68985740 -OEChem-04192418183D 56 58 0 0 0 0 0 0 0999 V2000 1.0726 -2.9041 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 2.1266 -0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0923 0.6943 1.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 2.8591 0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -2.8731 -0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -1.1305 -1.1671 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 -1.1812 -1.3102 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -1.0292 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 -1.6324 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.1511 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 -2.0067 -1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 0.8551 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8329 0.2721 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 0.1364 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 -1.7479 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -1.1650 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 -3.2301 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -0.7255 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 -1.6967 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 0.6273 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 1.5392 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9045 -1.1663 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8028 2.5575 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 -0.1907 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4754 1.0984 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8076 -0.2545 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 3.5879 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4802 0.5412 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 3.3666 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 4.8231 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 -1.5350 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 -2.9874 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 0.8253 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -2.7612 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 -1.7490 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -0.2106 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 -4.2179 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 0.9608 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1838 -2.2154 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 1.7309 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 3.0029 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1866 -0.5212 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1495 -1.0643 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1830 1.8042 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7700 -0.5974 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 4.4411 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 3.1627 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3602 3.9489 -3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3460 -0.1063 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5776 1.4286 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4918 0.8899 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0045 3.2739 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 2.8366 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 4.9333 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2665 5.4050 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 5.2488 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 29 1 0 0 0 0 5 19 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 68985740 > 1 > 53 80 71 100 56 24 78 10 70 82 22 94 42 14 75 81 73 76 25 16 97 55 43 74 46 83 91 84 2 85 34 61 60 64 45 89 23 39 26 1 19 36 96 68 40 59 66 51 48 35 17 62 18 32 20 38 87 67 54 86 13 31 4 88 21 77 15 72 12 58 37 41 28 99 93 95 90 63 65 33 57 98 92 7 29 5 79 30 52 49 11 27 50 69 3 44 47 9 6 8 > 36 1 -0.28 10 0.05 11 0.48 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.01 18 0.09 19 0.54 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.28 24 0.28 25 -0.15 26 -0.15 29 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.73 8 0.05 9 0.43 > 11 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 6 9 10 17 rings 6 18 20 21 22 25 26 rings 6 8 12 13 14 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041CA38C00000035 > 81.7546 > 40.602 > 10 15 18412826876467617947 10369192 42 16773798108840881127 105312 117 16487254396010361399 10930396 42 18113624461693889561 10939801 23 18337677537136704836 11374522 184 18341036430139494797 12422481 6 18263640671501137071 12596602 18 17749110032630006491 12975358 362 17984165677327318657 13165053 182 12316589144899790274 13782708 43 14996546358288857522 14784336 7 17331115508753207463 14849402 71 17895758525740604740 14950920 106 17748828531471924899 15001296 14 18268153239231978105 15238133 3 18200594817210583690 15419008 145 18335128774931084192 15448158 71 18270681957341225581 15475509 8 18410300195100718550 15510800 12 12757433795832354819 15705408 1 9428902273417164112 18393751 57 18339655464946462859 19958102 18 9943527341934811707 21302155 148 18343586218197785337 21756936 100 18059568135353628143 22033318 11 18189054205600296384 22122407 14 18263373627588316937 23522609 53 18041851739566252678 249057 25 18268417113406174174 2838139 119 17917422168049136427 3178227 256 17676198101183414906 3459 39 17916849262503889827 38570 142 17969801859136666244 392239 28 17603859031145701426 437795 96 17900255313197059253 474144 1 17969526946659682469 6608658 132 18128532863770438287 7808743 9 18201999950063790375 > 578.08 20.82 4.67 1.61 9.37 4.62 -0.48 10.81 11.41 -4 -2.09 1.25 0.34 -2.93 > 1228.049 > 323.9 > 2 5 10 $$$$