PC-Compounds ::= { { id { id cid 46861522 }, 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, 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, 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, 8, 8, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 31, 33, 14, 21, 28, 14, 15, 44, 16, 18, 28, 17, 21, 48, 9, 29, 32, 10, 34, 12, 13, 14, 39, 13, 40, 41, 42, 43, 19, 20, 21, 22, 45, 25, 26, 27, 23, 24, 23, 46, 24, 47, 30, 31, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 29, 60, 61, 33, 62, 63, 34, 35, 64, 36, 37, 65, 38, 66, 38, 67, 68 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, double, single, single } }, stereo { tetrahedral { center 16, above 6, top 21, bottom 22, below 45, 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 }, conformers { { x { { 29196, 10, -4 }, { -60587, 10, -4 }, { 27453, 10, -4 }, { 22743, 10, -4 }, { -5057, 10, -3 }, { 3608, 10, -4 }, { 2009, 10, -3 }, { 13254, 10, -4 }, { 16017, 10, -4 }, { 24394, 10, -4 }, { -7424, 10, -3 }, { -86006, 10, -4 }, { -79558, 10, -4 }, { -61058, 10, -4 }, { -37183, 10, -4 }, { 883, 10, -3 }, { 29836, 10, -4 }, { -10421, 10, -4 }, { -28044, 10, -4 }, { -32939, 10, -4 }, { 19747, 10, -4 }, { 13908, 10, -4 }, { -14664, 10, -4 }, { -19559, 10, -4 }, { 27346, 10, -4 }, { 28389, 10, -4 }, { 43942, 10, -4 }, { 11143, 10, -4 }, { 3918, 10, -4 }, { 5941, 10, -4 }, { 2677, 10, -3 }, { 19766, 10, -4 }, { 13015, 10, -4 }, { 26857, 10, -4 }, { 20127, 10, -4 }, { 34902, 10, -4 }, { 28188, 10, -4 }, { 35447, 10, -4 }, { -76327, 10, -4 }, { -95744, 10, -4 }, { -8461, 10, -3 }, { -73953, 10, -4 }, { -84952, 10, -4 }, { -52861, 10, -4 }, { 761, 10, -4 }, { -3121, 10, -3 }, { -3943, 10, -3 }, { 13386, 10, -4 }, { -7635, 10, -4 }, { -16483, 10, -4 }, { 17269, 10, -4 }, { 34526, 10, -4 }, { 28205, 10, -4 }, { 31084, 10, -4 }, { 18085, 10, -4 }, { 34885, 10, -4 }, { 46668, 10, -4 }, { 4494, 10, -3 }, { 51445, 10, -4 }, { -1545, 10, -4 }, { -2685, 10, -4 }, { -4463, 10, -4 }, { 35041, 10, -4 }, { 9452, 10, -4 }, { 14508, 10, -4 }, { 4057, 10, -3 }, { 2882, 10, -3 }, { 4162, 10, -3 } }, y { { -35421, 10, -4 }, { 7694, 10, -4 }, { -1071, 10, -3 }, { 3315, 10, -4 }, { 1289, 10, -4 }, { -6898, 10, -4 }, { -31995, 10, -4 }, { 29234, 10, -4 }, { 36562, 10, -4 }, { 46201, 10, -4 }, { 6413, 10, -4 }, { -1262, 10, -4 }, { -5356, 10, -4 }, { 522, 10, -3 }, { -721, 10, -4 }, { -20285, 10, -4 }, { -34643, 10, -4 }, { -4773, 10, -4 }, { -4673, 10, -4 }, { 1204, 10, -4 }, { -20166, 10, -4 }, { -25607, 10, -4 }, { -6698, 10, -4 }, { -822, 10, -4 }, { -48598, 10, -4 }, { -24084, 10, -4 }, { -34016, 10, -4 }, { 3976, 10, -4 }, { 17407, 10, -4 }, { -26571, 10, -4 }, { -30083, 10, -4 }, { 33924, 10, -4 }, { -31748, 10, -4 }, { 44813, 10, -4 }, { 29836, 10, -4 }, { 52282, 10, -4 }, { 3737, 10, -3 }, { 48388, 10, -4 }, { 16289, 10, -4 }, { 3454, 10, -4 }, { -7733, 10, -4 }, { -14625, 10, -4 }, { -3374, 10, -4 }, { -276, 10, -4 }, { -26978, 10, -4 }, { -6203, 10, -4 }, { 4189, 10, -4 }, { -39301, 10, -4 }, { -9728, 10, -4 }, { 461, 10, -4 }, { -49361, 10, -4 }, { -50961, 10, -4 }, { -56325, 10, -4 }, { -14013, 10, -4 }, { -23655, 10, -4 }, { -26436, 10, -4 }, { -24035, 10, -4 }, { -40899, 10, -4 }, { -36868, 10, -4 }, { 18776, 10, -4 }, { 18825, 10, -4 }, { -23671, 10, -4 }, { -30551, 10, -4 }, { -33556, 10, -4 }, { 21282, 10, -4 }, { 60847, 10, -4 }, { 34591, 10, -4 }, { 54033, 10, -4 } }, z { { 35184, 10, -4 }, { 11738, 10, -4 }, { -8347, 10, -4 }, { 14628, 10, -4 }, { -859, 10, -3 }, { 5072, 10, -4 }, { -13996, 10, -4 }, { 95, 10, -2 }, { 20414, 10, -4 }, { 16748, 10, -4 }, { -7226, 10, -4 }, { -1952, 10, -4 }, { -14869, 10, -4 }, { -233, 10, -4 }, { -5218, 10, -4 }, { 382, 10, -3 }, { -24422, 10, -4 }, { 1537, 10, -4 }, { -14988, 10, -4 }, { 793, 10, -3 }, { -6813, 10, -4 }, { 17018, 10, -4 }, { -11611, 10, -4 }, { 11307, 10, -4 }, { -30258, 10, -4 }, { -3543, 10, -3 }, { -18451, 10, -4 }, { 1047, 10, -3 }, { 1046, 10, -3 }, { 28791, 10, -4 }, { 19096, 10, -4 }, { -154, 10, -3 }, { 39417, 10, -4 }, { 3344, 10, -4 }, { -14855, 10, -4 }, { -5384, 10, -4 }, { -23459, 10, -4 }, { -18831, 10, -4 }, { -11214, 10, -4 }, { -2453, 10, -4 }, { 6621, 10, -4 }, { -14907, 10, -4 }, { -24051, 10, -4 }, { -18382, 10, -4 }, { 525, 10, -4 }, { -25274, 10, -4 }, { 16043, 10, -4 }, { -11778, 10, -4 }, { -19328, 10, -4 }, { 21653, 10, -4 }, { -34507, 10, -4 }, { -38188, 10, -4 }, { -22528, 10, -4 }, { -3211, 10, -3 }, { -39153, 10, -4 }, { -43943, 10, -4 }, { -14898, 10, -4 }, { -9976, 10, -4 }, { -25918, 10, -4 }, { 1984, 10, -3 }, { 1871, 10, -4 }, { 29509, 10, -4 }, { 12162, 10, -4 }, { 4946, 10, -3 }, { -18426, 10, -4 }, { -1883, 10, -4 }, { -33952, 10, -4 }, { -25775, 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 "02CB0CD200000001" }, { 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 { 1195164, 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 { 50857, 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 { "10554248 39 18130488775298703581", "10721379 63 18408604751616335289", "11062273 29 18337660992790474684", "11115154 58 18123768460659446125", "11505856 67 16890053037636373181", "11763715 3 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27, 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 { 1579744, 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 { 4117, 10, -1 } } } } }, 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, 102, 175, 133, 74, 166, 203, 185, 115, 76, 132, 24, 140, 42, 60, 21, 184, 182, 26, 208, 205, 67, 57, 196, 146, 13, 105, 158, 112, 187, 109, 201, 84, 191, 180, 104, 50, 116, 125, 36, 157, 62, 183, 135, 118, 37, 156, 107, 19, 212, 38, 197, 194, 85, 54, 117, 198, 83, 174, 63, 168, 95, 16, 152, 43, 89, 79, 172, 199, 22, 129, 88, 163, 178, 165, 136, 80, 78, 40, 110, 35, 128, 10, 143, 90, 155, 138, 23, 179, 173, 200, 190, 142, 167, 149, 58, 119, 92, 154, 186, 34, 96, 39, 127, 25, 189, 126, 73, 59, 177, 147, 121, 51, 137, 86, 124, 195, 144, 162, 170, 100, 18, 122, 20, 108, 169, 106, 209, 210, 64, 176, 68, 171, 94, 130, 49, 213, 48, 61, 44, 207, 204, 47, 81, 72, 99, 151, 202, 206, 77, 98, 5, 93, 33, 3, 27, 75, 193, 12, 9, 181, 131, 192, 164, 55, 139, 159, 45, 30, 32, 211, 46, 69, 153, 41, 87, 150, 17, 188, 103, 29, 134, 2, 66, 161, 56, 141, 82, 28, 148, 145, 111, 97, 14, 91, 123, 52, 4, 65, 101, 160, 15, 120, 8, 31, 53, 113, 71, 6, 70, 114, 7, 11 } } } } }, 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 { "53", "1 -0.08", "10 -0.23", "11 -0.1", "12 -0.2", "13 -0.2", "14 0.63", "15 0.12", "16 0.54", "17 0.3", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.57", "22 -0.18", "23 -0.15", "24 -0.15", "28 0.57", "29 0.32", "3 -0.57", "30 -0.15", "31 -0.11", "32 -0.15", "33 -0.11", "34 0.23", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.1", "4 -0.57", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "44 0.37", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.55", "50 0.15", "6 -0.48", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.73", "8 0.31", "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 { 126, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "4 17 25 26 27 hydrophobe", "5 1 22 30 31 33 rings", "5 8 9 10 32 34 rings", "6 15 18 19 20 23 24 rings", "6 32 34 35 36 37 38 rings" } } }, count { heavy-atom 38, 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 } } }