46360786 -OEChem-04262415123D 59 62 0 0 0 0 0 0 0999 V2000 10.3880 0.6679 0.7144 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9886 -0.5392 -0.4520 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6009 1.4616 -1.1635 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 -1.1886 1.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 3.7654 -0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7476 -0.1967 2.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2247 1.3095 0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -1.4932 -0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 -0.3214 -0.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9248 1.1613 0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 -2.7384 -0.9757 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -1.2013 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 0.0102 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 -2.4269 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -0.2647 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -2.6969 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 -0.9118 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 -1.6747 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 -0.7398 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 -0.9071 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8033 2.1373 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6591 1.4275 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4725 0.0549 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3163 3.5524 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2307 2.8773 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 0.0931 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1479 -1.9889 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 -2.8680 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 0.6743 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 -0.0792 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4353 1.0829 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 0.3294 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9538 0.9104 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2927 0.7216 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -1.4154 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 0.2785 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 0.8833 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -3.3091 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 -2.2819 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -0.3708 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 0.6073 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 -3.5250 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 -3.0140 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7799 0.0939 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 -0.1526 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7999 1.9899 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8705 1.9579 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 0.7555 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6019 1.2415 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3492 3.7441 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0347 4.2803 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1532 3.1064 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 3.0665 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2201 -2.1480 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 -3.7278 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 0.8158 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 -0.5209 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 1.5404 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5699 0.1928 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 23 2 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 9 45 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 18 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 M END > 46360786 > 1.2 > 4 118 124 117 142 141 102 121 79 105 159 59 55 34 37 64 163 154 172 48 131 153 91 76 129 84 95 47 58 114 149 52 160 89 78 122 98 115 83 71 110 104 74 39 33 170 12 168 161 88 32 41 26 70 93 11 169 65 73 82 101 20 46 67 138 135 157 7 143 85 87 128 112 134 23 66 60 57 16 126 75 116 97 90 106 5 15 42 139 69 146 140 108 25 130 107 62 49 96 45 18 125 171 162 111 36 22 136 44 113 72 155 63 3 81 30 94 80 167 17 151 158 10 109 86 2 120 119 54 35 19 24 51 145 127 156 166 77 164 27 40 165 6 123 61 103 14 13 68 152 92 150 144 28 133 99 1 137 38 29 147 31 132 43 148 8 50 100 53 21 9 56 > 40 1 -0.34 10 -0.66 11 -0.62 12 0.06 15 0.37 16 0.37 17 0.57 18 0.41 19 -0.15 2 -0.34 20 0.09 21 0.3 22 0.3 23 0.54 24 0.28 25 0.28 26 0.12 27 -0.15 28 0.16 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 1.3 4 -0.57 44 0.15 45 0.37 5 -0.56 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.36 8 -0.84 9 -0.55 > 10.4 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 8 11 18 cation 6 11 18 19 20 27 28 rings 6 26 29 30 31 32 33 rings 6 5 10 21 22 24 25 rings 6 8 12 13 14 15 16 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C368D200000004 > 112.341 > 50.748 > 10 15 18260267434958511459 10190206 1 17489315148522365097 10533779 1 18265329513880392133 10554248 39 17702942513978994807 10674148 151 18341890836240819698 11061554 47 18201715198280221680 11135926 11 17385998494504644922 11181472 205 18408324368283614472 11456790 92 17894909659730106952 11477941 20 15051736374625818275 12013929 27 11599421617362527537 12013929 29 17698450923549727473 12089408 11 18334293211003520206 12539765 74 18409174342328006318 12664476 115 17846218886931924395 13530399 1 18188216502674394932 14294032 229 18409721880978368302 14671636 106 8718824284763651062 15328684 2 18187628198810561579 15419008 91 17274526746364292210 15439362 3 18411983520663310062 15444296 121 18188211017441299427 15604295 49 18270394014065263208 15685185 35 17988087670085041209 1577012 14 18408315593017206074 16994733 274 18408036320941467768 19303781 99 8357959045542764337 21026386 80 17275110518509289540 21095123 293 18260834821582079220 21585482 111 18335419011425144797 21772523 7 16127506286293918968 21781055 127 17968110694542457894 21792961 116 16343713114823985698 23516275 100 17829041019372704837 23522609 53 17822870769430247628 23523766 6 17264112353211879847 23576562 1 15769195267732587305 24771293 8 18334012795781347990 25025965 108 11891336508756401529 3711267 37 18041284356985691908 4169191 19 17917997140127741659 437795 83 17489308538847881705 44389302 135 9798874536071819268 44802255 64 17561081415403761775 54039377 194 8934990474298191473 58083652 198 16371003061611899311 5937810 71 17703799085498464209 59521270 166 18272090526795458254 59682541 35 12324239490860256278 6201320 82 18128545869127459441 636775 72 18411417353910447265 9980921 7 18259979354976565685 999808 66 11530483324869175329 > 634.48 33.6 3.35 1.29 55.31 1.2 0.23 25.43 1.77 -10.29 -0.76 -0.62 0.26 -0.67 > 1358.669 > 349.7 > 2 5 10 $$$$