71433751 -OEChem-04262404453D 52 55 0 1 0 0 0 0 0999 V2000 -2.0785 0.3901 -2.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -0.2626 -2.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -2.2989 -1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 0.0895 2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -1.4716 -1.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -1.3101 -1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -3.2209 1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 1.7218 -0.5074 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 -2.6743 1.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 1.3949 -0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2936 0.1668 -1.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3625 1.4137 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0687 1.3818 0.3382 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8339 1.4445 0.4433 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2625 0.2811 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 0.0428 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 1.2727 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 -1.1179 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 0.1241 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 -1.1473 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -0.4269 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 0.7924 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 -0.0676 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 1.7619 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 2.9834 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 1.1503 1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 -2.4480 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 -0.5130 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 0.6873 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -0.1400 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 2.3031 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 0.5684 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 2.3207 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 2.3298 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 2.2110 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 0.5690 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 2.2543 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -0.4229 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 0.7628 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 2.4014 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9744 2.1547 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 3.8105 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 2.9123 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5324 3.2630 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 1.7934 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6966 -3.0664 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 -1.6527 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6483 0.9727 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 -0.4870 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 -2.0066 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7537 -3.5357 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0940 -1.5026 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 38 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 46 1 0 0 0 0 4 19 2 0 0 0 0 5 21 1 0 0 0 0 5 47 1 0 0 0 0 6 28 1 0 0 0 0 6 52 1 0 0 0 0 7 27 2 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 27 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 71433751 > 0.8 > 1 8 13 14 4 3 10 16 9 2 11 15 5 6 17 7 12 > 37 1 -0.68 11 0.48 13 0.14 14 0.33 15 -0.12 16 0.49 17 0.14 18 -0.06 19 0.49 2 -0.57 20 0.03 21 0.05 22 -0.14 23 0.03 24 0.27 25 0.27 26 -0.15 27 0.62 28 0.08 29 -0.15 3 -0.53 30 -0.15 38 0.4 4 -0.57 45 0.15 46 0.45 47 0.45 48 0.15 49 0.15 5 -0.53 50 0.37 51 0.37 52 0.45 6 -0.53 7 -0.57 8 -0.81 9 -0.8 > 2.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 cation 1 9 donor 6 10 11 12 13 15 16 rings 6 10 11 14 18 19 20 rings 6 13 15 17 21 22 23 rings 6 22 23 26 28 29 30 rings > 30 > 1 > 3 > 0 > 0 > 0 > 1 > 420 > 0441FE1700000001 > 94.4555 > 71.181 > 105312 117 18042111069206743069 10906281 52 17846233110988448033 11045977 3 18343304747610695346 11370993 144 17918002654786414330 11640471 11 14189313516661792299 12035758 1 18339657680827535697 12236239 1 16081378418653874957 12553582 1 15285355141327381136 12616971 3 16370441138530291608 12633257 1 18340222876547562961 13009979 54 17460046277898144723 13140716 1 17489867180653237712 13224815 77 15502369037436782388 13583140 156 18201715171713234658 13675066 3 18272932734989455120 14178342 30 18186519903732363290 15361156 5 18202002131933433804 17349148 13 14476952398381086300 17980427 26 17543608856993705165 1813 80 17531811384320193718 19377110 9 17168427177224722900 20511986 3 16443063885249540108 20554085 129 18043804287349719309 20775530 9 16883306352351872946 21033648 144 17560787815133136396 21033648 29 18263924337175711797 21792961 116 17916315949006323118 22122407 14 16558757805806420105 23402539 116 15430031046300608168 23559900 14 18267317447554844006 23569943 247 15408948903312839486 3380486 145 17846217830063669705 3459 110 17703228558653182190 4015057 19 17703207594696427273 460360 51 16988565744832169020 463206 1 14418430913667999544 484985 159 17968921089719138499 5081480 168 14547090232664922300 508706 21 18408325488447633147 5104073 3 17417798566209386810 602551 16 18187368757232577250 > 566.34 11.52 2.58 2.05 10.86 1.09 0.5 -1.18 -3.87 -3.88 -0.53 0.04 0.31 2.72 > 1255.392 > 295.8 > 2 5 10 $$$$