60291596 -OEChem-05142408103D 55 58 0 1 0 0 0 0 0999 V2000 -8.5372 2.9308 0.6862 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 -1.4906 -1.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 2.8174 -0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 0.5065 0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -0.9579 0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 0.2929 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -2.0906 0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 -3.2225 0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1169 -1.0359 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2743 -2.3073 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -0.0131 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -2.0012 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 0.2847 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4767 -1.3516 -0.5022 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4952 -0.2782 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.9186 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2875 -0.3666 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 0.8024 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 0.3375 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -2.0102 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -0.8229 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2290 0.6251 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5855 1.7942 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3779 1.7057 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 1.5452 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 -0.7642 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 1.6118 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 0.4560 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 3.5744 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9612 0.3466 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2596 -0.6250 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -2.7895 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 -3.0288 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 0.9322 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -0.3805 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -2.9437 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -1.6677 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8224 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 0.9485 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 -2.3051 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 -2.2926 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 -1.2023 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 0.8988 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8388 0.5436 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6903 2.6309 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 2.4606 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8699 -1.6496 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 -3.3568 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 -4.0480 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5272 4.5038 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 3.0213 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 3.8228 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0347 0.4171 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6803 1.1373 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7476 -0.6355 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 41 1 0 0 0 0 3 27 1 0 0 0 0 3 29 1 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 60291596 > 0.8 > 1 98 107 76 123 126 143 129 101 9 113 13 118 125 110 44 141 93 133 116 60 56 87 68 134 69 30 124 71 34 95 26 92 104 137 72 51 65 86 7 79 100 99 145 40 130 138 73 49 91 106 16 96 42 25 135 33 90 62 132 78 83 103 131 117 142 12 58 14 50 115 45 67 61 59 46 18 48 82 119 55 94 63 102 41 128 122 11 140 80 109 15 89 54 74 10 111 20 47 112 139 121 85 24 105 2 136 4 77 17 37 31 23 127 114 84 70 64 52 3 57 35 88 39 5 97 43 108 21 53 19 36 81 27 32 38 66 75 6 8 120 22 144 29 28 > 35 1 -0.18 12 0.37 13 0.37 14 0.42 15 -0.14 16 0.72 17 -0.15 18 -0.15 19 0.31 2 -0.68 20 0.41 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.28 3 -0.36 30 0.28 4 -0.36 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 -0.84 6 -0.62 7 -0.62 8 -0.9 > 6.2 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 8 donor 4 5 6 7 16 cation 6 15 17 18 22 23 24 rings 6 19 21 25 26 27 28 rings 6 5 9 10 11 12 13 rings 6 6 7 16 19 20 21 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0397FA0C00000001 > 122.9254 > 50.783 > 10 15 17894351064893985945 10066227 112 18411134723851109125 10411042 1 17903921055474370810 10554248 39 17845648145517379959 106641 1 12324246087840404374 10835480 77 18336539503735513861 10906281 52 17822864189972924518 11408170 253 17846225397876382569 11456790 92 18113891638070285648 12236239 1 18130786788923203110 12788726 201 17703795769382453771 13690498 29 17201346619827421255 14211702 104 8862941719123740233 14394314 77 18410578371189721633 14933364 13 18335140886601318517 15064981 113 16701457841398530917 15183329 4 18410003339007032151 15276724 80 18338230467115755437 15400415 2 18336261335852414262 15461852 350 17703784835213213581 15475509 35 16009579167431455162 1577012 14 18341889672041054591 15840311 113 18335707075487706045 2026 5 9583520911062814173 20691028 202 18410574011538920777 21033648 29 18040997379474782210 21033650 10 14836136420938332395 21130935 74 18260828223879596122 21298829 104 18409729607640715028 21585482 111 18262519170401454877 21756936 100 18409729574230282431 23081809 10 18201708549412137335 23559900 14 18262795289363140074 23576562 1 16701435988721271833 24771293 8 18264199400262102444 255183 451 17914341170041219742 2838139 119 18409724101354913494 29717793 49 17846505859408407222 4073 2 18114465664095782891 4093350 32 18060139808638504022 4169191 19 18411699860116866581 4340502 62 16732982016160835034 44555599 121 18272937089844012529 50009960 94 12461921363309632380 5104073 3 17895469319042130787 59682541 35 17894640249590330777 6086070 43 17417806283780171883 6201320 221 14619686479994390316 6328613 192 18343582937132960817 636775 72 18268425926610902713 7226269 152 18272089384128324961 9953998 17 17240490196207084017 > 581.72 25.45 3.17 1.01 12.05 1.17 0.17 19.83 -0.7 -1.72 -0.72 1.02 0.01 -0.59 > 1252.329 > 322.9 > 2 5 10 $$$$