PC-Compounds ::= { { id { id cid 54725344 }, 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 }, element { o, o, o, o, 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, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 11, 54, 12, 55, 13, 14, 13, 17, 24, 14, 18, 25, 8, 9, 10, 35, 11, 13, 12, 14, 19, 20, 15, 16, 17, 22, 18, 23, 26, 27, 21, 36, 28, 37, 29, 34, 30, 38, 31, 39, 40, 41, 42, 43, 44, 45, 32, 46, 33, 47, 29, 48, 49, 32, 50, 33, 51, 52, 53, 56, 57, 58 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -4954, 10, -4 }, { 16951, 10, -4 }, { -2312, 10, -3 }, { 6938, 10, -4 }, { -37393, 10, -4 }, { 24737, 10, -4 }, { -391, 10, -4 }, { -13383, 10, -4 }, { 11315, 10, -4 }, { 1266, 10, -4 }, { -15001, 10, -4 }, { 18973, 10, -4 }, { -2497, 10, -3 }, { 14113, 10, -4 }, { -28047, 10, -4 }, { 30532, 10, -4 }, { -39126, 10, -4 }, { 33118, 10, -4 }, { 12329, 10, -4 }, { -8277, 10, -4 }, { 13851, 10, -4 }, { -2977, 10, -3 }, { 39204, 10, -4 }, { -48973, 10, -4 }, { 27527, 10, -4 }, { -51667, 10, -4 }, { 44041, 10, -4 }, { -6757, 10, -4 }, { 4308, 10, -4 }, { -42251, 10, -4 }, { 50017, 10, -4 }, { -53213, 10, -4 }, { 52395, 10, -4 }, { 25678, 10, -4 }, { -492, 10, -4 }, { 19754, 10, -4 }, { -17108, 10, -4 }, { -2147, 10, -3 }, { 37851, 10, -4 }, { -56617, 10, -4 }, { -52893, 10, -4 }, { -46312, 10, -4 }, { 26823, 10, -4 }, { 37501, 10, -4 }, { 20331, 10, -4 }, { -60517, 10, -4 }, { 46396, 10, -4 }, { -14179, 10, -4 }, { 5386, 10, -4 }, { -43364, 10, -4 }, { 56559, 10, -4 }, { -62957, 10, -4 }, { 60793, 10, -4 }, { -8503, 10, -4 }, { 18164, 10, -4 }, { 23506, 10, -4 }, { 28589, 10, -4 }, { 34151, 10, -4 } }, y { { -10283, 10, -4 }, { 7741, 10, -4 }, { 14035, 10, -4 }, { -8985, 10, -4 }, { 513, 10, -4 }, { -18397, 10, -4 }, { 8929, 10, -4 }, { 227, 10, -3 }, { -135, 10, -4 }, { 22264, 10, -4 }, { -6409, 10, -4 }, { -307, 10, -4 }, { 6104, 10, -4 }, { -9468, 10, -4 }, { -12699, 10, -4 }, { -9362, 10, -4 }, { -8967, 10, -4 }, { -1844, 10, -3 }, { 30284, 10, -4 }, { 26528, 10, -4 }, { 42566, 10, -4 }, { -22467, 10, -4 }, { -9111, 10, -4 }, { 4306, 10, -4 }, { -27866, 10, -4 }, { -14803, 10, -4 }, { -27256, 10, -4 }, { 38812, 10, -4 }, { 4683, 10, -3 }, { -28195, 10, -4 }, { -1787, 10, -3 }, { -24312, 10, -4 }, { -26988, 10, -4 }, { 51141, 10, -4 }, { 11554, 10, -4 }, { 27062, 10, -4 }, { 20844, 10, -4 }, { -2595, 10, -3 }, { -2063, 10, -4 }, { 877, 10, -3 }, { -4534, 10, -4 }, { 11686, 10, -4 }, { -38091, 10, -4 }, { -25922, 10, -4 }, { -26876, 10, -4 }, { -12194, 10, -4 }, { -34478, 10, -4 }, { 42138, 10, -4 }, { 56368, 10, -4 }, { -35687, 10, -4 }, { -1753, 10, -3 }, { -2873, 10, -3 }, { -3384, 10, -3 }, { -10469, 10, -4 }, { 2401, 10, -4 }, { 61714, 10, -4 }, { 50272, 10, -4 }, { 48168, 10, -4 } }, z { { 14006, 10, -4 }, { 1581, 10, -3 }, { -22658, 10, -4 }, { -27615, 10, -4 }, { -10357, 10, -4 }, { -16104, 10, -4 }, { -8455, 10, -4 }, { -472, 10, -3 }, { -6223, 10, -4 }, { -1466, 10, -4 }, { 5382, 10, -4 }, { 4789, 10, -4 }, { -13398, 10, -4 }, { -17596, 10, -4 }, { 8061, 10, -4 }, { 5939, 10, -4 }, { 232, 10, -4 }, { -4496, 10, -4 }, { -427, 10, -3 }, { 7772, 10, -4 }, { 2165, 10, -4 }, { 18053, 10, -4 }, { 17028, 10, -4 }, { -1844, 10, -3 }, { -26893, 10, -4 }, { 2868, 10, -4 }, { -3372, 10, -4 }, { 14204, 10, -4 }, { 11402, 10, -4 }, { 20493, 10, -4 }, { 17957, 10, -4 }, { 12945, 10, -4 }, { 7788, 10, -4 }, { -832, 10, -4 }, { -1912, 10, -3 }, { -11535, 10, -4 }, { 10454, 10, -4 }, { 24147, 10, -4 }, { 25193, 10, -4 }, { -12003, 10, -4 }, { -23566, 10, -4 }, { -2606, 10, -3 }, { -23054, 10, -4 }, { -3096, 10, -3 }, { -3507, 10, -3 }, { -2866, 10, -4 }, { -11137, 10, -4 }, { 21403, 10, -4 }, { 16498, 10, -4 }, { 28276, 10, -4 }, { 26618, 10, -4 }, { 14805, 10, -4 }, { 8458, 10, -4 }, { 23049, 10, -4 }, { 23835, 10, -4 }, { 1027, 10, -4 }, { -11356, 10, -4 }, { 5426, 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 "03430AE000000003" }, { 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 { 1251471, 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 { 45721, 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 { "10074138 170 17907296555063094568", "10305334 12 16394615803937384034", "11488393 25 18263363762191239480", "11578080 2 17458614648975744324", "12160290 23 17610648330736848008", "12293681 160 17687436015556258749", "12293681 4 18266735784080838269", "12363563 72 18410299081496302658", "12422481 6 17488744462942361649", "12788726 201 18265338317902815948", "131258 38 17179460840496420459", "131258 43 18338532854857592070", "13383668 1 17610889472325321443", "13540713 4 17896307186358463239", "13782708 43 18187653561458367091", "140371 6 18195808466389767076", "14068700 675 17676765384553505786", "14840074 17 17917701444661695116", "15361156 5 18057606456569780110", "15420108 30 17624423373165863943", "15775530 1 18190730015887049805", "15927050 60 17402617841177482048", "1813 80 18202294584302883035", "19304671 126 17686006848857349405", "19315092 285 16878483671899578896", "19611394 137 18334004022144285986", "20600515 1 18188770522530289060", "21049683 118 16974471886479955320", "21120745 212 18267604420179753556", "21304303 282 17470711218132768052", "21344244 78 17774734142462016947", "21796203 349 18194991692506708994", "22182313 1 17678728171748814215", "22440779 20 17123158990207272190", "22956985 138 18043528537279006178", "23419403 2 18042944631800443652", "23559900 14 17749667506426259287", "24893989 43 14449210625122849600", "3298306 158 18048594013092184668", "3380486 145 18129359605613265310", "3383291 50 17911266085226355156", "3418910 222 18335704906967240144", "4058900 60 17689743151702348385", "44802255 64 12227295429927073539", "463206 1 18260271871212570115", "58260988 521 17538853885356679808", "6004065 56 18270100397331538247", "613672 6 18341611469333844007", "6371380 46 18115859729867196133", "6669772 16 17836943552689968476", "6673363 416 18267884826579273396", "6679774 75 17756972773720014888", "81228 2 18054230925254491437", "9658208 31 17407977487304259024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66626, 10, -2 }, { 969, 10, -2 }, { 57, 10, -1 }, { 226, 10, -2 }, { 434, 10, -2 }, { 882, 10, -2 }, { 9, 10, -1 }, { -1163, 10, -2 }, { -247, 10, -2 }, { -425, 10, -2 }, { -176, 10, -2 }, { 1, 10, -1 }, { -127, 10, -2 }, { 209, 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 { 1493351, 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 { 3499, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 7, 26, 22, 23, 28, 19, 2, 5, 17, 25, 24, 27, 1, 4, 6, 20, 8, 21, 15, 10, 12, 13, 18, 9, 11, 14, 16 } } } } }, 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 { "48", "1 -0.53", "10 -0.14", "11 0.05", "12 0.05", "13 0.62", "14 0.62", "15 0.03", "16 0.03", "17 0.12", "18 0.12", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.3", "25 0.3", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.14", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.45", "55 0.45", "6 -0.48", "7 0.42", "8 -0.12", "9 -0.12" } }, { 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 { 3, 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 { "9", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 10 19 20 21 28 29 rings", "6 15 17 22 26 30 32 rings", "6 16 18 23 27 31 33 rings", "6 5 8 11 13 15 17 rings", "6 6 9 12 14 16 18 rings" } } }, count { heavy-atom 34, 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 6 } } }