PC-Compounds ::= { { id { id cid 53393836 }, 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 }, element { o, o, o, o, n, n, n, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34 }, aid2 { 23, 24, 31, 34, 32, 34, 11, 20, 24, 14, 23, 56, 8, 9, 26, 27, 10, 27, 12, 13, 35, 15, 36, 37, 16, 38, 39, 18, 19, 40, 17, 41, 42, 17, 43, 44, 45, 46, 21, 47, 48, 22, 49, 50, 23, 25, 51, 22, 52, 53, 54, 55, 26, 57, 58, 59, 60, 61, 28, 29, 30, 31, 62, 33, 63, 32, 33, 64, 65, 66 }, order { double, double, single, single, single, single, single, 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, 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, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 25, bottom 23, below 51, parity counterclockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 51037, 10, -4 }, { 11744, 10, -4 }, { -60329, 10, -4 }, { -78119, 10, -4 }, { 29083, 10, -4 }, { 29858, 10, -4 }, { -8201, 10, -4 }, { -1757, 10, -3 }, { -12203, 10, -4 }, { -25077, 10, -4 }, { 38869, 10, -4 }, { 40172, 10, -4 }, { 35307, 10, -4 }, { 32376, 10, -4 }, { 50086, 10, -4 }, { 45215, 10, -4 }, { 46527, 10, -4 }, { 28597, 10, -4 }, { 23454, 10, -4 }, { 34154, 10, -4 }, { 13513, 10, -4 }, { 10278, 10, -4 }, { 39536, 10, -4 }, { 15689, 10, -4 }, { 44953, 10, -4 }, { 6027, 10, -4 }, { -27972, 10, -4 }, { -41071, 10, -4 }, { -43417, 10, -4 }, { -51451, 10, -4 }, { -5619, 10, -3 }, { -66349, 10, -4 }, { -64296, 10, -4 }, { -74232, 10, -4 }, { 48729, 10, -4 }, { 30645, 10, -4 }, { 43502, 10, -4 }, { 35293, 10, -4 }, { 25301, 10, -4 }, { 42963, 10, -4 }, { 50296, 10, -4 }, { 60184, 10, -4 }, { 55037, 10, -4 }, { 42006, 10, -4 }, { 54198, 10, -4 }, { 37072, 10, -4 }, { 31343, 10, -4 }, { 33557, 10, -4 }, { 27879, 10, -4 }, { 21986, 10, -4 }, { 26181, 10, -4 }, { 1039, 10, -3 }, { 8197, 10, -4 }, { 2973, 10, -4 }, { 5913, 10, -4 }, { 2047, 10, -3 }, { 54138, 10, -4 }, { 47813, 10, -4 }, { 41298, 10, -4 }, { 8727, 10, -4 }, { 5604, 10, -4 }, { -35674, 10, -4 }, { -49759, 10, -4 }, { -72329, 10, -4 }, { -7616, 10, -3 }, { -80372, 10, -4 } }, y { { -16473, 10, -4 }, { 19629, 10, -4 }, { -201, 10, -2 }, { -3845, 10, -4 }, { 8707, 10, -4 }, { -19349, 10, -4 }, { 12491, 10, -4 }, { 4071, 10, -4 }, { 25069, 10, -4 }, { 25118, 10, -4 }, { 12692, 10, -4 }, { 27939, 10, -4 }, { 6974, 10, -4 }, { -32078, 10, -4 }, { 32401, 10, -4 }, { 11473, 10, -4 }, { 26671, 10, -4 }, { -43695, 10, -4 }, { -34273, 10, -4 }, { 404, 10, -4 }, { -45204, 10, -4 }, { -39537, 10, -4 }, { -12524, 10, -4 }, { 12714, 10, -4 }, { 7647, 10, -4 }, { 8073, 10, -4 }, { 12436, 10, -4 }, { 8559, 10, -4 }, { -4597, 10, -4 }, { 18043, 10, -4 }, { -7858, 10, -4 }, { 1425, 10, -4 }, { 1448, 10, -3 }, { -17483, 10, -4 }, { 8652, 10, -4 }, { 32915, 10, -4 }, { 31692, 10, -4 }, { -3963, 10, -4 }, { 9901, 10, -4 }, { -32554, 10, -4 }, { 43345, 10, -4 }, { 29153, 10, -4 }, { 7023, 10, -4 }, { 7766, 10, -4 }, { 29506, 10, -4 }, { 31047, 10, -4 }, { -4212, 10, -3 }, { -52853, 10, -4 }, { -41948, 10, -4 }, { -25256, 10, -4 }, { -2346, 10, -4 }, { -5565, 10, -3 }, { -39466, 10, -4 }, { -31416, 10, -4 }, { -47128, 10, -4 }, { -15512, 10, -4 }, { 9427, 10, -4 }, { 1748, 10, -4 }, { 17341, 10, -4 }, { 12308, 10, -4 }, { -2846, 10, -4 }, { -122, 10, -2 }, { 28318, 10, -4 }, { 21759, 10, -4 }, { -19716, 10, -4 }, { -24132, 10, -4 } }, z { { -12712, 10, -4 }, { 492, 10, -3 }, { 8819, 10, -4 }, { 9007, 10, -4 }, { -5932, 10, -4 }, { -3675, 10, -4 }, { -1291, 10, -3 }, { -8326, 10, -4 }, { -15228, 10, -4 }, { -11995, 10, -4 }, { 3895, 10, -4 }, { 4371, 10, -4 }, { 17639, 10, -4 }, { 2618, 10, -4 }, { 15087, 10, -4 }, { 28345, 10, -4 }, { 28776, 10, -4 }, { -6483, 10, -4 }, { 14778, 10, -4 }, { -169, 10, -2 }, { -4716, 10, -4 }, { 9111, 10, -4 }, { -10911, 10, -4 }, { -4511, 10, -4 }, { -24788, 10, -4 }, { -1531, 10, -3 }, { -7914, 10, -4 }, { -3591, 10, -4 }, { 478, 10, -4 }, { -3482, 10, -4 }, { 4554, 10, -4 }, { 4661, 10, -4 }, { 696, 10, -4 }, { 11627, 10, -4 }, { 1336, 10, -4 }, { 6408, 10, -4 }, { -5385, 10, -4 }, { 17352, 10, -4 }, { 20954, 10, -4 }, { 5383, 10, -4 }, { 15604, 10, -4 }, { 12288, 10, -4 }, { 26322, 10, -4 }, { 38146, 10, -4 }, { 3607, 10, -3 }, { 32211, 10, -4 }, { -16961, 10, -4 }, { -3036, 10, -4 }, { 21249, 10, -4 }, { 20805, 10, -4 }, { -23841, 10, -4 }, { -5685, 10, -4 }, { -12399, 10, -4 }, { 8192, 10, -4 }, { 15682, 10, -4 }, { -3166, 10, -4 }, { -19112, 10, -4 }, { -33574, 10, -4 }, { -28352, 10, -4 }, { -25031, 10, -4 }, { -15777, 10, -4 }, { 536, 10, -4 }, { -6623, 10, -4 }, { 794, 10, -4 }, { 22183, 10, -4 }, { 5445, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032EB9AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 708063, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55979, 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 { "10169797 241 18409445856589969370", "10316853 100 18334299768691146162", "11070050 100 18129928088012149824", "11443803 9 17532107162603981644", "117089 54 17624428475598601630", "1200032 147 16773512291478173992", "12342043 65 18269844120627149828", "12925494 130 18122339078680375221", "13150687 139 17532965833892707214", "13533116 47 18338802204534736661", "1361 2 18115037401757467783", "14068700 686 18334572430178798341", "14400156 147 17905899076549530430", "15183329 4 16081090402958696777", "15347590 135 18201715206099958313", "15419008 42 17678996250648624511", "15475509 35 18339645546721796382", "17909252 39 18266741285875766770", "19301679 30 18113340787345568073", "1979834 28 18334856134195328529", "21133410 38 18129368445263466575", "21716022 299 17979379477467302830", "22149856 69 18335718143618668353", "23081809 10 15574429917267506805", "23559900 14 18115587015705774461", "3004659 81 17385732417291126037", "3178227 256 17847066558682979734", "3552219 110 14044637518454449908", "437795 51 18272653446462100862", "44426701 97 18115022984375623074", "5104073 3 18272373023536756129", "513532 50 18187364303335693450", "5776283 40 18191325942931653652", "653340 110 18052530264619343942", "86090 222 18334582338530972874" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64634, 10, -2 }, { 1783, 10, -2 }, { 517, 10, -2 }, { 214, 10, -2 }, { 3778, 10, -2 }, { 632, 10, -2 }, { 63, 10, -2 }, { -244, 10, -2 }, { 655, 10, -2 }, { -694, 10, -2 }, { 119, 10, -2 }, { -37, 10, -1 }, { -113, 10, -2 }, { 394, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 138376, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3566, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 79, 118, 112, 37, 35, 83, 152, 87, 128, 25, 13, 77, 96, 47, 141, 86, 51, 80, 48, 41, 146, 107, 5, 155, 82, 143, 53, 44, 92, 69, 34, 66, 93, 73, 21, 50, 67, 158, 68, 124, 137, 94, 39, 129, 154, 64, 4, 17, 6, 115, 105, 42, 138, 14, 84, 85, 33, 145, 43, 2, 103, 108, 49, 106, 147, 55, 18, 149, 89, 135, 110, 24, 111, 123, 59, 99, 150, 10, 36, 30, 9, 61, 23, 127, 74, 125, 132, 26, 40, 76, 97, 57, 113, 65, 109, 90, 11, 78, 16, 133, 8, 31, 117, 75, 81, 32, 140, 28, 60, 131, 91, 142, 29, 62, 121, 27, 3, 63, 100, 7, 15, 98, 46, 156, 20, 101, 104, 148, 12, 122, 116, 157, 102, 114, 70, 119, 126, 22, 134, 54, 56, 130, 95, 72, 120, 45, 38, 151, 153, 71, 144, 139, 52, 88, 19, 58, 136 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.57", "10 -0.23", "11 0.3", "14 0.3", "2 -0.57", "20 0.36", "23 0.57", "24 0.57", "26 0.32", "27 0.46", "28 0.05", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.08", "33 -0.15", "34 0.56", "4 -0.36", "5 -0.66", "56 0.37", "6 -0.73", "62 0.15", "63 0.15", "64 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 118, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 8 10 27 cation", "5 14 18 19 21 22 rings", "5 3 4 31 32 34 rings", "5 7 8 9 10 27 rings", "6 11 12 13 15 16 17 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }