PC-Compounds ::= { { id { id cid 52098551 }, 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 }, element { s, 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, c, c, c, 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, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 9, 14, 12, 16, 23, 25, 13, 26, 9, 11, 13, 9, 10, 17, 26, 43, 12, 15, 14, 32, 33, 34, 15, 18, 35, 19, 20, 21, 22, 36, 37, 38, 21, 39, 22, 40, 41, 42, 24, 27, 28, 29, 26, 44, 45, 30, 46, 31, 47, 48, 49, 50, 31, 51, 52 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -75629, 10, -4 }, { -25493, 10, -4 }, { 62252, 10, -4 }, { -72353, 10, -4 }, { 37214, 10, -4 }, { -72543, 10, -4 }, { -5213, 10, -3 }, { 29575, 10, -4 }, { -64982, 10, -4 }, { -45645, 10, -4 }, { -86107, 10, -4 }, { -30701, 10, -4 }, { -6663, 10, -3 }, { -89621, 10, -4 }, { -51803, 10, -4 }, { -11885, 10, -4 }, { 15753, 10, -4 }, { -103378, 10, -4 }, { -6099, 10, -4 }, { -3851, 10, -4 }, { 7719, 10, -4 }, { 9967, 10, -4 }, { 74981, 10, -4 }, { 82411, 10, -4 }, { 53204, 10, -4 }, { 39174, 10, -4 }, { 80447, 10, -4 }, { 9531, 10, -3 }, { 76718, 10, -4 }, { 93347, 10, -4 }, { 100777, 10, -4 }, { -9288, 10, -3 }, { -28429, 10, -4 }, { -26461, 10, -4 }, { -46393, 10, -4 }, { -105743, 10, -4 }, { -110855, 10, -4 }, { -104415, 10, -4 }, { -1231, 10, -3 }, { -7674, 10, -4 }, { 12092, 10, -4 }, { 15532, 10, -4 }, { 33025, 10, -4 }, { 55023, 10, -4 }, { 53712, 10, -4 }, { 75121, 10, -4 }, { 101234, 10, -4 }, { 83712, 10, -4 }, { 67587, 10, -4 }, { 74383, 10, -4 }, { 97633, 10, -4 }, { 110826, 10, -4 } }, y { { 16087, 10, -4 }, { 4609, 10, -4 }, { 266, 10, -4 }, { -26637, 10, -4 }, { -6853, 10, -4 }, { -6282, 10, -4 }, { 3665, 10, -4 }, { 1188, 10, -3 }, { 3551, 10, -4 }, { -7178, 10, -4 }, { -3877, 10, -4 }, { -6958, 10, -4 }, { -17399, 10, -4 }, { 7516, 10, -4 }, { -17368, 10, -4 }, { 6405, 10, -4 }, { 10057, 10, -4 }, { 12827, 10, -4 }, { 17602, 10, -4 }, { -2966, 10, -4 }, { 19427, 10, -4 }, { -1139, 10, -4 }, { -417, 10, -4 }, { -12188, 10, -4 }, { 9066, 10, -4 }, { 363, 10, -3 }, { 10837, 10, -4 }, { -12704, 10, -4 }, { -24334, 10, -4 }, { 10323, 10, -4 }, { -1449, 10, -4 }, { -10951, 10, -4 }, { -6892, 10, -4 }, { -15983, 10, -4 }, { -2574, 10, -3 }, { 13906, 10, -4 }, { 615, 10, -3 }, { 22615, 10, -4 }, { 24931, 10, -4 }, { -11876, 10, -4 }, { 28199, 10, -4 }, { -8811, 10, -4 }, { 2028, 10, -3 }, { 9853, 10, -4 }, { 18949, 10, -4 }, { 20279, 10, -4 }, { -21795, 10, -4 }, { -32761, 10, -4 }, { -27505, 10, -4 }, { -22241, 10, -4 }, { 19103, 10, -4 }, { -1845, 10, -4 } }, z { { 10884, 10, -4 }, { -4511, 10, -4 }, { 8321, 10, -4 }, { -12925, 10, -4 }, { 9657, 10, -4 }, { -1473, 10, -4 }, { 5901, 10, -4 }, { -2428, 10, -4 }, { 4728, 10, -4 }, { 341, 10, -4 }, { -129, 10, -3 }, { 1756, 10, -4 }, { -7229, 10, -4 }, { 4837, 10, -4 }, { -5939, 10, -4 }, { -3985, 10, -4 }, { -2944, 10, -4 }, { 665, 10, -3 }, { -9964, 10, -4 }, { 2513, 10, -4 }, { -9443, 10, -4 }, { 3034, 10, -4 }, { 3173, 10, -4 }, { 4053, 10, -4 }, { 198, 10, -3 }, { 3585, 10, -4 }, { -2991, 10, -4 }, { -1231, 10, -4 }, { 10613, 10, -4 }, { -8276, 10, -4 }, { -7396, 10, -4 }, { -5866, 10, -4 }, { 12501, 10, -4 }, { -2838, 10, -4 }, { -10199, 10, -4 }, { 17286, 10, -4 }, { 2239, 10, -4 }, { 1854, 10, -4 }, { -1504, 10, -3 }, { 7375, 10, -4 }, { -14146, 10, -4 }, { 8234, 10, -4 }, { -7026, 10, -4 }, { -8819, 10, -4 }, { 668, 10, -3 }, { -3643, 10, -4 }, { -626, 10, -4 }, { 10403, 10, -4 }, { 5467, 10, -4 }, { 21104, 10, -4 }, { -1302, 10, -3 }, { -11498, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031AF5F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 953838, 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 { 45771, 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 { "10076449 9 15285358423046249677", "10162869 55 12103841263453278785", "10299344 5 18410855469240387850", "10580692 12 18341334418152056577", "11409948 35 17560527179875680246", "11443803 9 10663818572462700276", "11476731 38 17458348529313899762", "12013929 2 18131071515211054344", "12089408 11 18413107290017193685", "12104220 1 18201719519165319313", "12144603 126 18408042900810233139", "12522641 24 18342174514800107536", "12522641 33 18412827971494744342", "12592606 108 18411134775074173078", "13947947 74 17167858656624722912", "13974486 7 16340584068431568743", "14118638 360 16009017350969441232", "14150022 121 17988928820984243785", "14150023 24 14692573208393631348", "14251764 46 18411139134133409257", "14344974 52 9799397924315883581", "15061470 23 18409166610353008464", "15131766 46 16841611738309738488", "15510794 2 17346885545825562207", "15980000 95 18114183042532272396", "1818759 1 18040436594216669306", "18335252 98 13045940200916209409", "19301679 30 17345763972116564796", "20105231 36 16153708726177433865", "21150785 3 11530482228982790032", "21267235 1 18114180835176647740", "21362267 2 13551755218454825598", "21772524 286 18057049003738233416", "21792934 111 14549015477656410250", "21792961 116 16081079368612583501", "22164985 6 15647051586349772890", "232437 2 18410576188474955251", "249057 3 15068627114721363062", "335352 9 18040715895871375655", "4017518 198 18060421334791443031", "439807 62 18260829285891077802", "44389302 135 18272081657804737762", "4625314 4 18201718500413356092", "4874694 18 16773799186903819567", "5028188 123 18059574754372088654", "5219985 9 18186235139074792652", "54039377 194 17967254217575123957", "5470011 282 15936412235065056706", "6201320 215 17916870111140886313", "6691757 9 17704079512640524891", "67123 10 18407760339760775296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 4141, 10, -2 }, { 197, 10, -2 }, { 98, 10, -2 }, { 1738, 10, -2 }, { 69, 10, -2 }, { 2, 10, -2 }, { 544, 10, -2 }, { -242, 10, -2 }, { -76, 10, -2 }, { 31, 10, -2 }, { -25, 10, -2 }, { 6, 10, -2 }, { -324, 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 { 1296977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3332, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 69, 49, 4, 45, 7, 33, 15, 12, 8, 59, 44, 37, 63, 18, 73, 60, 70, 10, 9, 58, 32, 56, 41, 50, 26, 42, 55, 34, 66, 11, 48, 24, 29, 21, 36, 62, 6, 38, 67, 61, 2, 54, 23, 27, 57, 17, 30, 47, 65, 72, 14, 28, 39, 3, 22, 40, 68, 13, 46, 5, 20, 25, 71, 35, 53, 64, 43, 51, 16, 19, 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 { "42", "1 -0.24", "10 0.03", "11 -0.04", "12 0.42", "13 0.62", "14 -0.04", "15 -0.14", "16 0.08", "17 0.12", "18 0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.14", "25 0.34", "26 0.57", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "46 0.15", "47 0.15", "5 -0.57", "51 0.15", "52 0.15", "6 -0.23", "7 -0.62", "8 -0.55", "9 0.65" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 9 11 14 rings", "6 16 17 19 20 21 22 rings", "6 23 24 27 28 30 31 rings", "6 6 7 9 10 13 15 rings" } } }, count { heavy-atom 31, 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 3 } } }