70666064 -OEChem-05052414293D 53 55 0 1 0 0 0 0 0999 V2000 -4.4933 0.4034 -1.0742 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -3.5518 1.8185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 1.4005 1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -0.9006 0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 1.7410 -0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 1.5318 2.3927 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -0.1485 -2.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 -1.6622 -2.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 1.2841 0.9817 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9734 1.8713 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.1950 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 2.8004 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 0.5787 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 0.2520 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 3.6782 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 -0.6696 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -1.0861 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -0.9130 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 1.5526 2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 1.0276 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 -1.2725 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 0.6450 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 -2.4517 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 -2.0353 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -0.5064 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 -2.9262 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -1.2394 -2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 2.5654 1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 -1.7734 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 1.8804 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 2.9347 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 1.3870 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 2.3925 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 3.4186 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 2.4362 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 4.1093 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 3.1125 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 4.5010 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -0.7278 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 0.5889 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 2.3377 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3291 1.7590 3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 1.9749 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 -2.1709 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 -2.4208 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -3.9876 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -1.8481 -3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 3.3050 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 2.3147 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 3.0271 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -1.9911 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -2.7142 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 -1.2966 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 35 1 0 0 0 0 7 13 2 0 0 0 0 7 27 1 0 0 0 0 8 18 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 24 1 0 0 0 0 17 23 2 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 70666064 > 1 > 1 48 58 23 78 95 59 34 64 94 91 5 55 60 47 70 30 84 83 12 71 72 39 38 50 61 46 65 69 28 29 93 27 63 74 43 96 97 2 53 16 86 75 85 56 14 77 32 82 92 66 54 67 31 62 25 4 9 88 79 6 21 41 11 8 51 81 13 35 40 49 87 57 37 73 52 17 33 44 45 20 42 22 90 26 7 24 10 3 89 68 18 76 15 36 80 19 > 34 1 -0.18 10 0.37 11 -0.14 12 0.37 13 0.41 16 0.18 17 -0.15 18 0.31 19 0.27 2 -0.18 20 -0.15 21 -0.15 22 0.08 23 0.18 24 -0.15 25 0.08 26 -0.15 27 0.47 28 0.28 29 0.28 3 -0.36 35 0.36 39 0.15 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.9 7 -0.62 8 -0.62 9 0.41 > 8 > 9 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 3 5 7 13 cation 3 7 8 27 cation 6 11 16 17 23 24 26 rings 6 14 18 20 21 22 25 rings 6 7 8 13 14 18 27 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0436475000000001 > 117.3472 > 45.848 > 10366900 7 18341899580324611942 10863032 1 16700903670146986303 11578080 2 16155933149532146540 12156800 1 11750578949501771751 12553582 1 18042991833501309718 12633257 1 18341620265573877416 12788726 201 18041289750942057948 133893 2 17317906985142507037 13583140 156 18194659528953036050 14178342 30 18270420350888390399 14856354 85 18260557744989502902 17349148 13 18342183301606115717 17980427 23 18200887243826950221 20600515 1 18337126604269181981 21033648 29 17912105857947353913 21421861 104 17395893163141265915 23419403 2 18126824196709621181 23559900 14 18336259132929317192 3027735 51 17970327261969540143 35225 105 18195222486800514546 3797600 57 15052014567667330247 484985 159 17679276625729318738 5265222 85 17970930872990393054 81228 2 18265635233133949141 > 568.88 7.94 3.76 2.6 5.2 0.11 0.07 -1.77 3.87 -0.92 0.32 -0.57 0.68 0.01 > 1197.884 > 324.2 > 2 5 10 $$$$