PC-Compounds ::= { { id { id cid 445068 }, 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 }, element { s, s, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 12, 13, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 33, 33, 33, 34, 36, 37, 38, 38, 40, 40, 42, 42 }, aid2 { 34, 35, 9, 11, 13, 14, 10, 11, 16, 17, 28, 29, 26, 54, 27, 55, 32, 33, 30, 40, 39, 63, 41, 68, 29, 38, 39, 31, 37, 56, 32, 36, 57, 36, 44, 61, 39, 43, 41, 44, 43, 64, 65, 44, 66, 67, 27, 28, 45, 29, 46, 30, 47, 48, 49, 50, 32, 34, 51, 52, 35, 40, 53, 35, 37, 41, 42, 58, 59, 60, 43, 62 }, order { single, single, single, single, single, double, single, single, single, double, single, single, 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, 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, double, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 26, above 6, top 27, bottom 28, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 7, top 29, bottom 26, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 5, top 26, bottom 30, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 5, top 18, bottom 27, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 19, top 34, bottom 32, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 8, top 20, bottom 31, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 8, top 35, bottom 40, below 53, parity clockwise, 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, 67, 68 }, conformers { { x { { -4532, 10, -3 }, { -44862, 10, -4 }, { -14069, 10, -4 }, { -36077, 10, -4 }, { 13586, 10, -4 }, { 30577, 10, -4 }, { 49066, 10, -4 }, { -8883, 10, -4 }, { -4352, 10, -4 }, { -26294, 10, -4 }, { -27729, 10, -4 }, { 4363, 10, -3 }, { -8092, 10, -4 }, { -15826, 10, -4 }, { -21697, 10, -4 }, { -47821, 10, -4 }, { -40976, 10, -4 }, { 27637, 10, -4 }, { -20015, 10, -4 }, { 4867, 10, -4 }, { 14468, 10, -4 }, { 3641, 10, -3 }, { 1085, 10, -4 }, { 28983, 10, -4 }, { 24569, 10, -4 }, { 28644, 10, -4 }, { 36079, 10, -4 }, { 14121, 10, -4 }, { 2697, 10, -3 }, { 915, 10, -3 }, { -19124, 10, -4 }, { -6483, 10, -4 }, { -18954, 10, -4 }, { -31929, 10, -4 }, { -31751, 10, -4 }, { 3701, 10, -4 }, { -8726, 10, -4 }, { 19548, 10, -4 }, { 36297, 10, -4 }, { -2104, 10, -3 }, { -104, 10, -2 }, { 19519, 10, -4 }, { 28716, 10, -4 }, { 12798, 10, -4 }, { 31728, 10, -4 }, { 36951, 10, -4 }, { 7346, 10, -4 }, { 29324, 10, -4 }, { 9832, 10, -4 }, { 14956, 10, -4 }, { -17709, 10, -4 }, { -411, 10, -3 }, { -14545, 10, -4 }, { 25309, 10, -4 }, { 52842, 10, -4 }, { -28932, 10, -4 }, { 14259, 10, -4 }, { 12999, 10, -4 }, { -27471, 10, -4 }, { -11417, 10, -4 }, { 23683, 10, -4 }, { 13228, 10, -4 }, { -6926, 10, -4 }, { 35111, 10, -4 }, { 23139, 10, -4 }, { 24636, 10, -4 }, { 3354, 10, -3 }, { -55652, 10, -4 } }, y { { 27911, 10, -4 }, { -7032, 10, -4 }, { -36701, 10, -4 }, { -20419, 10, -4 }, { -4847, 10, -4 }, { 378, 10, -3 }, { -5159, 10, -4 }, { 3069, 10, -4 }, { -24824, 10, -4 }, { -11337, 10, -4 }, { -34023, 10, -4 }, { 6574, 10, -4 }, { -4995, 10, -3 }, { -37722, 10, -4 }, { 42495, 10, -4 }, { -25123, 10, -4 }, { -13748, 10, -4 }, { -8457, 10, -4 }, { 28955, 10, -4 }, { 22121, 10, -4 }, { 33429, 10, -4 }, { -8508, 10, -4 }, { 43548, 10, -4 }, { -23999, 10, -4 }, { 4366, 10, -3 }, { -9288, 10, -4 }, { -10694, 10, -4 }, { -10431, 10, -4 }, { -3241, 10, -4 }, { -24808, 10, -4 }, { 24195, 10, -4 }, { 15525, 10, -4 }, { -4832, 10, -4 }, { 16783, 10, -4 }, { 3157, 10, -4 }, { 29334, 10, -4 }, { 32384, 10, -4 }, { -19204, 10, -4 }, { -2966, 10, -4 }, { -16525, 10, -4 }, { 39873, 10, -4 }, { -24681, 10, -4 }, { -18639, 10, -4 }, { 40366, 10, -4 }, { -16561, 10, -4 }, { -21304, 10, -4 }, { -4439, 10, -4 }, { 7458, 10, -4 }, { -29363, 10, -4 }, { -30991, 10, -4 }, { 32988, 10, -4 }, { 13804, 10, -4 }, { -8737, 10, -4 }, { 4359, 10, -4 }, { -5641, 10, -4 }, { 32256, 10, -4 }, { 19408, 10, -4 }, { -23335, 10, -4 }, { -24346, 10, -4 }, { -21184, 10, -4 }, { 31091, 10, -4 }, { -33061, 10, -4 }, { -49982, 10, -4 }, { -20198, 10, -4 }, { -31864, 10, -4 }, { 48782, 10, -4 }, { 41065, 10, -4 }, { -29752, 10, -4 } }, z { { 25169, 10, -4 }, { 29358, 10, -4 }, { -22198, 10, -4 }, { -11413, 10, -4 }, { -8744, 10, -4 }, { -31893, 10, -4 }, { -13945, 10, -4 }, { 13095, 10, -4 }, { -17075, 10, -4 }, { -2225, 10, -4 }, { -13979, 10, -4 }, { 16719, 10, -4 }, { -15098, 10, -4 }, { -37067, 10, -4 }, { -20062, 10, -4 }, { -1328, 10, -4 }, { -23939, 10, -4 }, { 9587, 10, -4 }, { 4064, 10, -4 }, { 13098, 10, -4 }, { -6211, 10, -4 }, { 32067, 10, -4 }, { -22832, 10, -4 }, { 47741, 10, -4 }, { -24163, 10, -4 }, { -26483, 10, -4 }, { -1337, 10, -3 }, { -22054, 10, -4 }, { -3766, 10, -4 }, { -21371, 10, -4 }, { 17907, 10, -4 }, { 19481, 10, -4 }, { 19559, 10, -4 }, { 21764, 10, -4 }, { 2305, 10, -3 }, { 1293, 10, -4 }, { -3083, 10, -4 }, { 12949, 10, -4 }, { 19381, 10, -4 }, { 9818, 10, -4 }, { -16003, 10, -4 }, { 25086, 10, -4 }, { 35074, 10, -4 }, { -17959, 10, -4 }, { -34046, 10, -4 }, { -10734, 10, -4 }, { -28242, 10, -4 }, { -3604, 10, -4 }, { -31313, 10, -4 }, { -14483, 10, -4 }, { 24369, 10, -4 }, { 30052, 10, -4 }, { 28833, 10, -4 }, { -40047, 10, -4 }, { -4999, 10, -4 }, { 515, 10, -4 }, { 15809, 10, -4 }, { 5447, 10, -4 }, { 13945, 10, -4 }, { 7519, 10, -4 }, { -2695, 10, -4 }, { 27777, 10, -4 }, { -5358, 10, -4 }, { 54874, 10, -4 }, { 50378, 10, -4 }, { -32916, 10, -4 }, { -20209, 10, -4 }, { -4998, 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 "0006CA8C00000001" }, { 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 { 935434, 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 { 132309, 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 { "10032420 55 17462891736718763828", "11093857 51 17914080649596964093", "11421498 54 17170148913185361944", "11513181 2 17557182572207826677", "12156800 1 18123161555467080452", "12160290 23 18120936096936215881", "12633046 712 17530971298082621411", "133893 2 18048042053848790865", "19319366 153 17098660887624352720", "20600515 1 17841958300179365055", "20764821 26 17772466789960010682", "23598288 3 17824827741219108313", "238918 7 14430211802876337176", "27425 322 13567612112613617717", "3380486 77 18265309833543104483", "35225 105 17904195936704571244", "463206 1 17482588525304461701", "469060 322 18268710511549539845", "550186 83 17900574231502639433", "57527306 92 17974890329439297134" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80475, 10, -2 }, { 775, 10, -2 }, { 65, 10, -1 }, { 477, 10, -2 }, { 141, 10, -2 }, { 173, 10, -2 }, { -251, 10, -2 }, { -6, 10, -1 }, { -433, 10, -2 }, { 324, 10, -2 }, { 714, 10, -2 }, { -282, 10, -2 }, { -231, 10, -2 }, { -223, 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 { 167294, 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 { 4607, 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, 67, 86, 58, 13, 75, 38, 128, 161, 33, 6, 191, 111, 209, 195, 83, 85, 127, 17, 198, 88, 14, 141, 105, 82, 187, 116, 121, 10, 81, 30, 100, 113, 165, 139, 185, 112, 206, 51, 202, 167, 189, 193, 134, 65, 179, 27, 71, 199, 152, 106, 50, 132, 210, 41, 122, 107, 4, 169, 3, 150, 155, 173, 80, 94, 5, 89, 118, 129, 117, 12, 207, 108, 24, 175, 123, 125, 7, 95, 11, 131, 168, 201, 20, 2, 62, 154, 183, 159, 124, 138, 77, 188, 142, 8, 157, 48, 55, 140, 49, 143, 54, 172, 66, 196, 96, 203, 166, 135, 181, 92, 133, 137, 136, 46, 98, 144, 16, 44, 64, 60, 114, 145, 208, 39, 72, 174, 9, 73, 120, 162, 18, 148, 19, 61, 186, 42, 110, 192, 52, 163, 194, 200, 158, 47, 119, 103, 91, 90, 63, 182, 28, 109, 180, 160, 36, 59, 151, 56, 149, 102, 101, 74, 26, 171, 78, 32, 130, 115, 170, 34, 190, 126, 57, 153, 197, 97, 23, 76, 87, 205, 164, 204, 31, 84, 45, 93, 70, 177, 176, 69, 178, 79, 40, 147, 22, 21, 156, 99, 53, 43, 104, 184, 37, 25, 29, 35, 146, 15, 68 } } } } }, 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 { "57", "1 -0.95", "10 -0.55", "11 -0.54", "12 -0.57", "13 -0.77", "14 -0.7", "15 -0.57", "16 -0.77", "17 -0.7", "18 -0.47", "19 -0.87", "2 -0.95", "20 -0.87", "21 -0.55", "22 -0.66", "23 -0.66", "24 -0.85", "25 -0.85", "26 0.28", "27 0.28", "28 0.28", "29 0.58", "3 1.51", "30 0.28", "31 0.51", "32 0.65", "33 0.42", "34 -0.19", "35 -0.19", "36 0.2", "37 0.11", "38 -0.04", "39 0.84", "4 1.51", "40 0.28", "41 0.77", "42 -0.14", "43 0.49", "44 0.55", "5 -0.56", "54 0.4", "55 0.4", "56 0.4", "57 0.4", "58 0.15", "6 -0.68", "61 0.4", "62 0.15", "63 0.5", "64 0.4", "65 0.4", "66 0.4", "67 0.4", "68 0.5", "7 -0.68", "8 -0.56", "9 -0.55" } }, { 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 { 108, 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 { "26", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 19 cation", "1 19 donor", "1 20 cation", "1 20 donor", "1 21 donor", "1 22 donor", "1 23 donor", "1 24 donor", "1 25 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "5 5 26 27 28 29 rings", "6 18 22 38 39 42 43 rings", "6 19 20 31 32 36 37 rings", "6 21 23 36 37 41 44 rings", "6 8 31 32 33 34 35 rings" } } }, count { heavy-atom 44, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } } }