PC-Compounds ::= { { id { id cid 53347971 }, 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 }, element { f, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 22, 23, 10, 19, 23, 13, 22, 54, 7, 8, 25, 26, 9, 26, 11, 12, 33, 14, 34, 35, 15, 36, 37, 17, 18, 38, 16, 39, 40, 16, 41, 42, 43, 44, 20, 45, 46, 21, 47, 48, 22, 24, 49, 21, 50, 51, 52, 53, 25, 55, 56, 57, 58, 59, 27, 28, 29, 30, 60, 31, 61, 32, 62, 32, 63 }, order { single, double, double, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 4, top 22, bottom 24, below 49, 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 }, conformers { { x { { -82116, 10, -4 }, { 47658, 10, -4 }, { 6306, 10, -4 }, { 24072, 10, -4 }, { 27063, 10, -4 }, { -13597, 10, -4 }, { -22143, 10, -4 }, { -18622, 10, -4 }, { -31352, 10, -4 }, { 33836, 10, -4 }, { 31166, 10, -4 }, { 33983, 10, -4 }, { 30749, 10, -4 }, { 4104, 10, -3 }, { 43867, 10, -4 }, { 41198, 10, -4 }, { 27579, 10, -4 }, { 22417, 10, -4 }, { 29408, 10, -4 }, { 1272, 10, -3 }, { 9507, 10, -4 }, { 35953, 10, -4 }, { 10463, 10, -4 }, { 39361, 10, -4 }, { 842, 10, -4 }, { -33136, 10, -4 }, { -45754, 10, -4 }, { -56781, 10, -4 }, { -47012, 10, -4 }, { -69064, 10, -4 }, { -59295, 10, -4 }, { -7032, 10, -3 }, { 43888, 10, -4 }, { 3198, 10, -3 }, { 21077, 10, -4 }, { 24174, 10, -4 }, { 367, 10, -2 }, { 41425, 10, -4 }, { 51103, 10, -4 }, { 3844, 10, -3 }, { 43255, 10, -4 }, { 54088, 10, -4 }, { 48861, 10, -4 }, { 31552, 10, -4 }, { 29858, 10, -4 }, { 33333, 10, -4 }, { 27622, 10, -4 }, { 20458, 10, -4 }, { 21449, 10, -4 }, { 10375, 10, -4 }, { 6736, 10, -4 }, { 1576, 10, -4 }, { 5949, 10, -4 }, { 1743, 10, -3 }, { 48561, 10, -4 }, { 4238, 10, -3 }, { 34863, 10, -4 }, { 2896, 10, -4 }, { 1241, 10, -4 }, { -56113, 10, -4 }, { -38637, 10, -4 }, { -77653, 10, -4 }, { -60283, 10, -4 } }, y { { -9432, 10, -4 }, { -14744, 10, -4 }, { 19252, 10, -4 }, { 9067, 10, -4 }, { -18684, 10, -4 }, { 9662, 10, -4 }, { 835, 10, -4 }, { 21758, 10, -4 }, { 21025, 10, -4 }, { 14312, 10, -4 }, { 912, 10, -3 }, { 29616, 10, -4 }, { -30819, 10, -4 }, { 14936, 10, -4 }, { 35397, 10, -4 }, { 3019, 10, -3 }, { -43174, 10, -4 }, { -32992, 10, -4 }, { 566, 10, -4 }, { -45704, 10, -4 }, { -39532, 10, -4 }, { -1157, 10, -3 }, { 12136, 10, -4 }, { 8144, 10, -4 }, { 6191, 10, -4 }, { 841, 10, -3 }, { 3814, 10, -4 }, { 12357, 10, -4 }, { -9205, 10, -4 }, { 7884, 10, -4 }, { -13679, 10, -4 }, { -5135, 10, -4 }, { 10883, 10, -4 }, { -1787, 10, -4 }, { 11472, 10, -4 }, { 33973, 10, -4 }, { 33058, 10, -4 }, { -30348, 10, -4 }, { 11125, 10, -4 }, { 11551, 10, -4 }, { 46338, 10, -4 }, { 3276, 10, -3 }, { 33991, 10, -4 }, { 34032, 10, -4 }, { -41986, 10, -4 }, { -5173, 10, -3 }, { -39943, 10, -4 }, { -23788, 10, -4 }, { -3154, 10, -4 }, { -56392, 10, -4 }, { -40817, 10, -4 }, { -32044, 10, -4 }, { -4705, 10, -3 }, { -15536, 10, -4 }, { 10919, 10, -4 }, { 1995, 10, -4 }, { 17324, 10, -4 }, { 10067, 10, -4 }, { -4738, 10, -4 }, { 22554, 10, -4 }, { -16135, 10, -4 }, { 1453, 10, -3 }, { -23813, 10, -4 } }, z { { 12697, 10, -4 }, { -12819, 10, -4 }, { 4284, 10, -4 }, { -6595, 10, -4 }, { -2879, 10, -4 }, { -12405, 10, -4 }, { -7044, 10, -4 }, { -15242, 10, -4 }, { -11552, 10, -4 }, { 2644, 10, -4 }, { 16793, 10, -4 }, { 2262, 10, -4 }, { 3986, 10, -4 }, { 26878, 10, -4 }, { 12358, 10, -4 }, { 26453, 10, -4 }, { -4341, 10, -4 }, { 16562, 10, -4 }, { -17283, 10, -4 }, { -195, 10, -3 }, { 11664, 10, -4 }, { -10814, 10, -4 }, { -4904, 10, -4 }, { -25932, 10, -4 }, { -15083, 10, -4 }, { -67, 10, -2 }, { -1703, 10, -4 }, { -1688, 10, -4 }, { 3144, 10, -4 }, { 3176, 10, -4 }, { 8009, 10, -4 }, { 8025, 10, -4 }, { -52, 10, -4 }, { 17089, 10, -4 }, { 20309, 10, -4 }, { 4376, 10, -4 }, { -7794, 10, -4 }, { 6386, 10, -4 }, { 24739, 10, -4 }, { 36972, 10, -4 }, { 12285, 10, -4 }, { 9372, 10, -4 }, { 33302, 10, -4 }, { 29991, 10, -4 }, { -14981, 10, -4 }, { -595, 10, -4 }, { 23266, 10, -4 }, { 2215, 10, -3 }, { -23774, 10, -4 }, { -2249, 10, -4 }, { -9729, 10, -4 }, { 10581, 10, -4 }, { 18784, 10, -4 }, { -2235, 10, -4 }, { -20696, 10, -4 }, { -3449, 10, -3 }, { -29871, 10, -4 }, { -25107, 10, -4 }, { -14953, 10, -4 }, { -5399, 10, -4 }, { 3285, 10, -4 }, { 3192, 10, -4 }, { 11786, 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 "032E068300000001" }, { 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 { 631914, 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 { 40597, 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 { "10316853 100 18261116278851484498", "11070050 100 18200861993877377736", "11443803 9 17386867178322357236", "117089 54 17765445240208149231", "1200032 147 17131551760183322392", "12596602 18 17703795868541299323", "12925494 130 18121492454779761221", "13150687 139 17460345294111981174", "13533116 47 18337678521020981183", "13583140 156 18268131076978847596", "14725015 67 17896874362059349867", "14863182 85 18259981578904175158", "15347590 135 18200589306319755217", "15475509 35 18410295770144848895", "17909252 39 18337391513477625283", "18681886 176 17895205432578859700", "19301679 30 17967818224475771289", "1979834 28 18333449867677094729", "21703447 108 18343016649278131897", "21716022 299 18049749338220445198", "22149856 69 18261972803664182665", "23559900 14 18042402435276598861", "3004659 81 17168152256125324717", "3178227 256 18342168965406085040", "437795 51 18343303669853485446", "5104073 3 18272373023652826745", "58260988 521 18189596308325307496", "653340 110 17979631561149823558", "86090 222 18187937161499429363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60965, 10, -2 }, { 1586, 10, -2 }, { 52, 10, -1 }, { 213, 10, -2 }, { 3918, 10, -2 }, { 597, 10, -2 }, { 34, 10, -2 }, { -328, 10, -2 }, { 529, 10, -2 }, { -842, 10, -2 }, { 196, 10, -2 }, { -313, 10, -2 }, { -105, 10, -2 }, { 309, 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 { 1286234, 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 { 3438, 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, 254, 101, 173, 130, 140, 115, 168, 162, 266, 135, 60, 38, 34, 192, 189, 150, 110, 204, 114, 29, 20, 16, 43, 154, 302, 57, 267, 260, 71, 85, 107, 256, 33, 36, 182, 45, 24, 66, 123, 290, 99, 70, 55, 250, 296, 230, 214, 293, 91, 39, 111, 26, 278, 75, 286, 79, 82, 239, 132, 300, 133, 245, 297, 65, 272, 72, 147, 125, 129, 284, 229, 217, 138, 291, 6, 163, 148, 117, 158, 161, 83, 276, 121, 253, 200, 152, 273, 268, 42, 112, 105, 283, 100, 237, 54, 196, 50, 56, 98, 225, 59, 212, 8, 255, 251, 299, 233, 252, 248, 23, 11, 104, 31, 89, 249, 156, 131, 222, 295, 103, 157, 10, 169, 298, 174, 264, 151, 13, 97, 244, 167, 145, 301, 224, 172, 205, 68, 63, 243, 25, 96, 87, 86, 12, 44, 287, 52, 28, 241, 180, 77, 37, 106, 7, 95, 257, 90, 21, 119, 47, 93, 17, 92, 48, 35, 40, 64, 14, 46, 265, 78, 210, 289, 191, 160, 122, 58, 69, 209, 3, 279, 294, 247, 126, 285, 231, 171, 242, 81, 51, 94, 236, 19, 281, 32, 102, 164, 67, 186, 202, 4, 15, 166, 199, 124, 41, 149, 208, 53, 185, 246, 143, 73, 235, 118, 22, 84, 190, 128, 261, 30, 179, 170, 207, 109, 238, 113, 232, 136, 215, 176, 80, 183, 194, 220, 258, 137, 271, 259, 61, 195, 277, 188, 144, 213, 193, 240, 18, 274, 5, 49, 153, 175, 177, 9, 219, 27, 120, 74, 270, 155, 187, 141, 292, 282, 142, 62, 227, 159, 221, 216, 181, 178, 116, 139, 226, 165, 76, 134, 262, 269, 275, 234, 288, 184, 228, 280, 223, 203, 88, 263, 206, 197, 211, 2, 146, 127, 201, 198, 108, 218 } } } } }, 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 { "27", "1 -0.19", "10 0.3", "13 0.3", "19 0.36", "2 -0.57", "22 0.57", "23 0.57", "25 0.32", "26 0.46", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.19", "4 -0.66", "5 -0.73", "54 0.37", "6 0.58", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.71", "8 -0.42", "9 -0.23" } }, { 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 { 112, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 7 9 26 cation", "5 13 17 18 20 21 rings", "5 6 7 8 9 26 rings", "6 10 11 12 14 15 16 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 } } }