60552884 -OEChem-04242415173D 52 54 0 0 0 0 0 0 0999 V2000 0.9440 -1.3439 0.0082 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3736 2.0251 -1.2527 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -2.2752 1.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -1.8048 -1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 2.3527 0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -0.6773 -0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 1.9967 -1.2431 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 -2.9345 -0.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 0.0496 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 1.9352 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 2.7676 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 0.8218 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 -0.0123 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 0.9955 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 0.3909 1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 -0.2521 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 2.2765 1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5349 1.8546 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 1.5042 2.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 -0.0916 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 -1.1206 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 1.0259 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 -1.2829 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 -0.9434 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 -2.1210 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 0.9522 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8090 -1.3567 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4557 -0.2391 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 -1.7607 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 -2.7326 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 3.6124 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 3.1817 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 0.5693 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -0.3389 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -0.4618 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 1.0364 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3129 1.6150 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 0.7065 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 -0.1942 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5242 0.0335 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6091 -0.8268 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 3.1404 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 1.5337 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 1.7700 3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 1.9598 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9662 -2.1599 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 -0.1796 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 -2.3063 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3561 -2.2843 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5060 -0.2964 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 -1.6417 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 -3.3964 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 26 1 0 0 0 0 5 18 2 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 43 1 0 0 0 0 8 25 1 0 0 0 0 8 30 2 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 29 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 60552884 > 1.6 > 1 30 153 137 64 121 146 20 133 163 69 128 156 8 102 148 14 68 52 29 66 112 12 127 78 134 88 34 61 28 4 47 48 65 26 43 24 79 44 110 57 111 132 96 74 90 118 116 15 41 40 35 130 143 144 152 164 25 120 16 91 63 166 104 37 46 157 7 84 92 54 108 19 105 107 136 115 161 71 103 11 50 122 23 59 119 99 138 158 18 131 13 89 87 149 154 162 33 97 22 114 167 98 49 126 38 60 150 160 82 45 113 80 42 140 124 31 85 125 75 53 145 56 3 51 129 55 5 117 72 106 70 86 94 81 159 123 109 17 147 62 93 6 139 141 58 165 9 151 32 39 135 21 73 142 101 76 155 100 77 83 67 2 10 27 95 36 > 44 1 1.45 10 -0.14 11 0.44 12 -0.15 13 0.5 14 0.06 15 -0.15 16 0.14 17 -0.15 18 0.57 19 -0.15 2 -0.19 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.16 33 0.15 34 0.42 39 0.15 4 -0.65 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.91 7 -0.73 8 -0.62 9 -0.01 > 10 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 20 22 23 26 27 28 rings 6 8 21 24 25 29 30 rings 6 9 10 12 15 17 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039BF6B400000001 > 51.5562 > 45.691 > 10076449 9 18201438112543230787 10669705 176 18408892828738118884 10816530 23 16955883642170319237 12788726 201 18340762642030247691 12821665 9 18261396697334500300 13165053 103 16197924358576931750 13631057 29 18413103970419034431 13690498 29 18268986665120156295 13726171 33 18042964282025493165 13782708 43 15410903938076756166 14251757 5 18410006667617781915 14765038 42 18200605675030599745 14856354 85 17989208144630120965 14930077 153 18190749824386898044 14931854 50 18339622474990822087 15183329 4 18113331994967219146 15575132 122 18409732876448151486 17980427 23 17458356238110095270 21236236 1 18408605855111434038 23559900 14 18340757252157877881 255183 451 17834955648367500959 504579 68 18334588940950429998 5171179 24 17986379199721729769 5265222 85 18409164428746433775 7226269 152 18410577300940589515 7237137 82 18412829101065030240 77296 10 18259706692417813918 > 581.41 17.79 3.13 1.56 30.67 0.13 -0.65 -0.65 7.81 -3.5 0.11 -0.9 -0.5 -0.48 > 1224.272 > 328.7 > 2 5 10 $$$$