PC-Compounds ::= { { id { id cid 55892856 }, 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 }, element { cl, s, s, 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, 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, 2, 2, 3, 3, 3, 3, 6, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 26, 4, 5, 10, 13, 7, 8, 21, 28, 19, 11, 19, 30, 24, 25, 12, 16, 29, 14, 15, 17, 18, 17, 31, 18, 32, 33, 34, 35, 36, 37, 20, 22, 23, 22, 26, 38, 27, 39, 40, 41, 42, 43, 44, 45, 27, 46, 47, 48, 49 }, order { single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 16, below 29, 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 }, conformers { { x { { 65785, 10, -4 }, { -55149, 10, -4 }, { 35771, 10, -4 }, { -64744, 10, -4 }, { -58729, 10, -4 }, { 19935, 10, -4 }, { 21386, 10, -4 }, { 44429, 10, -4 }, { 6808, 10, -4 }, { -49603, 10, -4 }, { -5349, 10, -4 }, { -17617, 10, -4 }, { -40563, 10, -4 }, { -2046, 10, -3 }, { -26247, 10, -4 }, { -5046, 10, -4 }, { -31932, 10, -4 }, { -37719, 10, -4 }, { 18515, 10, -4 }, { 30128, 10, -4 }, { 38972, 10, -4 }, { 28062, 10, -4 }, { 43105, 10, -4 }, { -38631, 10, -4 }, { -48213, 10, -4 }, { 51948, 10, -4 }, { 54015, 10, -4 }, { 41144, 10, -4 }, { -5133, 10, -4 }, { 6717, 10, -4 }, { -13841, 10, -4 }, { -24172, 10, -4 }, { -4259, 10, -4 }, { -14113, 10, -4 }, { 3573, 10, -4 }, { -33926, 10, -4 }, { -44274, 10, -4 }, { 18013, 10, -4 }, { 44919, 10, -4 }, { -28893, 10, -4 }, { -38813, 10, -4 }, { -39989, 10, -4 }, { -47127, 10, -4 }, { -39442, 10, -4 }, { -5717, 10, -3 }, { 64061, 10, -4 }, { 38666, 10, -4 }, { 51891, 10, -4 }, { 35744, 10, -4 } }, y { { 13801, 10, -4 }, { 7952, 10, -4 }, { 25799, 10, -4 }, { 1849, 10, -4 }, { 998, 10, -3 }, { -33165, 10, -4 }, { 27756, 10, -4 }, { 30498, 10, -4 }, { -1848, 10, -3 }, { 22829, 10, -4 }, { -26429, 10, -4 }, { -17949, 10, -4 }, { -2089, 10, -4 }, { -10078, 10, -4 }, { -17891, 10, -4 }, { -36929, 10, -4 }, { -2146, 10, -4 }, { -9962, 10, -4 }, { -22645, 10, -4 }, { -13509, 10, -4 }, { 8723, 10, -4 }, { 157, 10, -4 }, { -18609, 10, -4 }, { 29952, 10, -4 }, { 23662, 10, -4 }, { 3624, 10, -4 }, { -10043, 10, -4 }, { 33342, 10, -4 }, { -32044, 10, -4 }, { -10169, 10, -4 }, { -9945, 10, -4 }, { -2395, 10, -3 }, { -32302, 10, -4 }, { -43076, 10, -4 }, { -43599, 10, -4 }, { 3944, 10, -4 }, { -1002, 10, -3 }, { 4248, 10, -4 }, { -29232, 10, -4 }, { 25771, 10, -4 }, { 40545, 10, -4 }, { 29421, 10, -4 }, { 34124, 10, -4 }, { 18082, 10, -4 }, { 19792, 10, -4 }, { -14183, 10, -4 }, { 43972, 10, -4 }, { 32234, 10, -4 }, { 28762, 10, -4 } }, z { { 1786, 10, -4 }, { 2079, 10, -4 }, { 2769, 10, -4 }, { -6939, 10, -4 }, { 15998, 10, -4 }, { -10615, 10, -4 }, { 3655, 10, -4 }, { 13462, 10, -4 }, { 1605, 10, -4 }, { -4651, 10, -4 }, { 1204, 10, -4 }, { 1418, 10, -4 }, { 1817, 10, -4 }, { 12577, 10, -4 }, { -9541, 10, -4 }, { 12409, 10, -4 }, { 12776, 10, -4 }, { -9342, 10, -4 }, { -4436, 10, -4 }, { -2893, 10, -4 }, { 446, 10, -4 }, { -1015, 10, -4 }, { -3311, 10, -4 }, { 2375, 10, -4 }, { -19413, 10, -4 }, { 28, 10, -4 }, { -1851, 10, -4 }, { -12397, 10, -4 }, { -8232, 10, -4 }, { 7422, 10, -4 }, { 21193, 10, -4 }, { -18321, 10, -4 }, { 2231, 10, -3 }, { 12264, 10, -4 }, { 11272, 10, -4 }, { 21547, 10, -4 }, { -18004, 10, -4 }, { -1081, 10, -4 }, { -4718, 10, -4 }, { -32, 10, -3 }, { -381, 10, -4 }, { 13212, 10, -4 }, { -22445, 10, -4 }, { -22799, 10, -4 }, { -24343, 10, -4 }, { -2191, 10, -4 }, { -11869, 10, -4 }, { -13707, 10, -4 }, { -2071, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0354DB7800000001" }, { 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 { 564633, 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 { 40635, 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 { "10763959 59 18410580565722129774", "11070050 100 16805324362103470130", "12107183 9 18261098657328643706", "12596602 18 14201411481519514959", "12769317 202 18340480076005034835", "13402501 40 18334575707175119268", "14251764 38 18265897054456604470", "14739800 52 17605828132628549393", "14848178 96 18412262865197838122", "14950920 106 13262980472287666605", "15003188 100 18411981355893284519", "15064981 194 18198922455550713415", "15183329 4 18343300370664792793", "15238133 3 18260834843457458966", "20511986 3 18059281137359717266", "20554085 129 16732698325655661107", "20715895 44 18413671322893347546", "21033648 144 18269558406628441474", "21033648 29 17821997735923488078", "21033650 10 14548475591250730467", "21298829 104 18201444661825357152", "21315763 76 18343584027489989282", "21315764 268 18261391113987486485", "21388113 180 18334858320492269085", "21475661 188 18334858294495559870", "21860390 5 18201166464240937998", "23227448 37 18413671314266762359", "23559900 14 18273216387488549090", "245318 6 18043265710544107420", "2838139 119 18411413977876190231", "325973 47 18410294756591303764", "338550 245 18408045117351617732", "376196 1 18412259566938105834", "4144715 1 18117848931138561146", "474 4 18413674612284960258", "5104073 3 18187361073473366266", "550186 83 17749933549517611560", "57724786 102 17969226801443843644", "6328613 192 18189904304672816884" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54649, 10, -2 }, { 1616, 10, -2 }, { 456, 10, -2 }, { 124, 10, -2 }, { 302, 10, -2 }, { 6, 10, -1 }, { 2, 10, -2 }, { 1159, 10, -2 }, { 6, 10, -1 }, { -183, 10, -2 }, { 21, 10, -2 }, { 116, 10, -2 }, { 29, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1111772, 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 { 3194, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 270, 223, 123, 282, 89, 193, 274, 52, 214, 208, 50, 41, 236, 212, 101, 51, 289, 261, 202, 207, 67, 21, 242, 103, 260, 105, 151, 156, 118, 224, 258, 266, 145, 85, 275, 28, 44, 114, 132, 178, 111, 246, 182, 238, 154, 74, 252, 133, 113, 196, 233, 86, 49, 141, 281, 138, 195, 190, 83, 188, 203, 174, 259, 148, 199, 239, 197, 135, 81, 128, 198, 185, 204, 257, 284, 280, 180, 16, 235, 229, 17, 164, 27, 225, 150, 181, 120, 137, 241, 48, 115, 272, 172, 77, 179, 88, 210, 38, 98, 231, 146, 131, 222, 263, 112, 144, 157, 100, 24, 75, 140, 168, 256, 209, 186, 159, 271, 55, 192, 288, 65, 64, 136, 153, 205, 117, 149, 11, 39, 15, 200, 262, 191, 29, 82, 213, 220, 175, 227, 160, 143, 37, 102, 31, 285, 171, 173, 79, 35, 290, 18, 129, 126, 183, 211, 34, 121, 217, 253, 3, 40, 94, 166, 97, 91, 167, 6, 134, 122, 247, 169, 283, 119, 273, 70, 78, 26, 110, 139, 66, 240, 162, 19, 93, 4, 189, 5, 187, 33, 206, 218, 20, 36, 249, 32, 184, 99, 43, 265, 267, 54, 216, 286, 264, 109, 287, 58, 221, 87, 13, 201, 163, 279, 2, 254, 244, 92, 194, 104, 248, 158, 53, 226, 142, 95, 125, 161, 230, 251, 63, 234, 165, 106, 176, 269, 96, 69, 276, 255, 80, 62, 130, 124, 232, 60, 57, 76, 47, 116, 9, 71, 84, 46, 127, 228, 237, 30, 215, 152, 42, 56, 250, 268, 243, 73, 23, 72, 245, 45, 277, 61, 155, 170, 7, 108, 68, 25, 278, 12, 22, 177, 219, 59, 90, 14, 8, 147, 10, 107 } } } } }, 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 { "35", "1 -0.18", "10 -0.85", "11 0.44", "12 -0.14", "13 -0.01", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 1.45", "20 0.09", "21 -0.01", "22 -0.15", "23 -0.15", "24 0.36", "25 0.36", "26 0.18", "27 -0.15", "28 0.11", "3 1.2", "30 0.37", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "46 0.15", "5 -0.65", "6 -0.57", "7 -0.65", "8 -0.65", "9 -0.73" } }, { 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 { 7, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 12 13 14 15 17 18 rings", "6 20 21 22 23 26 27 rings" } } }, count { heavy-atom 28, 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 2 } } }