PC-Compounds ::= { { id { id cid 114924 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 16, 18, 19, 51, 19, 5, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 44, 45, 46, 47, 48, 19, 49, 50 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 68886, 10, -4 }, { 83605, 10, -4 }, { 93724, 10, -4 }, { -22407, 10, -4 }, { -34404, 10, -4 }, { -9086, 10, -4 }, { -47792, 10, -4 }, { 2946, 10, -4 }, { -60257, 10, -4 }, { 16017, 10, -4 }, { -73594, 10, -4 }, { 28009, 10, -4 }, { -85704, 10, -4 }, { 41456, 10, -4 }, { -99009, 10, -4 }, { 53327, 10, -4 }, { -11107, 10, -3 }, { 71348, 10, -4 }, { 84003, 10, -4 }, { -21893, 10, -4 }, { -23928, 10, -4 }, { -33086, 10, -4 }, { -34714, 10, -4 }, { -9579, 10, -4 }, { -7646, 10, -4 }, { -48763, 10, -4 }, { -47616, 10, -4 }, { 1665, 10, -4 }, { 3401, 10, -4 }, { -59116, 10, -4 }, { -60642, 10, -4 }, { 17377, 10, -4 }, { 1551, 10, -3 }, { -73398, 10, -4 }, { -7468, 10, -3 }, { 26776, 10, -4 }, { 28183, 10, -4 }, { -84584, 10, -4 }, { -85906, 10, -4 }, { 41157, 10, -4 }, { 42555, 10, -4 }, { -98794, 10, -4 }, { -100242, 10, -4 }, { 5231, 10, -3 }, { 53762, 10, -4 }, { -111823, 10, -4 }, { -120281, 10, -4 }, { -110359, 10, -4 }, { 62961, 10, -4 }, { 72193, 10, -4 }, { 9195, 10, -3 } }, y { { -9836, 10, -4 }, { 2528, 10, -3 }, { 6033, 10, -4 }, { -5855, 10, -4 }, { 1409, 10, -4 }, { -2182, 10, -4 }, { -2713, 10, -4 }, { -9261, 10, -4 }, { 3569, 10, -4 }, { -5019, 10, -4 }, { -25, 10, -4 }, { -12341, 10, -4 }, { 6128, 10, -4 }, { -7947, 10, -4 }, { 2572, 10, -4 }, { -15509, 10, -4 }, { 8849, 10, -4 }, { 4991, 10, -4 }, { 11858, 10, -4 }, { -3533, 10, -4 }, { -16687, 10, -4 }, { 12238, 10, -4 }, { -64, 10, -3 }, { -465, 10, -3 }, { 8673, 10, -4 }, { -13629, 10, -4 }, { -186, 10, -4 }, { -20115, 10, -4 }, { -6922, 10, -4 }, { 14482, 10, -4 }, { 624, 10, -4 }, { 5805, 10, -4 }, { -7129, 10, -4 }, { 3292, 10, -4 }, { -10939, 10, -4 }, { -23138, 10, -4 }, { -10654, 10, -4 }, { 17039, 10, -4 }, { 2765, 10, -4 }, { -946, 10, -3 }, { 2829, 10, -4 }, { 5812, 10, -4 }, { -8324, 10, -4 }, { -26198, 10, -4 }, { -14406, 10, -4 }, { 5545, 10, -4 }, { 5982, 10, -4 }, { 19771, 10, -4 }, { 11831, 10, -4 }, { 2427, 10, -4 }, { 29635, 10, -4 } }, z { { 5008, 10, -4 }, { -2731, 10, -4 }, { 3876, 10, -4 }, { -3481, 10, -4 }, { 2649, 10, -4 }, { 3135, 10, -4 }, { -3564, 10, -4 }, { -3143, 10, -4 }, { 2763, 10, -4 }, { 361, 10, -3 }, { -3869, 10, -4 }, { -2456, 10, -4 }, { 3187, 10, -4 }, { 3446, 10, -4 }, { -3498, 10, -4 }, { -2469, 10, -4 }, { 332, 10, -3 }, { -5025, 10, -4 }, { -759, 10, -4 }, { -14189, 10, -4 }, { -2657, 10, -4 }, { 1519, 10, -4 }, { 13421, 10, -4 }, { 13813, 10, -4 }, { 2455, 10, -4 }, { -299, 10, -3 }, { -1424, 10, -3 }, { -2246, 10, -4 }, { -13847, 10, -4 }, { 2639, 10, -4 }, { 13327, 10, -4 }, { 2492, 10, -4 }, { 14359, 10, -4 }, { -14322, 10, -4 }, { -4026, 10, -4 }, { -951, 10, -4 }, { -13296, 10, -4 }, { 3393, 10, -4 }, { 13625, 10, -4 }, { 14315, 10, -4 }, { 1755, 10, -4 }, { -13971, 10, -4 }, { -3565, 10, -4 }, { -314, 10, -4 }, { -13353, 10, -4 }, { 13728, 10, -4 }, { -1847, 10, -4 }, { 3225, 10, -4 }, { -3491, 10, -4 }, { -1562, 10, -3 }, { 3, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001C0EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 54934, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20355, 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 { "106641 1 17894632552534162663", "11211813 74 17774998034059285352", "11315181 36 18272374170735759083", "11638347 137 12829203374122674552", "12838862 33 16153702138024921779", "14251764 18 17846780689216279147", "14251764 46 18335421253640211515", "14344974 52 17274815904325234185", "14428016 248 18202849842634600297", "15061470 23 18408884011344846133", "155225 1 18412262861858003544", "15690457 1 8142086451156036872", "15773216 30 15123243073976825436", "16120349 18 18409728482744054476", "20812841 46 17894908530416958248", "21095086 128 9871749092036837879", "21150785 3 17561084713700760526", "21362267 2 18336532902308587701", "21362267 313 18191299382400097339", "21792934 111 16588024619346954852", "22224240 67 17603304847315548594", "232437 2 18335701611720099683", "23521765 1 18342174441537139115", "246663 6 11959731577346462918", "28498 318 10592046851763809642", "335352 9 17489301993570195447", "33684 2 17561361756013116043", "59520757 100 15267050502150750364", "59521506 201 17271431720693143032", "59682541 35 17603308154677119435", "67123 10 18411136935769725079", "8209 1 17632293455066727739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38312, 10, -2 }, { 4207, 10, -2 }, { 142, 10, -2 }, { 73, 10, -2 }, { 3748, 10, -2 }, { 55, 10, -2 }, { -1, 10, -2 }, { 1956, 10, -2 }, { -83, 10, -2 }, { -417, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { -3, 10, -2 }, { -72, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 683856, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2473, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 50, 65, 75, 41, 44, 21, 102, 40, 82, 6, 36, 39, 71, 57, 52, 88, 46, 60, 79, 20, 76, 91, 17, 26, 19, 93, 72, 55, 90, 69, 28, 103, 83, 96, 25, 35, 33, 77, 74, 16, 97, 24, 10, 66, 58, 5, 38, 86, 99, 92, 94, 68, 48, 34, 12, 85, 70, 73, 100, 101, 27, 84, 32, 43, 22, 59, 62, 53, 45, 3, 23, 49, 47, 14, 89, 81, 64, 78, 80, 37, 98, 87, 56, 42, 31, 8, 13, 15, 63, 9, 95, 30, 2, 11, 29, 67, 61, 18, 7, 4, 54, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.46", "16 0.23", "18 0.29", "19 0.66", "2 -0.65", "3 -0.57", "51 0.5" } }, { 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 { 15, 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 { "4", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 19 anion" } } }, count { heavy-atom 19, 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 1 } } }