PC-Compounds ::= { { id { id cid 60190067 }, 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, 64, 65, 66, 67, 68, 69 }, element { f, f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38 }, aid2 { 28, 39, 20, 58, 21, 27, 36, 11, 12, 18, 14, 16, 21, 15, 19, 23, 21, 30, 57, 11, 12, 13, 14, 40, 41, 42, 43, 15, 17, 44, 45, 16, 20, 46, 19, 22, 24, 47, 48, 25, 49, 50, 26, 51, 52, 53, 54, 28, 29, 27, 55, 27, 56, 31, 32, 59, 34, 35, 33, 60, 33, 61, 62, 37, 63, 38, 64, 65, 66, 67, 39, 68, 39, 69 }, order { single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 20, bottom 15, below 46, parity counterclockwise, 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, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -4112, 10, -3 }, { 79517, 10, -4 }, { 35537, 10, -4 }, { 29451, 10, -4 }, { -40888, 10, -4 }, { -19378, 10, -4 }, { 18375, 10, -4 }, { 938, 10, -4 }, { 40657, 10, -4 }, { -5225, 10, -4 }, { -18162, 10, -4 }, { -5096, 10, -4 }, { -659, 10, -3 }, { 6239, 10, -4 }, { 4428, 10, -4 }, { 17981, 10, -4 }, { -17255, 10, -4 }, { -23049, 10, -4 }, { -12207, 10, -4 }, { 21481, 10, -4 }, { 29609, 10, -4 }, { -30632, 10, -4 }, { 9751, 10, -4 }, { -37932, 10, -4 }, { -19873, 10, -4 }, { -384, 10, -2 }, { -33084, 10, -4 }, { -46267, 10, -4 }, { -43384, 10, -4 }, { 50585, 10, -4 }, { -60053, 10, -4 }, { -57171, 10, -4 }, { -65506, 10, -4 }, { 61033, 10, -4 }, { 49913, 10, -4 }, { -34859, 10, -4 }, { 70808, 10, -4 }, { 59689, 10, -4 }, { 70136, 10, -4 }, { -26515, 10, -4 }, { -16702, 10, -4 }, { 1544, 10, -4 }, { -2921, 10, -4 }, { 797, 10, -3 }, { 3924, 10, -4 }, { 25179, 10, -4 }, { -19966, 10, -4 }, { -17864, 10, -4 }, { 16922, 10, -4 }, { 18376, 10, -4 }, { -35102, 10, -4 }, { 7957, 10, -4 }, { 20201, 10, -4 }, { 7563, 10, -4 }, { -1527, 10, -3 }, { -48709, 10, -4 }, { 41777, 10, -4 }, { 3757, 10, -3 }, { -37011, 10, -4 }, { -6654, 10, -3 }, { -61417, 10, -4 }, { -7624, 10, -3 }, { 61672, 10, -4 }, { 41917, 10, -4 }, { -42458, 10, -4 }, { -31945, 10, -4 }, { -26541, 10, -4 }, { 78943, 10, -4 }, { 59145, 10, -4 } }, y { { 21779, 10, -4 }, { 21456, 10, -4 }, { -22071, 10, -4 }, { 20441, 10, -4 }, { -48167, 10, -4 }, { 17347, 10, -4 }, { 72, 10, -4 }, { -30734, 10, -4 }, { 155, 10, -3 }, { 4688, 10, -4 }, { 11999, 10, -4 }, { 14682, 10, -4 }, { -10224, 10, -4 }, { 6331, 10, -4 }, { -1835, 10, -3 }, { -14695, 10, -4 }, { -17732, 10, -4 }, { 30766, 10, -4 }, { -30663, 10, -4 }, { -22241, 10, -4 }, { 8337, 10, -4 }, { -15211, 10, -4 }, { -42186, 10, -4 }, { 32857, 10, -4 }, { -41064, 10, -4 }, { -25534, 10, -4 }, { -38265, 10, -4 }, { 2817, 10, -3 }, { 39493, 10, -4 }, { 6634, 10, -4 }, { 30119, 10, -4 }, { 41442, 10, -4 }, { 36755, 10, -4 }, { -1587, 10, -4 }, { 19862, 10, -4 }, { -60991, 10, -4 }, { 3419, 10, -4 }, { 24868, 10, -4 }, { 16649, 10, -4 }, { 5732, 10, -4 }, { 19738, 10, -4 }, { 23305, 10, -4 }, { 10448, 10, -4 }, { 16891, 10, -4 }, { 1304, 10, -4 }, { -17117, 10, -4 }, { 3331, 10, -3 }, { 37973, 10, -4 }, { -17653, 10, -4 }, { -32715, 10, -4 }, { -5403, 10, -4 }, { -47232, 10, -4 }, { -39065, 10, -4 }, { -48906, 10, -4 }, { -50793, 10, -4 }, { -23492, 10, -4 }, { -8242, 10, -4 }, { -26829, 10, -4 }, { 43175, 10, -4 }, { 26466, 10, -4 }, { 46603, 10, -4 }, { 3827, 10, -3 }, { -11914, 10, -4 }, { 2664, 10, -3 }, { -67616, 10, -4 }, { -65305, 10, -4 }, { -60688, 10, -4 }, { -2977, 10, -4 }, { 35149, 10, -4 } }, z { { -21988, 10, -4 }, { -27121, 10, -4 }, { 2695, 10, -3 }, { 14613, 10, -4 }, { -15477, 10, -4 }, { 1016, 10, -4 }, { 14842, 10, -4 }, { 2815, 10, -4 }, { 7081, 10, -4 }, { 10446, 10, -4 }, { 14698, 10, -4 }, { -1419, 10, -4 }, { 6148, 10, -4 }, { 20543, 10, -4 }, { 7425, 10, -4 }, { 12553, 10, -4 }, { 606, 10, -4 }, { -211, 10, -3 }, { -1366, 10, -4 }, { 25367, 10, -4 }, { 12245, 10, -4 }, { -3097, 10, -4 }, { 1804, 10, -4 }, { -1235, 10, -4 }, { -6764, 10, -4 }, { -8503, 10, -4 }, { -10297, 10, -4 }, { -11389, 10, -4 }, { 9756, 10, -4 }, { -1661, 10, -4 }, { -10554, 10, -4 }, { 10592, 10, -4 }, { 438, 10, -4 }, { -5885, 10, -4 }, { -6034, 10, -4 }, { -1707, 10, -3 }, { -14482, 10, -4 }, { -14632, 10, -4 }, { -18856, 10, -4 }, { 17961, 10, -4 }, { 22351, 10, -4 }, { 61, 10, -4 }, { -11286, 10, -4 }, { 22854, 10, -4 }, { 30006, 10, -4 }, { 4672, 10, -4 }, { -12344, 10, -4 }, { 4358, 10, -4 }, { 34204, 10, -4 }, { 25141, 10, -4 }, { -1849, 10, -4 }, { -7727, 10, -4 }, { 203, 10, -3 }, { 10139, 10, -4 }, { -7909, 10, -4 }, { -11294, 10, -4 }, { 9514, 10, -4 }, { 35182, 10, -4 }, { 17751, 10, -4 }, { -1846, 10, -3 }, { 19153, 10, -4 }, { 109, 10, -3 }, { -255, 10, -3 }, { -3316, 10, -4 }, { -21346, 10, -4 }, { -7433, 10, -4 }, { -2419, 10, -3 }, { -17775, 10, -4 }, { -18092, 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 "03966D7300000001" }, { 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 { 1265468, 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 { 66157, 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 { "10190206 1 18335699498279289676", "10794284 68 18190761884712931315", "10985338 15 18055662545892620805", "11410812 94 18338524153370278140", "11445158 3 17612857219659146167", "11621639 254 17900843835353676956", "11991303 11 18409166589199256429", "12788726 201 18337663243152721458", "13540713 4 17845642794120290304", "13540713 5 18187910777900244266", "13690498 29 18198627824535293838", "13757389 114 18412552028667584373", "13911987 19 18340488838303574849", "14114211 80 18270126686694754369", "14294032 229 18411992372616144385", "14556957 393 18045515363348690668", "14790565 3 18197768917698275793", "14930077 153 18190190168272673956", "15198563 99 18268147754827033095", "15392192 104 18266747879764519993", "15444296 8 18056764458180301983", "15575132 122 18261115187807958552", "15950262 2 15939470973286752133", "16090146 7 17914898630118646954", "18365409 1 18411699911624962645", "19319366 153 17626637451257714965", "21033650 10 18262233451489932458", "21365058 27 18270687455237149869", "21583282 1 17823711771741001246", "21772528 278 18341051814089694509", "24771750 20 18126289644969444887", "3103668 31 18268705177506112727", "3388396 114 17469905727487837548", "3552219 110 15289335506890705208", "4461854 278 18341061770504108683", "44880568 143 18268439091709032012", "563151 40 18410014321270082651", "6036956 94 17610923548643321012", "6058803 2 18188748605523765426", "6703917 75 18271817779002680865", "6898599 12 18411142454444050156", "9658208 31 18272638039607899720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75052, 10, -2 }, { 162, 10, -1 }, { 772, 10, -2 }, { 209, 10, -2 }, { 2045, 10, -2 }, { 838, 10, -2 }, { -26, 10, -2 }, { -2022, 10, -2 }, { 1088, 10, -2 }, { -1483, 10, -2 }, { 307, 10, -2 }, { 232, 10, -2 }, { 15, 10, -2 }, { -5, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1654529, 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 { 4072, 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, 84, 129, 55, 128, 163, 125, 49, 134, 46, 44, 50, 130, 51, 135, 25, 166, 109, 63, 116, 48, 15, 158, 172, 90, 108, 18, 97, 144, 69, 152, 104, 145, 161, 39, 114, 95, 68, 91, 168, 28, 70, 101, 75, 100, 154, 43, 126, 127, 32, 47, 171, 67, 37, 118, 98, 167, 86, 159, 151, 34, 23, 146, 133, 170, 74, 79, 8, 107, 64, 124, 92, 78, 102, 60, 77, 24, 6, 120, 94, 148, 112, 66, 143, 71, 56, 52, 131, 153, 35, 21, 173, 26, 40, 115, 54, 62, 9, 72, 96, 83, 5, 27, 20, 45, 58, 155, 110, 147, 106, 53, 162, 59, 160, 19, 3, 81, 165, 150, 76, 38, 105, 164, 36, 30, 14, 82, 80, 22, 113, 119, 13, 93, 136, 111, 61, 33, 12, 121, 103, 57, 138, 139, 89, 123, 132, 10, 137, 73, 99, 149, 157, 122, 4, 141, 88, 156, 41, 29, 174, 85, 7, 17, 42, 169, 65, 140, 142, 2, 11, 16, 31, 117, 87 } } } } }, 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 { "51", "1 -0.19", "10 0.16", "11 0.21", "12 0.21", "13 -0.16", "14 0.3", "15 -0.33", "16 0.48", "18 0.41", "19 -0.15", "2 -0.19", "20 0.28", "21 0.69", "22 -0.15", "23 0.26", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.08", "28 0.19", "29 -0.15", "3 -0.68", "30 0.12", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.28", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.57", "5 -0.36", "51 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.4", "59 0.15", "6 -0.69", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.66", "8 0.05", "9 -0.55" } }, { 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 { 82, 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 { "13", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 cation", "1 9 donor", "4 6 10 11 12 rings", "5 8 13 15 17 19 rings", "6 17 19 22 25 26 27 rings", "6 24 28 29 31 32 33 rings", "6 30 34 35 37 38 39 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 39, 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 2 } } }