114776 -OEChem-03282417433D 52 55 0 1 0 0 0 0 0999 V2000 3.9680 0.9933 0.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -2.3743 -0.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -1.6096 -2.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4392 0.0627 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 2.8595 1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -2.0770 1.2784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 2.0098 -1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 0.6882 -0.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -2.7102 1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8456 -1.3652 -0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5145 1.3283 -0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 -1.0537 -0.9458 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4272 -1.1417 -0.8707 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3343 -0.2833 0.2569 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0497 0.2255 -0.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3749 0.8924 0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8426 -0.0452 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9040 2.3037 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -0.9677 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 1.1010 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 -0.7351 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 1.3298 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 0.4090 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 -1.6881 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -0.2125 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 -1.3436 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 0.1879 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -0.7843 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9031 1.5407 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 -0.4057 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2302 1.9192 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2217 0.9461 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -0.5870 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 -1.8718 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -0.8331 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 0.8569 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5407 0.3124 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7134 2.9509 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9770 2.3045 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -2.7999 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 -2.4661 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -0.4881 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 2.2234 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 2.8504 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -2.6422 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 1.6287 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -2.0323 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 -1.8464 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 2.3211 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4858 2.9738 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6141 -1.0025 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1121 0.6148 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 24 2 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 M END > 114776 > 0.8 > 3 20 18 21 24 10 22 12 13 19 1 11 17 9 23 15 6 14 5 8 7 16 2 4 > 45 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.42 15 0.28 16 0.28 17 -0.14 18 0.28 19 0.08 2 -0.68 20 0.08 21 0.09 22 -0.15 23 0.08 24 0.47 25 0.05 26 -0.14 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.4 45 0.45 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 6 -0.53 7 -0.53 8 -0.16 9 -0.57 > 4.2 > 19 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 17 19 20 21 22 23 rings 6 27 28 29 30 31 32 rings 6 8 21 23 24 25 26 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 162 > 0001C05800000003 > 104.24 > 96.481 > 10050765 1 17825677917173785132 10816530 90 17749681774439940700 10835480 77 18272087235948507216 11007060 377 18408327683813770795 11181472 205 17059226843502740137 11315181 36 18202847648259733241 12236239 1 18343299250363760177 12516196 113 18413387640129645829 12741549 16 18130498657939746032 12838862 33 18041546010012753429 13533116 47 17775568624279061786 13617811 41 17676492726421675420 14040221 8 15985107371845243121 14170010 4 18409730681276738612 14251764 18 17676483956588728929 14294032 229 17095799928119161477 14394314 77 18337675197076166281 14556957 393 16343716455665315673 14933364 13 18272369763550745285 15131766 46 17057785589817644112 15183329 4 17821730529091748613 1577012 14 18260822667219763619 15849732 13 18272932726183184909 15927050 60 18186237342562327915 18608769 82 18115034108309252099 18681886 176 18412820309609789025 20157964 124 17989207062356053032 21033648 29 18198047270312799528 21150785 3 17775283863662828319 21267235 1 18335427881254660699 21792934 111 17968925401570514752 21859007 373 17531507837739242813 23516275 100 18339069518763309984 23559900 14 18411701014761605232 23569943 247 18051702040042589298 23576562 1 17315093253192725991 24771293 8 18261669371686188933 3004659 81 17967819361603128324 3044373 193 17846500369950300260 335352 9 18113621204826452734 3383291 50 18041565853474130123 34797466 226 17775007903028480332 350125 39 18040432170901722285 3633792 109 18131074801050784091 4073 2 18261114126893235410 4093350 32 18060136540062428606 5385378 56 17676764271428872299 57527293 21 17823962637229766632 5758199 1 18187083932502960177 59755656 215 18333453114345413766 6328613 192 17749964352558367420 > 593.98 21.58 2.4 1.2 18.42 0.11 -0.08 6.19 4.51 -1.33 -0.61 -1.68 -0.23 2.52 > 1313.753 > 314.8 > 2 5 10 $$$$