775565352384771589", "107951 10 17759237784367785280", "11578080 2 17968919921203288661", "11763715 3 18047192956147157154", "11796584 16 18410864278635608847", "12160290 23 17267490700184688433", "12788726 201 17903659387920711457", "13009979 54 17754728334625758058", "13383661 66 17395069504046818107", "133893 2 17766233851815644789", "14022347 108 17985834726611899533", "14068700 675 17679574546162141106", "14955137 171 17703789266955272800", "15475509 35 18113332021143374283", "15664445 248 18272098162302765766", "15878777 1 12300877681641279418", "1813 80 17988659449113693748", "19315092 285 17751345202425579186", "20775530 9 17679560273869947371", "21756936 100 12891640331491330354", "23419403 2 17116122433869909796", "23559900 14 17918003780262894959", "239999 70 18270964660435814379", "3380486 77 17622955293336174311", "3411729 13 18127689542393965801", "3493558 16 13311379225616650179", "376196 1 17839176664441403345", "394222 165 17840847874738860593", "57527452 28 17967259684990117622", "57527573 199 16892862306640185602", "59444896 2 14856381998721967492", "6086070 43 18267852910097606133", "9841814 1 18412820279196890921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57607, 10, -2 }, { 821, 10, -2 }, { 424, 10, -2 }, { 388, 10, -2 }, { 188, 10, -1 }, { 97, 10, -2 }, { -255, 10, -2 }, { 489, 10, -2 }, { -206, 10, -2 }, { -519, 10, -2 }, { 612, 10, -2 }, { -601, 10, -2 }, { -97, 10, -2 }, { -74, 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 { 1241704, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3121, 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 { 2, 53, 35, 13, 10, 41, 64, 57, 31, 33, 66, 8, 25, 7, 46, 22, 28, 49, 16, 45, 17, 63, 24, 38, 59, 60, 34, 32, 42, 48, 68, 20, 15, 4, 61, 54, 12, 14, 52, 58, 65, 50, 5, 29, 44, 37, 18, 21, 19, 9, 40, 69, 55, 30, 51, 67, 23, 6, 39, 27, 47, 11, 1, 43, 56, 36, 26, 62, 3 } } } } }, 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 -0.05", "13 -0.05", "14 0.65", "15 0.46", "16 0.14", "17 -0.14", "18 0.57", "19 0.1", "2 -0.68", "20 0.28", "21 0.06", "22 0.08", "23 -0.15", "24 -0.15", "25 0.09", "27 0.78", "28 0.42", "29 0.66", "3 -0.57", "30 0.06", "32 0.1", "33 0.1", "39 0.4", "4 -0.43", "42 0.15", "43 0.15", "47 0.06", "48 0.37", "49 0.37", "5 -0.23", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.36" } }, { 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 { 98, 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 { "12", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "1 31 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 1 10 14 16 17 19 rings", "6 17 19 22 23 24 25 rings", "7 1 9 10 12 13 14 15 rings" } } }, count { heavy-atom 31, 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 } }