PC-Compounds ::= { { id { id cid 2439209 }, 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 }, element { cl, cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24 }, aid2 { 22, 25, 12, 13, 16, 10, 12, 14, 9, 11, 16, 13, 15, 33, 24, 13, 26, 27, 12, 28, 29, 30, 31, 32, 17, 18, 22, 20, 34, 21, 35, 20, 21, 23, 36, 37, 25, 39, 40, 41, 25, 38 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -4388, 10, -3 }, { -685, 10, -2 }, { -24708, 10, -4 }, { 15051, 10, -4 }, { -20011, 10, -4 }, { -3174, 10, -4 }, { -2825, 10, -3 }, { 27969, 10, -4 }, { -38765, 10, -4 }, { 8039, 10, -4 }, { -1567, 10, -3 }, { -15103, 10, -4 }, { 17273, 10, -4 }, { -1073, 10, -4 }, { 38672, 10, -4 }, { -29352, 10, -4 }, { 48473, 10, -4 }, { 39117, 10, -4 }, { 59619, 10, -4 }, { 59022, 10, -4 }, { 49667, 10, -4 }, { -42591, 10, -4 }, { 70895, 10, -4 }, { -49995, 10, -4 }, { -52724, 10, -4 }, { 13589, 10, -4 }, { 4693, 10, -4 }, { -7469, 10, -4 }, { -14868, 10, -4 }, { 7782, 10, -4 }, { 399, 10, -4 }, { -971, 10, -3 }, { 28289, 10, -4 }, { 48104, 10, -4 }, { 31827, 10, -4 }, { 66725, 10, -4 }, { 50045, 10, -4 }, { -58425, 10, -4 }, { 79133, 10, -4 }, { 74603, 10, -4 }, { 6772, 10, -3 } }, y { { -30298, 10, -4 }, { -19154, 10, -4 }, { 21317, 10, -4 }, { 8653, 10, -4 }, { -14082, 10, -4 }, { 26293, 10, -4 }, { 877, 10, -4 }, { 10268, 10, -4 }, { 5278, 10, -4 }, { 23345, 10, -4 }, { 7714, 10, -4 }, { 18985, 10, -4 }, { 13264, 10, -4 }, { 3742, 10, -3 }, { 1353, 10, -4 }, { -1004, 10, -3 }, { -343, 10, -4 }, { -5487, 10, -4 }, { -16092, 10, -4 }, { -9128, 10, -4 }, { -14273, 10, -4 }, { -16867, 10, -4 }, { -25491, 10, -4 }, { -99, 10, -3 }, { -12523, 10, -4 }, { 32595, 10, -4 }, { 19445, 10, -4 }, { 69, 10, -3 }, { 11804, 10, -4 }, { 35432, 10, -4 }, { 4658, 10, -3 }, { 38729, 10, -4 }, { 14967, 10, -4 }, { 5036, 10, -4 }, { -4616, 10, -4 }, { -10448, 10, -4 }, { -19636, 10, -4 }, { 2551, 10, -4 }, { -20195, 10, -4 }, { -29927, 10, -4 }, { -33758, 10, -4 } }, z { { -14031, 10, -4 }, { 4643, 10, -4 }, { -10462, 10, -4 }, { -12291, 10, -4 }, { -9527, 10, -4 }, { -3411, 10, -4 }, { 6133, 10, -4 }, { 7254, 10, -4 }, { 13808, 10, -4 }, { 5423, 10, -4 }, { 7086, 10, -4 }, { -3075, 10, -4 }, { -1141, 10, -4 }, { -12641, 10, -4 }, { 4746, 10, -4 }, { -259, 10, -3 }, { 14385, 10, -4 }, { -7288, 10, -4 }, { -152, 10, -4 }, { 11917, 10, -4 }, { -9755, 10, -4 }, { -3274, 10, -4 }, { -279, 10, -3 }, { 12826, 10, -4 }, { 4207, 10, -4 }, { 7378, 10, -4 }, { 1506, 10, -3 }, { 5332, 10, -4 }, { 17208, 10, -4 }, { -18743, 10, -4 }, { -6846, 10, -4 }, { -19208, 10, -4 }, { 16278, 10, -4 }, { 23817, 10, -4 }, { -15206, 10, -4 }, { 1947, 10, -3 }, { -19202, 10, -4 }, { 18988, 10, -4 }, { -7677, 10, -4 }, { 6513, 10, -4 }, { -9235, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0025382900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 72121, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35523, 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 { "10042902 136 18412830209256380686", "10622 236 17912915373578456991", "10753850 27 18334012813119310123", "11796584 16 17832702371643650306", "11809386 21 17969215643065827200", "11991303 11 17316469609986439613", "12107183 9 18271539606676395505", "12166972 35 17530969106884538958", "12422481 6 17989213641797837375", "12633257 1 15913044377946317540", "12760667 363 18260833691593619657", "13533116 47 18198625630434629873", "13551218 46 18343585157135180399", "13690498 29 18187649055467487188", "13757389 114 17680427745436483884", "14114206 34 16950557749162781317", "14216079 64 18411136948596858107", "14251751 18 18412263926170921576", "14251764 30 17895484721063710475", "14257110 125 9439409029303667303", "14347329 18 8502368923982899126", "14347332 77 18188206490698425602", "14420673 8 18411142428985703475", "14556957 393 16661225645712237974", "14950920 106 17203605982597933890", "15042514 8 18337671923514046829", "16110190 28 18202001062243451174", "16120349 21 18341620283038719201", "17492 89 18051132789899171395", "17780758 139 17917993841107341280", "1813 80 18260552250697579221", "193927 3 18113341916136016048", "1979834 28 17131567101405609942", "20028762 73 18343302587010952894", "20403669 9 18410857672279224210", "21365058 113 17240770639932786189", "229767 44 17988921201643571966", "23522609 53 18050041919434715960", "270888 7 9727638288800987395", "2748736 6 9871747979614454386", "2838139 119 7997973470698555160", "3004659 81 17894915135411813268", "3014063 24 18271520987729175743", "312425 54 17775289356541333258", "3388396 114 16734703877640819028", "351380 3 18260831492612783026", "463206 1 18261393402910215035", "484985 159 18269835316065641633", "5104073 3 17701831110040144995", "559249 180 18412547600824950763", "56633871 153 18343584066387820695", "59682541 52 13479120286285136472", "6058803 2 17982467185296485889", "636775 8 18057615257887126702", "6700243 42 17910987676666188756", "7288768 16 11095885981838970669", "7970288 3 18334013912584166762", "8863177 126 18272929389632139090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4807, 10, -1 }, { 1735, 10, -2 }, { 352, 10, -2 }, { 132, 10, -2 }, { 845, 10, -2 }, { 165, 10, -2 }, { 2, 10, -2 }, { -1867, 10, -2 }, { 34, 10, -1 }, { -93, 10, -2 }, { -166, 10, -2 }, { -11, 10, -2 }, { 6, 10, -2 }, { -19, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 991297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2761, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 24, 222, 269, 154, 259, 98, 26, 67, 75, 223, 109, 60, 34, 255, 18, 198, 134, 215, 228, 271, 235, 101, 174, 257, 194, 175, 265, 180, 161, 49, 93, 15, 208, 176, 139, 22, 253, 251, 58, 137, 188, 39, 157, 163, 205, 127, 105, 233, 53, 153, 186, 25, 59, 263, 7, 212, 132, 261, 116, 120, 162, 121, 173, 196, 165, 230, 81, 50, 122, 123, 226, 145, 140, 107, 79, 112, 113, 217, 142, 266, 224, 203, 245, 272, 199, 114, 88, 32, 6, 13, 268, 136, 250, 246, 85, 158, 191, 46, 241, 138, 90, 152, 3, 225, 92, 11, 178, 273, 206, 118, 28, 155, 41, 57, 156, 128, 94, 117, 247, 216, 183, 42, 83, 170, 87, 23, 135, 264, 131, 80, 129, 185, 236, 82, 33, 260, 187, 243, 55, 71, 177, 237, 267, 239, 249, 146, 211, 141, 78, 218, 252, 148, 232, 51, 234, 168, 182, 106, 160, 166, 62, 56, 45, 220, 149, 72, 143, 44, 108, 210, 103, 21, 219, 110, 5, 214, 54, 150, 115, 95, 204, 74, 66, 256, 231, 248, 242, 147, 29, 70, 130, 270, 52, 65, 240, 68, 172, 238, 14, 47, 169, 200, 96, 262, 99, 100, 229, 16, 167, 73, 207, 159, 38, 19, 4, 133, 197, 17, 254, 193, 179, 91, 84, 102, 125, 189, 76, 244, 209, 190, 9, 77, 86, 31, 181, 221, 36, 192, 40, 119, 227, 48, 37, 20, 111, 171, 258, 97, 43, 184, 201, 30, 195, 10, 126, 12, 35, 64, 144, 89, 124, 63, 69, 61, 164, 202, 213, 104, 2, 151, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.14", "10 0.36", "11 0.36", "12 0.57", "13 0.57", "14 0.3", "15 0.12", "16 0.62", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.14", "20 -0.15", "21 -0.15", "22 0.15", "23 0.14", "24 0.38", "25 0.15", "3 -0.57", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.06", "4 -0.57", "5 -0.57", "6 -0.66", "7 -0.3", "8 -0.55", "9 -0.51" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 acceptor", "6 15 17 18 19 20 21 rings", "6 7 9 16 22 24 25 rings" } } }, count { heavy-atom 25, 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 2 } } }