PC-Compounds ::= { { id { id cid 46861520 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 22, 26, 13, 19, 35, 12, 18, 19, 11, 13, 43, 8, 20, 25, 10, 29, 35, 63, 30, 15, 16, 17, 13, 14, 42, 21, 22, 44, 45, 46, 47, 48, 49, 50, 51, 52, 23, 24, 20, 53, 54, 26, 55, 56, 27, 57, 28, 58, 30, 31, 59, 29, 60, 29, 61, 32, 33, 62, 34, 64, 34, 65, 66, 36, 37, 38, 39, 67, 40, 68, 41, 69, 41, 70, 71 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 14, below 42, parity any, 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, 69, 70, 71 }, conformers { { x { { 42034, 10, -4 }, { 34603, 10, -4 }, { 30393, 10, -4 }, { -52767, 10, -4 }, { 11618, 10, -4 }, { 28857, 10, -4 }, { 1814, 10, -3 }, { 21041, 10, -4 }, { -43981, 10, -4 }, { 28165, 10, -4 }, { 3797, 10, -3 }, { 17963, 10, -4 }, { 27962, 10, -4 }, { 24527, 10, -4 }, { 34687, 10, -4 }, { 36357, 10, -4 }, { 52375, 10, -4 }, { -278, 10, -3 }, { 18495, 10, -4 }, { 1006, 10, -3 }, { 17624, 10, -4 }, { 37876, 10, -4 }, { -11463, 10, -4 }, { -783, 10, -3 }, { 23307, 10, -4 }, { 25957, 10, -4 }, { -25197, 10, -4 }, { -21562, 10, -4 }, { -30246, 10, -4 }, { 29699, 10, -4 }, { 23015, 10, -4 }, { 36305, 10, -4 }, { 2964, 10, -3 }, { 36168, 10, -4 }, { -54139, 10, -4 }, { -67902, 10, -4 }, { -77692, 10, -4 }, { -71022, 10, -4 }, { -90604, 10, -4 }, { -83931, 10, -4 }, { -93722, 10, -4 }, { 10328, 10, -4 }, { 23062, 10, -4 }, { 40695, 10, -4 }, { 2413, 10, -3 }, { 36673, 10, -4 }, { 43091, 10, -4 }, { 26097, 10, -4 }, { 38536, 10, -4 }, { 59511, 10, -4 }, { 54671, 10, -4 }, { 54419, 10, -4 }, { 5238, 10, -4 }, { 2706, 10, -4 }, { 7081, 10, -4 }, { 45591, 10, -4 }, { -7728, 10, -4 }, { -1167, 10, -4 }, { 2337, 10, -3 }, { -31263, 10, -4 }, { -25353, 10, -4 }, { 17965, 10, -4 }, { -46567, 10, -4 }, { 41398, 10, -4 }, { 29714, 10, -4 }, { 41226, 10, -4 }, { -75458, 10, -4 }, { -63849, 10, -4 }, { -98226, 10, -4 }, { -86391, 10, -4 }, { -103778, 10, -4 } }, y { { -32965, 10, -4 }, { -8692, 10, -4 }, { 4915, 10, -4 }, { 1425, 10, -4 }, { -7087, 10, -4 }, { -30595, 10, -4 }, { 29808, 10, -4 }, { 37404, 10, -4 }, { -406, 10, -3 }, { 47774, 10, -4 }, { -32355, 10, -4 }, { -19928, 10, -4 }, { -18824, 10, -4 }, { -247, 10, -2 }, { -2202, 10, -3 }, { -46504, 10, -4 }, { -30382, 10, -4 }, { -6304, 10, -4 }, { 4467, 10, -4 }, { 1716, 10, -3 }, { -26364, 10, -4 }, { -27939, 10, -4 }, { -3192, 10, -4 }, { -867, 10, -3 }, { 35048, 10, -4 }, { -30814, 10, -4 }, { -2447, 10, -4 }, { -7925, 10, -4 }, { -4814, 10, -4 }, { 46574, 10, -4 }, { 30962, 10, -4 }, { 54733, 10, -4 }, { 39188, 10, -4 }, { 50857, 10, -4 }, { -1089, 10, -4 }, { -759, 10, -4 }, { 7163, 10, -4 }, { -8362, 10, -4 }, { 7482, 10, -4 }, { -8044, 10, -4 }, { -122, 10, -4 }, { -27363, 10, -4 }, { -3849, 10, -3 }, { -23783, 10, -4 }, { -22576, 10, -4 }, { -11728, 10, -4 }, { -48211, 10, -4 }, { -48226, 10, -4 }, { -54087, 10, -4 }, { -32545, 10, -4 }, { -37109, 10, -4 }, { -20176, 10, -4 }, { 18044, 10, -4 }, { 17919, 10, -4 }, { -24452, 10, -4 }, { -27654, 10, -4 }, { -1585, 10, -4 }, { -11054, 10, -4 }, { -32911, 10, -4 }, { -5, 10, -3 }, { -9783, 10, -4 }, { 21904, 10, -4 }, { -5492, 10, -4 }, { 63805, 10, -4 }, { 36441, 10, -4 }, { 5703, 10, -3 }, { 13204, 10, -4 }, { -14966, 10, -4 }, { 13655, 10, -4 }, { -1403, 10, -3 }, { 111, 10, -4 } }, z { { 33482, 10, -4 }, { -9694, 10, -4 }, { 13627, 10, -4 }, { 17258, 10, -4 }, { 5549, 10, -4 }, { -1483, 10, -3 }, { 9344, 10, -4 }, { 20037, 10, -4 }, { -3852, 10, -4 }, { 15765, 10, -4 }, { -25991, 10, -4 }, { 3848, 10, -4 }, { -76, 10, -2 }, { 16592, 10, -4 }, { -36816, 10, -4 }, { -31666, 10, -4 }, { -2113, 10, -3 }, { 3121, 10, -4 }, { 10384, 10, -4 }, { 10983, 10, -4 }, { 28945, 10, -4 }, { 1765, 10, -3 }, { 13585, 10, -4 }, { -9664, 10, -4 }, { -2152, 10, -4 }, { 38971, 10, -4 }, { 11263, 10, -4 }, { -11986, 10, -4 }, { -1524, 10, -4 }, { 2206, 10, -4 }, { -15469, 10, -4 }, { -7094, 10, -4 }, { -24646, 10, -4 }, { -20556, 10, -4 }, { 5332, 10, -4 }, { -272, 10, -4 }, { 5724, 10, -4 }, { -11542, 10, -4 }, { 451, 10, -4 }, { -16816, 10, -4 }, { -10818, 10, -4 }, { 1165, 10, -4 }, { -12125, 10, -4 }, { -45816, 10, -4 }, { -39726, 10, -4 }, { -33678, 10, -4 }, { -40138, 10, -4 }, { -35122, 10, -4 }, { -24054, 10, -4 }, { -29168, 10, -4 }, { -12783, 10, -4 }, { -17764, 10, -4 }, { 20764, 10, -4 }, { 2938, 10, -4 }, { 30478, 10, -4 }, { 10093, 10, -4 }, { 23665, 10, -4 }, { -17913, 10, -4 }, { 49254, 10, -4 }, { 1988, 10, -3 }, { -22004, 10, -4 }, { -18624, 10, -4 }, { -13571, 10, -4 }, { -4013, 10, -4 }, { -35166, 10, -4 }, { -27938, 10, -4 }, { 14478, 10, -4 }, { -16318, 10, -4 }, { 5114, 10, -4 }, { -25539, 10, -4 }, { -14914, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.05" }, value sval "02CB0CD000000001" }, { 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 { 1349738, 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 { 55933, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", 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datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80012, 10, -2 }, { 1876, 10, -2 }, { 735, 10, -2 }, { 36, 10, -1 }, { 7326, 10, -2 }, { 1104, 10, -2 }, { 38, 10, -2 }, { -366, 10, -2 }, { 669, 10, -2 }, { -2022, 10, -2 }, { 13, 10, -1 }, { -687, 10, -2 }, { -435, 10, -2 }, { -53, 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 { 1727737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 441, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 129, 71, 170, 32, 26, 109, 126, 188, 174, 158, 10, 108, 112, 124, 52, 131, 132, 114, 122, 99, 100, 96, 181, 192, 137, 78, 11, 55, 165, 97, 177, 33, 67, 94, 147, 77, 50, 127, 59, 156, 115, 152, 185, 149, 82, 30, 6, 186, 120, 163, 175, 157, 164, 75, 183, 90, 187, 9, 145, 161, 141, 36, 58, 148, 34, 48, 101, 160, 79, 121, 49, 86, 53, 134, 110, 169, 85, 104, 41, 35, 66, 135, 173, 153, 123, 44, 93, 191, 39, 92, 38, 176, 133, 179, 70, 182, 142, 128, 190, 193, 166, 31, 22, 119, 19, 162, 146, 43, 20, 154, 60, 24, 118, 73, 14, 143, 88, 64, 54, 80, 194, 116, 138, 12, 139, 7, 172, 155, 16, 189, 87, 57, 45, 63, 68, 69, 106, 13, 159, 42, 18, 144, 65, 117, 51, 15, 62, 171, 81, 89, 28, 27, 95, 140, 151, 84, 98, 83, 178, 136, 91, 150, 21, 17, 167, 113, 102, 72, 111, 168, 46, 105, 76, 37, 74, 180, 4, 5, 23, 125, 25, 184, 103, 2, 107, 47, 3, 40, 29, 56, 130, 8, 61 } } } } }, 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 { "56", "1 -0.08", "10 -0.23", "11 0.3", "12 0.54", "13 0.57", "14 -0.18", "18 0.12", "19 0.57", "2 -0.57", "20 0.32", "21 -0.15", "22 -0.11", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.11", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.57", "30 0.23", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.54", "36 0.09", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "43 0.37", "5 -0.48", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.37", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.31", "70 0.15", "71 0.15", "8 -0.42", "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 { 12, 10, 0 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 9 donor", "4 11 15 16 17 hydrophobe", "5 1 14 21 22 26 rings", "5 7 8 10 25 30 rings", "6 18 23 24 27 28 29 rings", "6 25 30 31 32 33 34 rings", "6 36 37 38 39 40 41 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }