PC-Compounds ::= { { id { id cid 72675385 }, 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 }, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32 }, aid2 { 27, 19, 53, 22, 25, 31, 9, 13, 20, 15, 16, 22, 14, 18, 44, 9, 10, 11, 12, 33, 34, 14, 17, 15, 35, 36, 16, 37, 38, 14, 19, 39, 40, 41, 42, 43, 18, 21, 23, 45, 46, 47, 48, 49, 24, 50, 26, 25, 51, 25, 52, 27, 28, 29, 30, 54, 32, 55, 32, 56, 57, 58, 59, 60 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 19, below 39, 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, 57, 58, 59, 60 }, conformers { { x { { 31903, 10, -4 }, { -47302, 10, -4 }, { 39564, 10, -4 }, { -38964, 10, -4 }, { -18403, 10, -4 }, { 24973, 10, -4 }, { -38982, 10, -4 }, { -3586, 10, -4 }, { -6188, 10, -4 }, { -16806, 10, -4 }, { 6922, 10, -4 }, { 1838, 10, -4 }, { -30755, 10, -4 }, { -28835, 10, -4 }, { 20939, 10, -4 }, { 16168, 10, -4 }, { -19949, 10, -4 }, { -33862, 10, -4 }, { -35177, 10, -4 }, { -1881, 10, -3 }, { -12455, 10, -4 }, { 36182, 10, -4 }, { -4053, 10, -3 }, { -18992, 10, -4 }, { -32826, 10, -4 }, { 44718, 10, -4 }, { 42156, 10, -4 }, { 55411, 10, -4 }, { 50286, 10, -4 }, { 63543, 10, -4 }, { -53162, 10, -4 }, { 60981, 10, -4 }, { 2426, 10, -4 }, { -6849, 10, -4 }, { 3841, 10, -4 }, { 7572, 10, -4 }, { 1719, 10, -4 }, { -4737, 10, -4 }, { -38863, 10, -4 }, { 27888, 10, -4 }, { 21294, 10, -4 }, { 19651, 10, -4 }, { 16744, 10, -4 }, { -48811, 10, -4 }, { -27815, 10, -4 }, { -37043, 10, -4 }, { -28002, 10, -4 }, { -18106, 10, -4 }, { -1049, 10, -3 }, { -1661, 10, -4 }, { -51321, 10, -4 }, { -13119, 10, -4 }, { -49971, 10, -4 }, { 57494, 10, -4 }, { 48287, 10, -4 }, { 71867, 10, -4 }, { -56351, 10, -4 }, { -56337, 10, -4 }, { -58041, 10, -4 }, { 6731, 10, -3 } }, y { { -2259, 10, -3 }, { 24798, 10, -4 }, { 1667, 10, -4 }, { -45711, 10, -4 }, { 33521, 10, -4 }, { 10717, 10, -4 }, { 3058, 10, -4 }, { 12947, 10, -4 }, { 28122, 10, -4 }, { 5439, 10, -4 }, { 7311, 10, -4 }, { 11728, 10, -4 }, { 27032, 10, -4 }, { 12177, 10, -4 }, { 12924, 10, -4 }, { 16825, 10, -4 }, { -8537, 10, -4 }, { -9672, 10, -4 }, { 3138, 10, -3 }, { 48091, 10, -4 }, { -20406, 10, -4 }, { 3517, 10, -4 }, { -21984, 10, -4 }, { -32784, 10, -4 }, { -33543, 10, -4 }, { -2595, 10, -4 }, { -15571, 10, -4 }, { 4609, 10, -4 }, { -21344, 10, -4 }, { -1165, 10, -4 }, { -45821, 10, -4 }, { -14141, 10, -4 }, { 34123, 10, -4 }, { 29328, 10, -4 }, { 9292, 10, -4 }, { -358, 10, -3 }, { 1171, 10, -4 }, { 16966, 10, -4 }, { 29393, 10, -4 }, { 8263, 10, -4 }, { 23707, 10, -4 }, { 14603, 10, -4 }, { 27687, 10, -4 }, { 5297, 10, -4 }, { 28702, 10, -4 }, { 42147, 10, -4 }, { 51977, 10, -4 }, { 51796, 10, -4 }, { 524, 10, -2 }, { -20126, 10, -4 }, { -219, 10, -2 }, { -41858, 10, -4 }, { 27616, 10, -4 }, { 14728, 10, -4 }, { -31445, 10, -4 }, { 4443, 10, -4 }, { -56292, 10, -4 }, { -41826, 10, -4 }, { -4075, 10, -3 }, { -18636, 10, -4 } }, z { { 2327, 10, -4 }, { -17973, 10, -4 }, { 2366, 10, -3 }, { 1862, 10, -4 }, { 4192, 10, -4 }, { 7787, 10, -4 }, { -899, 10, -4 }, { 1481, 10, -4 }, { -2145, 10, -4 }, { 494, 10, -4 }, { -8496, 10, -4 }, { 16044, 10, -4 }, { -887, 10, -4 }, { -476, 10, -4 }, { -6142, 10, -4 }, { 1771, 10, -3 }, { 1143, 10, -4 }, { 82, 10, -4 }, { -14948, 10, -4 }, { 3414, 10, -4 }, { 2712, 10, -4 }, { 11979, 10, -4 }, { 242, 10, -4 }, { 2899, 10, -4 }, { 164, 10, -3 }, { 1715, 10, -4 }, { -2714, 10, -4 }, { -3608, 10, -4 }, { -12467, 10, -4 }, { -13361, 10, -4 }, { 526, 10, -4 }, { -17791, 10, -4 }, { 983, 10, -4 }, { -13042, 10, -4 }, { -18839, 10, -4 }, { -7599, 10, -4 }, { 19077, 10, -4 }, { 23094, 10, -4 }, { 6148, 10, -4 }, { -13158, 10, -4 }, { -804, 10, -3 }, { 27851, 10, -4 }, { 16466, 10, -4 }, { -1649, 10, -4 }, { -22599, 10, -4 }, { -1544, 10, -3 }, { 7932, 10, -4 }, { -6869, 10, -4 }, { 9097, 10, -4 }, { 3862, 10, -4 }, { -659, 10, -4 }, { 408, 10, -3 }, { -26888, 10, -4 }, { -232, 10, -4 }, { -15916, 10, -4 }, { -17508, 10, -4 }, { 849, 10, -4 }, { -9166, 10, -4 }, { 892, 10, -3 }, { -25386, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F03900000001" }, { 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 { 964612, 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 { 61073, 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 { "10411042 1 18194687188247653111", "10940486 97 18261687973627268452", "11796584 16 18339078195017649178", "11991303 11 18041274362622557047", "12422481 6 18128835186576997147", "12788726 201 18259982703747841874", "13402501 40 18273221910811444390", "13540713 4 18199736089638969136", "1361 87 17771086920764869126", "13631057 29 18339932614426414814", "13690498 29 18340214080428459134", "13785724 45 18122634018295117547", "14251757 5 18409736136085365688", "14790565 3 17762906459042169729", "14910302 57 18339073784102177396", "15042514 8 18410862092317237689", "15230672 131 17905337230450202774", "15250474 111 18261388880990212082", "15324884 4 17985801926015797169", "15927050 60 18054223229696197677", "15950262 2 15287875046565522701", "17349148 13 14620499117750367388", "17909252 39 18195534920360554120", "19958102 18 18193835934255957572", "20775530 9 18269271433740618930", "21033650 10 18187090542288882426", "21133410 32 15721943854455619410", "21716022 299 17391374153250131655", "21781051 124 18114192913167892761", "22393880 68 18410858725168606466", "22849339 104 18409445847825233821", "23559900 14 18342172250692744864", "244849 19 17774422971654270704", "24771750 20 16384241443941177597", "255183 451 17978232991450341783", "3004659 81 17970061351716868382", "350125 39 18337394821314748657", "4058900 60 17549553907195367657", "44062 13 18411982446873123182", "4435113 14 17773897323750408030", "463206 1 17903921397974365570", "484985 159 18058748900200472034", "508706 21 18411412912724385375", "5309563 4 18195528318637416031", "56633871 153 18268722782566763187", "59755656 215 18410849928806552695", "59755656 520 18128543656923597417", "613672 6 18124574625709759631", "6823239 73 18272366482491208754", "70251023 43 17975136753831379801", "9709674 26 18343012298823835816" } }, { 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 }, { 1285, 10, -2 }, { 569, 10, -2 }, { 141, 10, -2 }, { 1546, 10, -2 }, { 131, 10, -2 }, { -19, 10, -2 }, { 907, 10, -2 }, { 459, 10, -2 }, { -1114, 10, -2 }, { 3, 10, -1 }, { 141, 10, -2 }, { -6, 10, -1 }, { 241, 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 { 1357628, 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 { 3376, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 84, 83, 60, 18, 46, 74, 73, 98, 99, 78, 67, 76, 97, 19, 15, 104, 101, 69, 51, 100, 105, 96, 91, 56, 49, 20, 7, 66, 45, 9, 53, 94, 87, 23, 82, 80, 89, 93, 28, 3, 77, 57, 79, 103, 81, 35, 10, 8, 21, 26, 61, 42, 31, 25, 86, 40, 64, 29, 55, 13, 71, 72, 11, 65, 90, 59, 70, 36, 27, 32, 50, 24, 88, 48, 33, 62, 5, 30, 47, 54, 85, 68, 75, 41, 44, 43, 17, 6, 14, 58, 16, 52, 92, 38, 34, 102, 95, 4, 63, 12, 2, 37, 22, 39 } } } } }, 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 { "38", "1 -0.19", "10 -0.18", "13 0.45", "14 -0.33", "15 0.3", "16 0.3", "18 -0.15", "19 0.28", "2 -0.68", "20 0.27", "21 -0.15", "22 0.54", "23 -0.15", "24 -0.15", "25 0.08", "26 0.09", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "32 -0.15", "4 -0.36", "44 0.27", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "6 -0.66", "60 0.15", "7 0.03", "8 0.18", "9 0.27" } }, { 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 { 56, 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "5 7 10 14 17 18 rings", "6 17 18 21 23 24 25 rings", "6 26 27 28 29 30 32 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 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 1 } } }