PC-Compounds ::= { { id { id cid 52851138 }, 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 }, element { br, s, s, 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, 4, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 22, 5, 6, 7, 15, 15, 22, 14, 12, 13, 14, 16, 17, 10, 11, 14, 27, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 18, 19, 20, 36, 37, 38, 21, 39, 23, 40, 24, 41, 22, 42, 25, 43, 25, 44, 26, 45, 46, 47 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 35472, 10, -4 }, { 39637, 10, -4 }, { 41732, 10, -4 }, { -6975, 10, -4 }, { 49222, 10, -4 }, { 42739, 10, -4 }, { 24742, 10, -4 }, { -25143, 10, -4 }, { -266, 10, -3 }, { 3157, 10, -4 }, { 8305, 10, -4 }, { 14215, 10, -4 }, { 1936, 10, -3 }, { -11791, 10, -4 }, { 34951, 10, -4 }, { -34536, 10, -4 }, { -29993, 10, -4 }, { 26833, 10, -4 }, { -29996, 10, -4 }, { -4812, 10, -3 }, { 26169, 10, -4 }, { 33808, 10, -4 }, { -39042, 10, -4 }, { -57165, 10, -4 }, { -52626, 10, -4 }, { -62293, 10, -4 }, { -8327, 10, -4 }, { -4551, 10, -4 }, { 7312, 10, -4 }, { 4062, 10, -4 }, { 12825, 10, -4 }, { 9953, 10, -4 }, { 18431, 10, -4 }, { 27336, 10, -4 }, { 15868, 10, -4 }, { -22405, 10, -4 }, { -38404, 10, -4 }, { -33134, 10, -4 }, { 217, 10, -2 }, { -19627, 10, -4 }, { -51943, 10, -4 }, { 20372, 10, -4 }, { -35404, 10, -4 }, { -67715, 10, -4 }, { -58984, 10, -4 }, { -7217, 10, -3 }, { -63293, 10, -4 } }, y { { -47011, 10, -4 }, { 9668, 10, -4 }, { -16115, 10, -4 }, { 1564, 10, -4 }, { 12064, 10, -4 }, { 12878, 10, -4 }, { 17041, 10, -4 }, { 14819, 10, -4 }, { 24406, 10, -4 }, { 26545, 10, -4 }, { 23077, 10, -4 }, { 16576, 10, -4 }, { 13331, 10, -4 }, { 12494, 10, -4 }, { -7335, 10, -4 }, { 3904, 10, -4 }, { 28255, 10, -4 }, { -15208, 10, -4 }, { -868, 10, -3 }, { 5987, 10, -4 }, { -28627, 10, -4 }, { -30498, 10, -4 }, { -19182, 10, -4 }, { -4516, 10, -4 }, { -17101, 10, -4 }, { -28337, 10, -4 }, { 33287, 10, -4 }, { 25884, 10, -4 }, { 36694, 10, -4 }, { 20026, 10, -4 }, { 32968, 10, -4 }, { 6546, 10, -4 }, { 19326, 10, -4 }, { 14123, 10, -4 }, { 299, 10, -3 }, { 34319, 10, -4 }, { 27698, 10, -4 }, { 33283, 10, -4 }, { -1163, 10, -3 }, { -10645, 10, -4 }, { 156, 10, -2 }, { -36449, 10, -4 }, { -28917, 10, -4 }, { -2792, 10, -4 }, { -35269, 10, -4 }, { -2465, 10, -3 }, { -33854, 10, -4 } }, z { { 12919, 10, -4 }, { -5202, 10, -4 }, { 8538, 10, -4 }, { 8986, 10, -4 }, { 5366, 10, -4 }, { -18965, 10, -4 }, { -1003, 10, -4 }, { 2048, 10, -4 }, { 5813, 10, -4 }, { -8173, 10, -4 }, { 16398, 10, -4 }, { -11549, 10, -4 }, { 12394, 10, -4 }, { 5902, 10, -4 }, { -4506, 10, -4 }, { 423, 10, -4 }, { -1467, 10, -4 }, { -12371, 10, -4 }, { -3528, 10, -4 }, { 2813, 10, -4 }, { -7627, 10, -4 }, { 3683, 10, -4 }, { -5088, 10, -4 }, { 1252, 10, -4 }, { -2697, 10, -4 }, { -4361, 10, -4 }, { 8798, 10, -4 }, { -15928, 10, -4 }, { -8685, 10, -4 }, { 26041, 10, -4 }, { 17944, 10, -4 }, { -12348, 10, -4 }, { -21267, 10, -4 }, { 19868, 10, -4 }, { 12459, 10, -4 }, { -6407, 10, -4 }, { -8453, 10, -4 }, { 7732, 10, -4 }, { -21199, 10, -4 }, { -6042, 10, -4 }, { 6132, 10, -4 }, { -12367, 10, -4 }, { -827, 10, -3 }, { 3212, 10, -4 }, { -12169, 10, -4 }, { -7331, 10, -4 }, { 5039, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032671C200000001" }, { 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 { 696779, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 16400519670155919304", "10622 236 18117832197044012626", "11069576 57 18333736784583747678", "11796584 16 18201165342911796213", "11963148 33 18266168616644404579", "12107183 9 17979360763683097513", "12422481 6 17914074018520925649", "12596602 18 16916797326277729939", "13150687 139 17972339549502388324", "13583140 156 17917414432850492217", "1361 2 18189905403752311412", "14068700 675 18191865614125744706", "14251740 57 18060708272944870118", "14251751 18 18411412878242898867", "14347332 77 18271239517685592951", "14617045 38 18342465888794778615", "14863182 85 18194114351010348368", "15003188 105 18410014321313021278", "15183329 4 18272939319601672209", "15250474 111 18411983529310077991", "15537594 2 18269574830440690255", "17134984 74 18263645237278784591", "17492 89 18339643317697625270", "17857418 61 18342454859529583575", "17909252 39 18341328972149356731", "1813 80 17967531298542296013", "19319366 153 18337669849319032998", "20567600 247 18341048627155206555", "20626108 58 18334850572566264112", "20775530 9 18340768139398566495", "21033648 29 14548461267534239513", "21054139 6 18410586093540166812", "21285901 2 17967247602634690909", "21585483 132 17341512401002573615", "21703447 108 17774152552298322665", "22393880 68 18341906143161332132", "23559900 14 17842000983674888862", "239999 70 17774450481326255828", "25222932 49 18131346461953364326", "2838139 119 10665525040425764498", "3004659 81 18335986380825521310", "3246872 21 18125433357208090767", "345986 75 17917997148601255723", "3680242 22 18267874886875606115", "404807 78 17608945513664868410", "4340502 62 17917142931473301224", "439807 62 18334858320856356779", "444735 86 18338504357196129591", "46194498 28 17604707918842033013", "463206 1 18198906005499013135", "5104073 3 18129943369136582393", "5309563 4 18051701237336813691", "556388 4 18410292484579360882", "59755656 215 18338793541665055775", "6433294 58 18413671305159921366", "6823239 73 17630906914510411086", "88748 71 18264773168583618163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52114, 10, -2 }, { 1283, 10, -2 }, { 483, 10, -2 }, { 128, 10, -2 }, { 1294, 10, -2 }, { 39, 10, -1 }, { -1, 10, -2 }, { 1, 10, 1 }, { -95, 10, -2 }, { -297, 10, -2 }, { 83, 10, -2 }, { -132, 10, -2 }, { -18, 10, -2 }, { -179, 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 { 1061298, 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 { 3064, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 274, 275, 194, 250, 59, 201, 246, 181, 98, 253, 235, 217, 78, 27, 191, 170, 249, 58, 186, 41, 234, 210, 248, 165, 269, 245, 222, 92, 69, 20, 178, 212, 233, 139, 198, 51, 183, 97, 220, 277, 157, 239, 204, 99, 110, 2, 213, 94, 206, 166, 73, 270, 261, 36, 84, 52, 71, 128, 273, 159, 61, 271, 45, 188, 88, 156, 17, 184, 163, 57, 242, 21, 43, 264, 80, 255, 263, 40, 127, 276, 180, 207, 257, 117, 3, 136, 251, 227, 102, 230, 68, 105, 258, 35, 143, 122, 104, 225, 266, 37, 272, 106, 195, 114, 101, 147, 185, 244, 49, 141, 134, 55, 190, 66, 16, 28, 32, 100, 247, 119, 223, 176, 200, 221, 152, 19, 256, 174, 95, 262, 231, 140, 238, 126, 148, 62, 47, 219, 48, 96, 115, 135, 208, 205, 209, 145, 177, 6, 76, 13, 131, 179, 39, 54, 160, 46, 182, 33, 252, 83, 224, 79, 228, 42, 150, 34, 50, 254, 173, 192, 260, 24, 243, 22, 171, 121, 158, 64, 113, 63, 214, 107, 70, 216, 162, 130, 146, 86, 30, 167, 111, 226, 14, 237, 196, 120, 153, 29, 168, 74, 172, 85, 155, 149, 259, 164, 279, 144, 133, 18, 53, 137, 4, 187, 154, 241, 193, 65, 229, 203, 218, 67, 5, 199, 175, 151, 240, 44, 93, 123, 89, 124, 125, 11, 129, 265, 202, 197, 7, 112, 103, 23, 109, 142, 15, 116, 81, 236, 87, 26, 189, 211, 8, 132, 169, 161, 118, 9, 38, 60, 82, 280, 56, 138, 91, 75, 31, 232, 278, 268, 25, 90, 215, 12, 10, 72, 108, 77, 267 } } } } }, 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 { "30", "1 -0.06", "12 0.36", "13 0.36", "14 0.57", "15 -0.02", "16 0.12", "17 0.3", "18 -0.15", "19 -0.15", "2 1.5", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.14", "3 -0.08", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.65", "6 -0.65", "7 -0.85", "8 -0.48", "9 0.06" } }, { 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 { 62, 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 { "7", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 3 15 18 21 22 rings", "6 16 19 20 23 24 25 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }