PC-Compound ::= { id { id cid 22612662 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { cl, s, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 24, 24, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 34, 35, 37, 37, 38, 39, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 36, 21, 23, 25, 41, 28, 32, 42, 35, 43, 38, 44, 40, 80, 40, 22, 23, 23, 28, 60, 27, 29, 34, 14, 15, 19, 45, 16, 46, 47, 17, 48, 49, 18, 50, 51, 18, 52, 53, 54, 55, 20, 56, 57, 21, 58, 59, 22, 24, 25, 26, 33, 32, 61, 28, 31, 30, 37, 31, 35, 62, 36, 36, 63, 40, 64, 65, 38, 39, 66, 39, 67, 68, 69, 70, 74, 75, 76, 71, 72, 73, 77, 78, 79 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, double, single, single, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { -6625, 10, -3 }, { -9048, 10, -4 }, { -31661, 10, -4 }, { 17833, 10, -4 }, { -54428, 10, -4 }, { 62833, 10, -4 }, { 88843, 10, -4 }, { 42901, 10, -4 }, { 45133, 10, -4 }, { -8808, 10, -4 }, { 12542, 10, -4 }, { 45639, 10, -4 }, { -55152, 10, -4 }, { -60048, 10, -4 }, { -66009, 10, -4 }, { -7318, 10, -3 }, { -7913, 10, -3 }, { -83919, 10, -4 }, { -42304, 10, -4 }, { -36635, 10, -4 }, { -23841, 10, -4 }, { -21981, 10, -4 }, { -1112, 10, -4 }, { -32652, 10, -4 }, { -37201, 10, -4 }, { -38518, 10, -4 }, { 35628, 10, -4 }, { 21399, 10, -4 }, { 57622, 10, -4 }, { 54643, 10, -4 }, { 40469, 10, -4 }, { -48897, 10, -4 }, { -4758, 10, -3 }, { 44259, 10, -4 }, { 65255, 10, -4 }, { -53429, 10, -4 }, { 70736, 10, -4 }, { 78424, 10, -4 }, { 81099, 10, -4 }, { 44182, 10, -4 }, { -20579, 10, -4 }, { -65514, 10, -4 }, { 5508, 10, -3 }, { 93356, 10, -4 }, { -52997, 10, -4 }, { -6146, 10, -3 }, { -52468, 10, -4 }, { -6302, 10, -3 }, { -67754, 10, -4 }, { -71466, 10, -4 }, { -76685, 10, -4 }, { -86809, 10, -4 }, { -77766, 10, -4 }, { -86661, 10, -4 }, { -92963, 10, -4 }, { -34883, 10, -4 }, { -44194, 10, -4 }, { -34898, 10, -4 }, { -4368, 10, -3 }, { 16429, 10, -4 }, { -35041, 10, -4 }, { 34748, 10, -4 }, { -51064, 10, -4 }, { 52688, 10, -4 }, { 35135, 10, -4 }, { 72955, 10, -4 }, { 91385, 10, -4 }, { -16444, 10, -4 }, { -12733, 10, -4 }, { -23895, 10, -4 }, { 59122, 10, -4 }, { 55496, 10, -4 }, { 44721, 10, -4 }, { -6917, 10, -3 }, { -73642, 10, -4 }, { -62395, 10, -4 }, { 101592, 10, -4 }, { 85329, 10, -4 }, { 97022, 10, -4 }, { 42828, 10, -4 } }, y { { -42051, 10, -4 }, { 18181, 10, -4 }, { -19357, 10, -4 }, { -17502, 10, -4 }, { -23882, 10, -4 }, { 30967, 10, -4 }, { 22101, 10, -4 }, { -46832, 10, -4 }, { -30489, 10, -4 }, { -6749, 10, -4 }, { 4319, 10, -4 }, { -10889, 10, -4 }, { 3147, 10, -3 }, { 38969, 10, -4 }, { 22004, 10, -4 }, { 46304, 10, -4 }, { 29369, 10, -4 }, { 36881, 10, -4 }, { 23785, 10, -4 }, { 17309, 10, -4 }, { 9886, 10, -4 }, { -3075, 10, -4 }, { 3658, 10, -4 }, { -125, 10, -2 }, { -20369, 10, -4 }, { -13765, 10, -4 }, { -2295, 10, -4 }, { -6102, 10, -4 }, { -4247, 10, -4 }, { 8914, 10, -4 }, { 9929, 10, -4 }, { -22866, 10, -4 }, { -2947, 10, -3 }, { -24837, 10, -4 }, { 17957, 10, -4 }, { -30719, 10, -4 }, { -8834, 10, -4 }, { 13508, 10, -4 }, { 313, 10, -4 }, { -33915, 10, -4 }, { -27858, 10, -4 }, { -15383, 10, -4 }, { 38732, 10, -4 }, { 2943, 10, -3 }, { 38932, 10, -4 }, { 3191, 10, -3 }, { 46197, 10, -4 }, { 17375, 10, -4 }, { 1388, 10, -3 }, { 54369, 10, -4 }, { 51012, 10, -4 }, { 22216, 10, -4 }, { 36453, 10, -4 }, { 29674, 10, -4 }, { 42579, 10, -4 }, { 30667, 10, -4 }, { 16176, 10, -4 }, { 24945, 10, -4 }, { 10161, 10, -4 }, { 13425, 10, -4 }, { -7702, 10, -4 }, { 18687, 10, -4 }, { -35549, 10, -4 }, { -27516, 10, -4 }, { -26126, 10, -4 }, { -19089, 10, -4 }, { -301, 10, -3 }, { -24948, 10, -4 }, { -26902, 10, -4 }, { -38271, 10, -4 }, { 48899, 10, -4 }, { 34877, 10, -4 }, { 39245, 10, -4 }, { -17781, 10, -4 }, { -16961, 10, -4 }, { -489, 10, -3 }, { 35898, 10, -4 }, { 35699, 10, -4 }, { 2262, 10, -3 }, { -53016, 10, -4 } }, z { { 3794, 10, -4 }, { -9147, 10, -4 }, { -25424, 10, -4 }, { 2667, 10, -4 }, { 24618, 10, -4 }, { 8185, 10, -4 }, { 4933, 10, -4 }, { 2022, 10, -4 }, { 17696, 10, -4 }, { -2315, 10, -4 }, { -3765, 10, -4 }, { -233, 10, -3 }, { -1272, 10, -4 }, { 1119, 10, -3 }, { -657, 10, -3 }, { 856, 10, -3 }, { -9171, 10, -4 }, { 3213, 10, -4 }, { 1757, 10, -4 }, { -10864, 10, -4 }, { -7933, 10, -4 }, { -4257, 10, -4 }, { -4612, 10, -4 }, { -2405, 10, -4 }, { -13004, 10, -4 }, { 10199, 10, -4 }, { 3, 10, -2 }, { -216, 10, -4 }, { -981, 10, -4 }, { 2616, 10, -4 }, { 3379, 10, -4 }, { 12199, 10, -4 }, { -11003, 10, -4 }, { -5988, 10, -4 }, { 4647, 10, -4 }, { 1599, 10, -4 }, { -2657, 10, -4 }, { 3012, 10, -4 }, { -584, 10, -4 }, { 6006, 10, -4 }, { -28275, 10, -4 }, { 27479, 10, -4 }, { -873, 10, -4 }, { -6429, 10, -4 }, { -9046, 10, -4 }, { 19477, 10, -4 }, { 14433, 10, -4 }, { -16021, 10, -4 }, { 601, 10, -4 }, { 1325, 10, -4 }, { 17814, 10, -4 }, { -12332, 10, -4 }, { -17435, 10, -4 }, { 11015, 10, -4 }, { 806, 10, -4 }, { 6008, 10, -4 }, { 9431, 10, -4 }, { -18555, 10, -4 }, { -1522, 10, -3 }, { -6061, 10, -4 }, { 1854, 10, -3 }, { 6093, 10, -4 }, { -19323, 10, -4 }, { -12438, 10, -4 }, { -1187, 10, -3 }, { -5404, 10, -4 }, { -1803, 10, -4 }, { -3797, 10, -3 }, { -20712, 10, -4 }, { -28882, 10, -4 }, { -912, 10, -4 }, { -11122, 10, -4 }, { 2576, 10, -4 }, { 37501, 10, -4 }, { 20323, 10, -4 }, { 27316, 10, -4 }, { -3284, 10, -4 }, { -10437, 10, -4 }, { -14175, 10, -4 }, { 9637, 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 "01590AB600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1309444, 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 { 76284, 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 { "10050765 1 18410572851317573434", "10580692 12 18410012148074912857", "12539765 74 17487900000138909197", "14118638 360 18410004459867422134", "14394314 77 18334293154187965069", "14856354 85 16558193846451586343", "15064986 266 18413107260443169951", "15347591 1 18412262813743379982", "19315958 150 18336829680353162429", "24771293 8 18113337540297837772", "2747138 104 18189341349390531450", "335507 130 18268148833238500276", "4073 2 18335139786905204450", "44802255 64 17775283881228008703", "5104073 3 18260544489965748314", "6086070 43 17131537406397214497", "6698420 124 18196378009919918937" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 85519, 10, -2 }, { 2903, 10, -2 }, { 638, 10, -2 }, { 16, 10, -1 }, { 2785, 10, -2 }, { 56, 10, -2 }, { 0, 10, 0 }, { 2152, 10, -2 }, { 568, 10, -2 }, { -912, 10, -2 }, { 83, 10, -2 }, { -307, 10, -2 }, { -137, 10, -2 }, { 2, 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 { 1823723, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4826, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 2, 10, 3, 9, 8, 12, 5, 4, 6, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 -0.18", "10 -0.57", "11 -0.49", "12 0.05", "2 -0.08", "20 0.18", "21 -0.14", "22 0.17", "23 0.44", "24 0.05", "25 0.08", "26 -0.15", "27 -0.24", "28 0.71", "29 -0.15", "3 -0.36", "31 -0.15", "32 0.08", "33 -0.15", "34 0.32", "35 0.08", "36 0.18", "37 -0.15", "38 0.08", "39 -0.15", "4 -0.57", "40 0.66", "41 0.28", "42 0.28", "43 0.28", "44 0.28", "5 -0.36", "6 -0.36", "60 0.37", "61 0.15", "62 0.15", "63 0.15", "66 0.15", "67 0.15", "7 -0.36", "8 -0.65", "80 0.5", "9 -0.57" } }, { 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 { 142, 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 { "15", "1 11 donor", "1 12 cation", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 40 anion", "5 12 27 29 30 31 rings", "5 2 10 21 22 23 rings", "6 13 14 15 16 17 18 rings", "6 24 25 26 32 33 36 rings", "6 29 30 35 37 38 39 rings" } } }, count { heavy-atom 44, 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 } }