11427553 -OEChem-04192420263D 45 48 0 0 0 0 0 0 0999 V2000 -4.7330 -1.5810 1.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9755 0.0672 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3770 2.4156 -0.9136 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5578 -1.2981 -0.8184 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 -1.6413 -0.7823 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 0.9285 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4261 0.1651 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 2.3644 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8738 1.6185 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 -0.8590 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -1.0048 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -0.2182 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 -1.9289 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 -1.2813 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -0.3567 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 -2.0673 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 0.4506 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 -0.5764 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 -0.0542 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -1.4252 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 -0.4990 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 1.7328 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 0.6560 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7093 2.4620 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 1.9307 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7223 0.5046 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3188 0.9243 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7595 -0.4006 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8773 -0.3042 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 2.8271 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 2.9518 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9680 1.6615 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5192 2.0472 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6752 3.3837 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 0.5014 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 -2.5452 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 0.2604 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -2.7921 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 -2.3543 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 0.4371 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 2.1633 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 -1.9627 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9687 0.2420 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6745 3.4556 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8408 2.5179 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 42 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 11427553 > 0.8 > 1 11 9 8 7 3 6 2 4 12 10 5 13 > 36 1 -0.57 10 0.54 11 0.09 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 18 0.24 19 -0.15 2 -0.66 20 -0.18 21 -0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.9 34 0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.3 40 0.15 41 0.15 42 0.27 43 0.15 44 0.15 45 0.15 5 -0.71 6 0.3 7 0.3 8 0.27 9 0.27 > 5.2 > 9 1 1 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 5 4 5 17 18 19 rings 6 11 12 13 14 15 16 rings 6 17 19 22 23 24 25 rings 6 2 3 6 7 8 9 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 00AE5EE100000001 > 60.3973 > 45.763 > 10 15 18260831530945650778 10066227 112 18413669114705209113 10554248 39 17560807589320407382 10763959 59 18410013256313839564 10835480 77 18413389830172148058 11393246 34 9511452321950319481 11991303 11 17346589807563571383 125118 31 18333735736722302036 12633257 1 15430040980285761030 12778500 126 17967801727516820640 12838862 33 17703217508672754672 13257819 101 18339920425145757615 13402501 40 18410007728121399453 13668630 136 9799421018470825512 13690498 29 17273117219723788063 13878862 14 18058996342557974428 13911987 19 17775564222328025511 14028597 1 15647325312852780752 14251764 18 14345799369832660682 14251764 30 7925908175415091469 14556957 393 16773807990943873865 14598715 104 18339911697435030488 14739800 52 18041266665619318953 14767858 380 16702583818034366731 14931854 50 17704083914923734456 14933364 13 18409451388095623107 15183329 4 17989490718775230368 16079462 125 18410289220446063178 18222031 100 13398632762346163434 18643901 69 11815895661583209761 19377110 9 15285632188250591576 19427546 20 17987794262644618543 20157964 124 18202568363162481550 20281389 69 18334294249335787195 20511986 3 17917139607247371186 21033648 29 18337663213541423168 21150785 3 17704069625166477327 21307412 95 11311475980864019009 21424621 283 18113336397007926451 21859007 373 18334854966243922804 23559900 14 17417525925621623666 23569914 2 17761723603600999116 2838139 119 18337945693466498197 2916195 48 18408322211155412843 300161 21 18201719587525541010 328310 630 18059868263531067393 4073 2 18189057654691403122 44249763 50 18271229629763431692 465052 167 11314021375587238386 504579 68 16343988005014529164 504843 32 17703506692288093823 5104073 3 17676482817821379747 5385378 56 16950275175169874378 5718773 13 9150301239654949349 59682541 35 18113911434123198249 6898599 12 17845367932986896982 > 488.69 21.55 2.54 1.05 5.41 0.97 0.09 14.33 -0.88 -0.65 -0.35 -0.81 0.01 2.62 > 1070.305 > 265.4 > 2 5 10 $$$$