56593117 -OEChem-04192421103D 73 78 0 0 0 0 0 0 0999 V2000 4.2096 -0.7128 -1.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 2.4809 -1.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 1.1986 -1.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 1.5599 0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 1.2721 -0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 1.0911 -0.8423 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 1.0969 1.3144 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 0.5097 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 -0.2471 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 1.7385 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 -0.4043 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 2.4606 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 0.3495 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 0.5991 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -1.4526 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 1.8034 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3101 1.6450 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 -2.7492 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 0.3204 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -1.2487 1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4434 2.4122 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 -3.8420 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8708 1.0877 -1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 -2.3415 2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 2.1336 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7183 -3.6382 2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 0.7056 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 0.3634 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 0.7092 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0486 0.6490 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -1.0948 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6228 -0.3989 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1679 -1.4404 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5244 1.9500 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -2.0398 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6729 -0.1460 2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 -2.7313 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5743 2.2030 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 -3.3306 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1485 1.1550 2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 -3.6763 -2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 0.8644 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9088 1.4469 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 2.4599 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -1.2399 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -0.8354 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 3.3182 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 2.8494 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 0.6650 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -0.3343 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 0.0068 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7342 1.8872 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -2.9489 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5020 -0.4999 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 -0.2533 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7198 3.2253 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 -4.8518 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4815 0.8679 -2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 -2.1831 3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1071 2.7300 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -4.4891 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 0.4637 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5347 1.0627 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2610 -1.4200 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9640 -0.7216 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0833 2.7829 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -1.8174 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1147 -0.9604 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2011 -3.0007 -2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9425 3.2165 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -4.0675 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9642 1.3526 2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 -4.6815 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 51 1 0 0 0 0 2 16 2 0 0 0 0 3 28 1 0 0 0 0 3 63 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 27 2 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 42 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 52 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 19 23 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 55 1 0 0 0 0 21 25 2 0 0 0 0 21 56 1 0 0 0 0 22 26 2 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 62 1 0 0 0 0 30 32 2 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 64 1 0 0 0 0 33 37 1 0 0 0 0 33 65 1 0 0 0 0 34 38 2 0 0 0 0 34 66 1 0 0 0 0 35 39 2 0 0 0 0 35 67 1 0 0 0 0 36 40 2 0 0 0 0 36 68 1 0 0 0 0 37 41 2 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 41 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > 56593117 > 1.2 > 1 82 49 52 42 5 184 22 170 177 65 93 185 149 171 124 91 29 45 169 55 187 175 123 189 83 63 145 80 150 75 174 112 60 33 50 74 134 62 136 147 26 178 66 7 97 4 16 94 135 162 141 3 142 163 9 192 146 158 14 70 47 68 127 12 89 51 58 116 140 111 154 159 27 121 117 35 132 13 84 120 160 10 183 98 38 18 153 173 133 118 11 95 81 31 167 148 137 90 32 155 161 165 17 179 105 64 182 19 87 56 156 151 79 101 172 104 48 43 102 20 72 39 181 122 144 24 186 168 40 176 59 128 191 85 125 164 36 57 92 21 138 109 166 99 78 61 44 28 119 25 157 143 6 188 96 115 86 41 108 100 71 67 110 152 30 88 129 73 190 126 139 77 106 46 23 15 180 8 76 113 54 114 107 53 131 37 130 34 69 103 2 > 61 1 -0.68 12 0.3 13 0.3 14 -0.14 15 -0.14 16 0.64 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.11 28 0.75 29 0.14 3 -0.68 30 -0.14 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 40 -0.15 41 -0.15 5 0.83 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.71 70 0.15 71 0.15 72 0.15 73 0.15 9 0.57 > 9.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 6 acceptor 1 7 acceptor 5 5 6 7 27 29 rings 6 14 17 19 21 23 25 rings 6 15 18 20 22 24 26 rings 6 30 32 34 36 38 40 rings 6 31 33 35 37 39 41 rings 6 4 8 10 11 12 13 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8ADD00000001 > 149.6392 > 66.038 > 10319926 262 17274816974436722889 10462385 53 17967822677529033931 10677351 27 18408326566411045742 11103572 155 18334300847028592435 11135926 11 17458339766736597635 11331351 85 18335698304659040133 12082328 90 17167859755967707837 12106331 60 17561360699081870669 12144603 126 18340778095159340008 12728208 25 17632859724016870183 1361 4 18041001743146179146 13782708 43 17677322814756123818 13835254 42 17749954346002558028 14118638 360 18113623352901476900 14394314 77 18412267246312990861 14856354 85 17917430956570381533 15183329 4 18410004464046176103 1577012 14 18413106164846739735 15776043 110 18339657697701586257 16096371 109 13542471942680116780 16993089 31 17313107454448602107 19246450 95 18055918693864458137 19303781 99 17752188501979866762 19304144 158 13840250508045954243 19841028 212 18041285361738455450 20775438 99 18114175338135954994 22149856 69 18338517444109011912 23516275 137 18125185782408416715 23522609 53 18338536178208191373 24771293 8 18338230600455335712 24771750 20 16808443831601196844 25269216 80 17988645254853883287 335507 130 18113904887554075500 3504750 166 18125992780860752529 4149490 64 17313107441367989024 44880568 143 15213014925619805087 5028188 123 18059305361223596340 6009941 240 17274831259550949857 6636735 143 15912459386569652931 6691757 9 17632302281535458539 > 806.23 28.51 4.03 2.32 3.04 3.85 0.38 -0.91 2.25 -1.66 -0.2 1.09 1.38 -8.54 > 1777.87 > 427.1 > 2 5 10 $$$$