PC-Compounds ::= { { id { id cid 65225436 }, 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 }, element { cl, o, n, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 16, 11, 6, 7, 11, 8, 9, 14, 13, 41, 42, 8, 22, 23, 9, 24, 25, 26, 27, 28, 29, 11, 12, 13, 30, 15, 31, 32, 33, 34, 16, 17, 18, 35, 36, 19, 20, 37, 38, 39, 40, 21, 43, 21, 44, 45 }, order { single, 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, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 30, 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 }, conformers { { x { { 33985, 10, -4 }, { -2868, 10, -3 }, { -1128, 10, -3 }, { 16627, 10, -4 }, { -37152, 10, -4 }, { -2382, 10, -4 }, { -5484, 10, -4 }, { 10825, 10, -4 }, { 7705, 10, -4 }, { -32649, 10, -4 }, { -24097, 10, -4 }, { -47295, 10, -4 }, { -29786, 10, -4 }, { 30421, 10, -4 }, { -50103, 10, -4 }, { 39396, 10, -4 }, { 35137, 10, -4 }, { -64921, 10, -4 }, { 53091, 10, -4 }, { 48833, 10, -4 }, { 5781, 10, -3 }, { -634, 10, -4 }, { -7089, 10, -4 }, { -11916, 10, -4 }, { -3758, 10, -4 }, { 17667, 10, -4 }, { 9175, 10, -4 }, { 5773, 10, -4 }, { 12413, 10, -4 }, { -30334, 10, -4 }, { -50746, 10, -4 }, { -53573, 10, -4 }, { -3238, 10, -3 }, { -19093, 10, -4 }, { -44469, 10, -4 }, { -4685, 10, -3 }, { 28306, 10, -4 }, { -7089, 10, -3 }, { -68438, 10, -4 }, { -66738, 10, -4 }, { -34668, 10, -4 }, { -47145, 10, -4 }, { 6022, 10, -3 }, { 52509, 10, -4 }, { 68473, 10, -4 } }, y { { -24233, 10, -4 }, { -7104, 10, -4 }, { -5224, 10, -4 }, { -1374, 10, -4 }, { 30609, 10, -4 }, { -1412, 10, -3 }, { -19, 10, -4 }, { -7143, 10, -4 }, { 7178, 10, -4 }, { 6545, 10, -4 }, { -2547, 10, -4 }, { 2026, 10, -4 }, { 21076, 10, -4 }, { 988, 10, -4 }, { -12072, 10, -4 }, { -8755, 10, -4 }, { 13383, 10, -4 }, { -15436, 10, -4 }, { -6104, 10, -4 }, { 16035, 10, -4 }, { 6291, 10, -4 }, { -22932, 10, -4 }, { -1757, 10, -3 }, { 6888, 10, -4 }, { -8642, 10, -4 }, { -14409, 10, -4 }, { 88, 10, -3 }, { 16495, 10, -4 }, { 9794, 10, -4 }, { 5182, 10, -4 }, { 2747, 10, -4 }, { 8973, 10, -4 }, { 22721, 10, -4 }, { 23252, 10, -4 }, { -19549, 10, -4 }, { -1281, 10, -3 }, { 21082, 10, -4 }, { -8424, 10, -4 }, { -15066, 10, -4 }, { -25521, 10, -4 }, { 40087, 10, -4 }, { 29716, 10, -4 }, { -13588, 10, -4 }, { 2568, 10, -3 }, { 8355, 10, -4 } }, z { { 9802, 10, -4 }, { -17052, 10, -4 }, { -1798, 10, -4 }, { -154, 10, -4 }, { 6257, 10, -4 }, { -9218, 10, -4 }, { 10599, 10, -4 }, { -12388, 10, -4 }, { 7792, 10, -4 }, { 1911, 10, -4 }, { -6545, 10, -4 }, { 909, 10, -4 }, { -1968, 10, -4 }, { 4, 10, -4 }, { 621, 10, -3 }, { 4368, 10, -4 }, { -4317, 10, -4 }, { 5362, 10, -4 }, { 441, 10, -3 }, { -4274, 10, -4 }, { 9, 10, -3 }, { -2926, 10, -4 }, { -18477, 10, -4 }, { 16003, 10, -4 }, { 17157, 10, -4 }, { -16933, 10, -4 }, { -19691, 10, -4 }, { 2333, 10, -4 }, { 17346, 10, -4 }, { 12504, 10, -4 }, { -9489, 10, -4 }, { 6625, 10, -4 }, { -12497, 10, -4 }, { -1039, 10, -4 }, { 531, 10, -4 }, { 16652, 10, -4 }, { -7815, 10, -4 }, { 1128, 10, -3 }, { -4998, 10, -4 }, { 9209, 10, -4 }, { 3445, 10, -4 }, { 4491, 10, -4 }, { 7778, 10, -4 }, { -7653, 10, -4 }, { 118, 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 "03E342DC00000001" }, { 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 { 597541, 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 { 35521, 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 { "10354089 29 18408886261221426364", "10595046 47 18335140894764199752", "11287383 113 18113336439989234618", "12107183 9 17759236297865392250", "12166972 35 17530968020263204845", "12236239 1 18342175553490323482", "12403259 415 17632568357888998776", "12596602 18 18040150725414529465", "12670546 56 18041277686267971256", "12788726 201 17704078352244377552", "12892183 10 18334294249341159494", "12916748 109 18341337751004123068", "13073987 5 18409164385844071544", "13167823 11 18409726227501128218", "13533116 47 18260265243992869538", "13760787 19 18340764931522226398", "13785724 45 17619630185970765890", "14251732 16 18261675973118929339", "14251764 18 17821727261054237368", "14341114 176 18334018306445830303", "15788980 27 18273210876844567438", "17492 89 18267022756568591906", "17834072 33 18260546744733861994", "17844677 252 18408329864860772872", "18222031 100 14490471993414197070", "19489759 90 13334726943157984079", "20645477 56 17489867137676924767", "20645477 70 18260266318320223330", "20681677 155 11671781559606637245", "21033648 29 16805588300686740284", "21065198 48 18334575702795476499", "21267235 1 18411705379065445814", "23402539 116 18334009510743074983", "23559900 14 17895755239837090745", "34797466 226 17489316334339967932", "350125 39 18201441398077538321", "3545911 37 18187365463018833270", "4214541 1 18335983081995323337", "4325135 7 18335985354439133335", "4340502 62 18259983808008493962", "474 4 18040719212303682956", "5104073 3 18339919303631610280", "542803 24 18131634491118700786", "54446538 1 18409166623490832148", "633830 44 18337107856974240430", "7495541 125 18342457092485491841", "8272917 22 18336828590006436510" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41323, 10, -2 }, { 1412, 10, -2 }, { 219, 10, -2 }, { 107, 10, -2 }, { 363, 10, -2 }, { 72, 10, -2 }, { 21, 10, -2 }, { -93, 10, -2 }, { -206, 10, -2 }, { 88, 10, -2 }, { -43, 10, -2 }, { 27, 10, -2 }, { -23, 10, -2 }, { -76, 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 { 834954, 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 { 2421, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 96, 51, 12, 40, 72, 91, 22, 172, 82, 101, 45, 68, 159, 33, 117, 127, 67, 175, 110, 77, 116, 62, 79, 140, 87, 152, 120, 121, 113, 164, 80, 53, 129, 138, 57, 78, 90, 171, 149, 105, 42, 133, 61, 178, 60, 142, 108, 84, 75, 148, 74, 30, 160, 8, 94, 66, 24, 86, 99, 39, 122, 59, 109, 35, 119, 153, 41, 141, 135, 103, 28, 47, 145, 102, 165, 125, 112, 36, 16, 97, 158, 49, 176, 147, 14, 167, 54, 130, 98, 31, 34, 118, 92, 58, 18, 65, 50, 173, 104, 139, 144, 150, 156, 83, 162, 5, 93, 155, 169, 95, 20, 37, 134, 21, 23, 115, 29, 56, 88, 146, 170, 128, 69, 124, 177, 137, 89, 151, 32, 114, 100, 81, 64, 10, 166, 107, 85, 174, 70, 161, 71, 163, 43, 7, 111, 26, 27, 48, 154, 52, 15, 106, 136, 2, 123, 143, 38, 25, 76, 126, 19, 55, 63, 73, 6, 46, 17, 157, 9, 168, 44, 131, 132, 4, 13, 3, 11 } } } } }, 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 { "24", "1 -0.18", "10 0.06", "11 0.57", "13 0.27", "14 0.1", "16 0.18", "17 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.66", "37 0.15", "4 -0.84", "41 0.36", "42 0.36", "43 0.15", "44 0.15", "45 0.15", "5 -0.99", "6 0.3", "7 0.3", "8 0.37", "9 0.37" } }, { 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 { 72, 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 18 hydrophobe", "1 2 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "6 14 16 17 19 20 21 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 21, 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 1 } } }