PC-Compounds ::= { { id { id cid 53383152 }, 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 }, element { f, o, o, o, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 20, 11, 14, 23, 32, 8, 10, 14, 11, 13, 40, 16, 17, 9, 11, 33, 20, 21, 16, 19, 13, 15, 34, 35, 36, 37, 17, 18, 38, 39, 22, 23, 28, 41, 42, 24, 43, 25, 26, 44, 27, 45, 30, 27, 46, 29, 47, 29, 48, 49, 50, 51, 52, 53, 31, 54, 32, 55, 56 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 33, 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 }, conformers { { x { { 3469, 10, -4 }, { -10847, 10, -4 }, { 9042, 10, -4 }, { 31184, 10, -4 }, { 651, 10, -3 }, { -27269, 10, -4 }, { 34213, 10, -4 }, { -7816, 10, -4 }, { -11501, 10, -4 }, { 12837, 10, -4 }, { -15164, 10, -4 }, { -46351, 10, -4 }, { -36384, 10, -4 }, { 13722, 10, -4 }, { -54712, 10, -4 }, { 26548, 10, -4 }, { 28619, 10, -4 }, { -64443, 10, -4 }, { 5829, 10, -4 }, { -5548, 10, -4 }, { -20877, 10, -4 }, { 3305, 10, -3 }, { 3717, 10, -3 }, { 12404, 10, -4 }, { -8969, 10, -4 }, { -24298, 10, -4 }, { 26019, 10, -4 }, { -73011, 10, -4 }, { -18345, 10, -4 }, { 50707, 10, -4 }, { 532, 10, -2 }, { 41008, 10, -4 }, { -10915, 10, -4 }, { -5293, 10, -3 }, { -41003, 10, -4 }, { -41575, 10, -4 }, { -30638, 10, -4 }, { -60304, 10, -4 }, { -48262, 10, -4 }, { -30043, 10, -4 }, { -70972, 10, -4 }, { -58876, 10, -4 }, { -4828, 10, -4 }, { -25787, 10, -4 }, { 43712, 10, -4 }, { 6863, 10, -4 }, { -4329, 10, -4 }, { -31589, 10, -4 }, { 31157, 10, -4 }, { -79893, 10, -4 }, { -78952, 10, -4 }, { -66799, 10, -4 }, { -21006, 10, -4 }, { 57933, 10, -4 }, { 62694, 10, -4 }, { 37808, 10, -4 } }, y { { 6745, 10, -4 }, { -7369, 10, -4 }, { 14747, 10, -4 }, { 25227, 10, -4 }, { -714, 10, -3 }, { -16048, 10, -4 }, { -9793, 10, -4 }, { -5792, 10, -4 }, { 8176, 10, -4 }, { -19705, 10, -4 }, { -982, 10, -3 }, { -955, 10, -3 }, { -20463, 10, -4 }, { 3817, 10, -4 }, { -5306, 10, -4 }, { -20725, 10, -4 }, { 1749, 10, -4 }, { 5905, 10, -4 }, { -31067, 10, -4 }, { 13728, 10, -4 }, { 1552, 10, -3 }, { -33025, 10, -4 }, { 13178, 10, -4 }, { -43259, 10, -4 }, { 26625, 10, -4 }, { 28418, 10, -4 }, { -44249, 10, -4 }, { 9925, 10, -4 }, { 3397, 10, -3 }, { 1409, 10, -3 }, { 27565, 10, -4 }, { 33926, 10, -4 }, { -12172, 10, -4 }, { -1325, 10, -3 }, { -855, 10, -4 }, { -29325, 10, -4 }, { -23414, 10, -4 }, { -13948, 10, -4 }, { -1829, 10, -4 }, { -17555, 10, -4 }, { 2665, 10, -4 }, { 14657, 10, -4 }, { -3104, 10, -3 }, { 11797, 10, -4 }, { -33893, 10, -4 }, { -51988, 10, -4 }, { 30944, 10, -4 }, { 34146, 10, -4 }, { -53722, 10, -4 }, { 17953, 10, -4 }, { 1464, 10, -4 }, { 13527, 10, -4 }, { 44013, 10, -4 }, { 6091, 10, -4 }, { 32077, 10, -4 }, { 44068, 10, -4 } }, z { { -27637, 10, -4 }, { 19134, 10, -4 }, { 5179, 10, -4 }, { 9869, 10, -4 }, { -2458, 10, -4 }, { 5188, 10, -4 }, { 2233, 10, -4 }, { -4843, 10, -4 }, { -9269, 10, -4 }, { -4507, 10, -4 }, { 7887, 10, -4 }, { 19211, 10, -4 }, { 15497, 10, -4 }, { 2216, 10, -4 }, { 7137, 10, -4 }, { -1916, 10, -4 }, { 3991, 10, -4 }, { 10774, 10, -4 }, { -8871, 10, -4 }, { -20595, 10, -4 }, { -2008, 10, -4 }, { -3677, 10, -4 }, { 7949, 10, -4 }, { -10596, 10, -4 }, { -24661, 10, -4 }, { -6074, 10, -4 }, { -7987, 10, -4 }, { -1127, 10, -4 }, { -174, 10, -2 }, { 10212, 10, -4 }, { 13752, 10, -4 }, { 13397, 10, -4 }, { -13183, 10, -4 }, { 27161, 10, -4 }, { 23223, 10, -4 }, { 11697, 10, -4 }, { 24341, 10, -4 }, { 3347, 10, -4 }, { -1012, 10, -4 }, { -4466, 10, -4 }, { 18962, 10, -4 }, { 14325, 10, -4 }, { -10866, 10, -4 }, { 6907, 10, -4 }, { -1706, 10, -4 }, { -13924, 10, -4 }, { -33478, 10, -4 }, { -417, 10, -4 }, { -9311, 10, -4 }, { 1698, 10, -4 }, { -4723, 10, -4 }, { -939, 10, -3 }, { -20564, 10, -4 }, { 9433, 10, -4 }, { 16249, 10, -4 }, { 15292, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FF000000002" }, { 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 { 759505, 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 { 50796, 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 { "10165383 225 18341058509996345332", "10906281 52 17823150071322323633", "11227688 84 17408809817306748022", "11297750 10 18045505213850670814", "11578080 2 18267038175406031144", "12293681 4 17331400870416935178", "12422481 6 18114461279171394185", "12623949 98 18199199408085357935", "13149001 5 17831012434291308950", "13636023 51 18411420609300732787", "13757389 114 17690860264168887364", "140371 6 18187941611559956829", "14415360 78 17769915076833536881", "14790565 3 18053664968913315616", "14840074 17 17972879439037242484", "15238133 3 16225769597728893921", "15324884 4 18120405234451899786", "15420108 30 18270395138945534002", "15775530 1 18263353694782291326", "15840311 113 18270132193633852881", "17913733 40 18273206517326265848", "17980427 23 17897444119556429917", "18365409 1 17625821939721230375", "19319366 153 17917702530951240160", "1979834 28 18263940971641304995", "20600515 1 17168428289109400107", "21033648 29 18128237082348036856", "21639891 77 17686340867425487826", "22182313 1 18114460072533120887", "229495 10 18201710722216825695", "23559900 14 18188791477934247087", "25223398 141 17098907023963463173", "3380486 145 18190169269288696671", "3493558 16 18200043841352405617", "350125 39 18411141338111158046", "5171179 24 18267024942806944971", "552612 73 18336836277517900580", "563151 74 18202842154009982081", "621550 34 18410292505885060930", "7399639 24 18409444808543394338", "9981440 41 17980438448455860712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61872, 10, -2 }, { 114, 10, -1 }, { 524, 10, -2 }, { 194, 10, -2 }, { 1432, 10, -2 }, { 28, 10, -1 }, { -7, 10, -1 }, { -471, 10, -2 }, { 692, 10, -2 }, { -585, 10, -2 }, { -16, 10, -1 }, { 74, 10, -2 }, { -104, 10, -2 }, { 427, 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 { 134601, 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 { 3346, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 54, 46, 88, 225, 175, 149, 226, 104, 170, 84, 95, 130, 182, 80, 114, 217, 50, 97, 181, 52, 71, 125, 102, 61, 190, 223, 44, 160, 79, 85, 199, 147, 90, 220, 58, 208, 214, 73, 126, 57, 204, 107, 106, 18, 230, 132, 62, 166, 14, 109, 176, 153, 187, 112, 200, 119, 76, 42, 128, 20, 169, 218, 121, 222, 172, 72, 99, 224, 92, 157, 48, 219, 28, 210, 93, 186, 201, 123, 38, 75, 178, 94, 159, 51, 41, 4, 3, 116, 105, 142, 39, 211, 122, 1, 78, 111, 25, 156, 141, 180, 89, 12, 140, 150, 68, 8, 134, 137, 209, 11, 113, 165, 163, 43, 192, 227, 198, 5, 148, 135, 221, 86, 29, 173, 56, 205, 120, 197, 63, 191, 167, 133, 143, 216, 212, 74, 139, 154, 183, 124, 21, 98, 6, 117, 115, 55, 10, 174, 7, 127, 81, 87, 158, 131, 108, 196, 103, 168, 31, 138, 16, 151, 162, 30, 189, 188, 202, 23, 110, 164, 17, 19, 66, 215, 206, 129, 69, 195, 179, 65, 33, 49, 83, 32, 24, 229, 213, 177, 91, 136, 64, 37, 228, 26, 27, 15, 34, 13, 144, 161, 101, 193, 9, 145, 155, 45, 100, 40, 60, 184, 207, 53, 70, 171, 77, 47, 82, 203, 96, 194, 22, 67, 36, 185, 118, 146, 35, 152, 59 } } } } }, 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 -0.19", "10 0.12", "11 0.57", "13 0.3", "14 0.63", "16 0.18", "17 0.53", "19 -0.15", "2 -0.57", "20 0.19", "21 -0.15", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.01", "4 -0.28", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "7 -0.63", "8 0.5", "9 -0.14" } }, { 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 { 9, 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 { "10", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "5 4 23 30 31 32 rings", "6 10 16 19 22 24 27 rings", "6 5 7 10 14 16 17 rings", "6 9 20 21 25 26 29 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 } } }