PC-Compounds ::= { { id { id cid 70180215 }, 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 }, element { o, o, o, o, o, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 20, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31 }, aid2 { 13, 19, 59, 19, 21, 32, 60, 8, 9, 13, 18, 20, 44, 11, 19, 33, 10, 34, 35, 12, 36, 37, 16, 38, 39, 14, 20, 21, 18, 22, 17, 21, 40, 41, 26, 27, 23, 24, 42, 25, 43, 28, 45, 46, 47, 48, 49, 50, 51, 29, 52, 30, 53, 31, 54, 29, 55, 56, 32, 57, 32, 58 }, order { double, 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, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 19, below 33, 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 }, conformers { { x { { 27784, 10, -4 }, { 12385, 10, -4 }, { 18432, 10, -4 }, { 3371, 10, -4 }, { 26745, 10, -4 }, { 10128, 10, -4 }, { -4661, 10, -3 }, { 14967, 10, -4 }, { -2497, 10, -4 }, { -14554, 10, -4 }, { 28821, 10, -4 }, { -27707, 10, -4 }, { 17145, 10, -4 }, { -34222, 10, -4 }, { 1562, 10, -3 }, { 2827, 10, -3 }, { 8837, 10, -4 }, { -46055, 10, -4 }, { 15459, 10, -4 }, { -35565, 10, -4 }, { 11027, 10, -4 }, { -31178, 10, -4 }, { -6363, 10, -4 }, { 14367, 10, -4 }, { -55032, 10, -4 }, { 27026, 10, -4 }, { 29003, 10, -4 }, { -40064, 10, -4 }, { -51802, 10, -4 }, { 26516, 10, -4 }, { 28494, 10, -4 }, { 27251, 10, -4 }, { 7735, 10, -4 }, { -3185, 10, -4 }, { -2655, 10, -4 }, { -1455, 10, -3 }, { -13832, 10, -4 }, { 35811, 10, -4 }, { 33603, 10, -4 }, { 13761, 10, -4 }, { 26458, 10, -4 }, { 11015, 10, -4 }, { -34296, 10, -4 }, { -54089, 10, -4 }, { -2207, 10, -3 }, { -10913, 10, -4 }, { -11037, 10, -4 }, { -9081, 10, -4 }, { 9886, 10, -4 }, { 2521, 10, -3 }, { 12303, 10, -4 }, { -64173, 10, -4 }, { 26415, 10, -4 }, { 30007, 10, -4 }, { -37767, 10, -4 }, { -58562, 10, -4 }, { 25538, 10, -4 }, { 29078, 10, -4 }, { 12846, 10, -4 }, { 2738, 10, -3 } }, y { { 21401, 10, -4 }, { 11778, 10, -4 }, { -9191, 10, -4 }, { 37011, 10, -4 }, { -40892, 10, -4 }, { 6533, 10, -4 }, { 9608, 10, -4 }, { -4689, 10, -4 }, { 4426, 10, -4 }, { 8535, 10, -4 }, { -9275, 10, -4 }, { 6133, 10, -4 }, { 18498, 10, -4 }, { -6399, 10, -4 }, { 29696, 10, -4 }, { -17711, 10, -4 }, { 40785, 10, -4 }, { -3939, 10, -4 }, { -1106, 10, -4 }, { 1578, 10, -3 }, { 29227, 10, -4 }, { -19642, 10, -4 }, { 39001, 10, -4 }, { 40892, 10, -4 }, { -141, 10, -2 }, { -3157, 10, -3 }, { -11643, 10, -4 }, { -29907, 10, -4 }, { -27156, 10, -4 }, { -39361, 10, -4 }, { -19432, 10, -4 }, { -3329, 10, -3 }, { -12919, 10, -4 }, { -6104, 10, -4 }, { 10025, 10, -4 }, { 2944, 10, -4 }, { 19103, 10, -4 }, { -991, 10, -4 }, { -15321, 10, -4 }, { 1994, 10, -3 }, { 31363, 10, -4 }, { 50498, 10, -4 }, { 26476, 10, -4 }, { 1431, 10, -3 }, { -21957, 10, -4 }, { 46355, 10, -4 }, { 40403, 10, -4 }, { 29036, 10, -4 }, { 48989, 10, -4 }, { 42427, 10, -4 }, { 31443, 10, -4 }, { -11968, 10, -4 }, { -36415, 10, -4 }, { -863, 10, -4 }, { -4014, 10, -3 }, { -35282, 10, -4 }, { -50151, 10, -4 }, { -1458, 10, -3 }, { 13629, 10, -4 }, { -35061, 10, -4 } }, z { { 14537, 10, -4 }, { 35717, 10, -4 }, { 41615, 10, -4 }, { 6208, 10, -4 }, { -33537, 10, -4 }, { 10126, 10, -4 }, { -648, 10, -3 }, { 18104, 10, -4 }, { 3202, 10, -4 }, { 1162, 10, -3 }, { 13368, 10, -4 }, { 4625, 10, -4 }, { 92, 10, -2 }, { 2901, 10, -4 }, { -13664, 10, -4 }, { 86, 10, -3 }, { -21845, 10, -4 }, { -4095, 10, -4 }, { 32883, 10, -4 }, { -1248, 10, -4 }, { 738, 10, -4 }, { 6632, 10, -4 }, { -22219, 10, -4 }, { -36111, 10, -4 }, { -756, 10, -3 }, { 1838, 10, -4 }, { -11678, 10, -4 }, { 3233, 10, -4 }, { -3754, 10, -4 }, { -9721, 10, -4 }, { -23237, 10, -4 }, { -22259, 10, -4 }, { 17395, 10, -4 }, { 202, 10, -4 }, { -619, 10, -3 }, { 21066, 10, -4 }, { 14436, 10, -4 }, { 11807, 10, -4 }, { 21202, 10, -4 }, { -18287, 10, -4 }, { -13583, 10, -4 }, { -17227, 10, -4 }, { -2189, 10, -4 }, { -11389, 10, -4 }, { 12083, 10, -4 }, { -28949, 10, -4 }, { -12448, 10, -4 }, { -2587, 10, -3 }, { -41966, 10, -4 }, { -36057, 10, -4 }, { -41254, 10, -4 }, { -13, 10, -1 }, { 11547, 10, -4 }, { -12582, 10, -4 }, { 6084, 10, -4 }, { -6291, 10, -4 }, { -8896, 10, -4 }, { -32943, 10, -4 }, { 45339, 10, -4 }, { -41297, 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 "042EDD7700000001" }, { 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 { 65131, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61052, 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 { "10985338 15 16155709927639943633", "11725454 13 11819865967278311888", "11763715 3 13787174754159434714", "12128747 34 17273686547423782857", "12160290 23 17467353322633244248", "12293681 25 17693342604815291652", "13150687 139 17686909723212129532", "13383661 66 16544430361996367703", "14863182 85 18128533967033817648", "150020 26 18060423491286361847", "15484559 13 17320136837836541237", "15664445 248 18186521041988016973", "15815584 197 17603868974158749976", "17974551 9 17130421281719977945", "18681886 176 17832697246582290664", "20775530 9 17844259418775800278", "21716022 299 17772783582732202796", "21860390 5 17823968137985510060", "23559900 14 18340480162505741427", "238 59 17828790634803061076", "26353 1 18189070706389796156", "3493558 16 13272240940925975002", "4280585 95 18336828568252025218", "5081480 168 18264230057410872905", "57527452 28 17773613778799836132", "6823239 73 18411975866967375955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61924, 10, -2 }, { 854, 10, -2 }, { 624, 10, -2 }, { 356, 10, -2 }, { 1515, 10, -2 }, { 315, 10, -2 }, { -124, 10, -2 }, { -755, 10, -2 }, { 267, 10, -2 }, { -472, 10, -2 }, { 642, 10, -2 }, { -473, 10, -2 }, { 8, 10, -2 }, { 106, 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 { 131884, 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 { 3439, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 155, 192, 248, 251, 37, 113, 62, 210, 250, 240, 40, 102, 118, 108, 232, 107, 18, 80, 185, 130, 142, 178, 83, 179, 14, 114, 213, 77, 257, 31, 168, 234, 183, 163, 164, 65, 221, 255, 211, 26, 63, 82, 140, 247, 228, 207, 254, 224, 191, 256, 41, 252, 116, 12, 202, 99, 84, 129, 39, 131, 95, 146, 165, 117, 93, 121, 125, 115, 127, 48, 73, 180, 120, 212, 243, 100, 89, 88, 144, 29, 219, 152, 172, 132, 20, 90, 249, 30, 137, 10, 7, 238, 38, 135, 32, 242, 76, 136, 72, 241, 81, 246, 160, 176, 237, 217, 148, 23, 162, 214, 233, 55, 111, 229, 134, 35, 258, 50, 45, 25, 139, 147, 106, 15, 145, 201, 51, 119, 227, 74, 36, 57, 182, 173, 177, 98, 110, 49, 161, 169, 236, 259, 87, 206, 92, 174, 203, 9, 21, 226, 122, 190, 22, 189, 149, 27, 105, 103, 253, 218, 200, 126, 17, 109, 79, 59, 216, 193, 67, 128, 8, 70, 231, 16, 197, 43, 11, 156, 225, 239, 245, 188, 69, 151, 78, 167, 209, 60, 68, 71, 205, 123, 133, 13, 52, 170, 124, 199, 75, 46, 154, 141, 153, 94, 33, 64, 171, 159, 196, 244, 195, 56, 5, 166, 85, 184, 158, 104, 143, 235, 181, 6, 230, 194, 187, 186, 3, 86, 175, 150, 215, 112, 223, 198, 4, 101, 2, 34, 208, 47, 204, 61, 53, 96, 157, 58, 91, 44, 97, 42, 28, 220, 222, 24, 66, 138, 54, 19 } } } } }, 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 { "40", "1 -0.57", "10 0.18", "11 0.14", "12 -0.18", "13 0.63", "15 0.06", "16 -0.14", "18 -0.15", "19 0.66", "2 -0.65", "20 -0.3", "21 0.51", "22 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "4 -0.57", "43 0.15", "44 0.27", "45 0.15", "5 -0.53", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.5", "6 -0.66", "60 0.45", "7 0.03", "8 0.36", "9 0.3" } }, { 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 { 11, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 cation", "1 7 donor", "3 17 23 24 hydrophobe", "3 2 3 19 anion", "5 7 12 14 18 20 rings", "6 14 18 22 25 28 29 rings", "6 16 26 27 30 31 32 rings" } } }, count { heavy-atom 32, 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 4 } } }