60187512 -OEChem-04262420033D 69 73 0 1 0 0 0 0 0999 V2000 -6.0573 0.8203 -0.5513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 3.6922 1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7464 0.6045 -2.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1704 -5.8065 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 -1.5884 0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 2.3452 0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 1.4306 -1.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7938 -1.2063 0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 1.0252 -0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.6285 1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 0.7984 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 2.1162 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 -0.3056 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 1.0126 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 0.4483 -1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 1.3021 0.1440 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1635 -0.0318 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 1.9167 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 1.3934 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 -1.7203 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -2.2525 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8768 1.4933 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 3.5162 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -2.6090 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 0.9977 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 -3.6172 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 4.6120 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -3.9761 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 -4.4717 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2679 5.8088 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 0.1754 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 -1.0980 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 0.4159 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -6.2521 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 -1.9943 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4402 1.6334 2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 2.9771 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 2.0564 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 0.0419 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 1.4206 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 0.4438 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -0.5648 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 1.3793 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 1.9478 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 2.9469 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 2.4139 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 1.0567 -3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7615 -1.2928 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 1.1030 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 2.5534 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 -2.2509 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 -3.9384 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 4.2460 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 4.9078 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -4.6507 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 0.9575 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 1.8330 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 6.2080 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 6.6084 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 5.5592 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 -7.3374 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 -6.0676 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 -5.8282 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 -1.8876 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -3.0417 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -1.7871 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 1.8233 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3717 1.5528 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5273 2.5025 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 56 1 0 0 0 0 2 23 2 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 8 48 1 0 0 0 0 9 25 1 0 0 0 0 9 31 1 0 0 0 0 9 57 1 0 0 0 0 10 33 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 60187512 > 1 > 1 14 54 9 33 71 31 46 70 76 59 68 64 72 26 65 16 49 58 32 57 24 75 62 73 66 61 20 23 3 69 63 19 45 74 53 55 25 29 47 42 56 27 8 21 39 50 28 37 44 11 12 10 18 35 4 52 15 30 17 51 41 48 34 38 22 67 60 13 36 6 40 5 43 2 7 > 38 1 -0.68 10 -0.41 11 0.18 12 0.3 13 -0.18 16 0.48 17 -0.33 18 0.3 19 0.3 2 -0.57 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.69 26 -0.15 27 0.06 28 -0.15 29 0.08 3 -0.57 31 0.06 32 -0.04 33 0.11 34 0.28 35 0.18 36 0.18 4 -0.36 48 0.27 5 -0.02 51 0.15 52 0.15 55 0.15 56 0.4 57 0.37 6 -0.66 7 -0.66 8 0.03 9 -0.49 > 8.6 > 15 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 8 cation 1 8 donor 1 9 donor 5 5 10 31 32 33 rings 5 8 13 17 20 21 rings 6 20 21 24 26 28 29 rings 6 6 11 12 13 16 17 rings 6 7 11 14 15 18 19 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396637800000001 > 91.7886 > 76.299 > 10074138 170 18413112753532527985 10622 236 17823974748241261630 11049842 53 17976853933064099572 11093857 5 18411427220215665414 11135609 149 17187545682940785935 11136131 41 17831024529620964873 12128747 34 18059288752452770996 12202916 173 18202555199166581469 12422481 6 17317054537223924644 12788726 201 18119268369772157260 14705955 166 17988067895158752928 14725015 67 18272362045553368553 14790565 3 18051693239521737130 14844126 61 18335420226874048467 14866123 147 18336263543940520595 15264996 55 16616178401067469280 15320294 125 18113612353242064990 15361156 5 18201720669999387476 15439362 3 17255111247518627549 15927050 60 17909551662671341357 15968369 153 18273218612023126567 17818456 19 18335990830343120412 19301679 30 17830736817566393267 21703447 108 17690847082618752540 21859007 373 17823679894241224756 22223350 30 18196096766702267057 23559900 14 18339073904013634788 283562 15 18269833126123294625 3383291 50 18409450271937357171 3633792 109 18191009128705841365 3882209 13 17262412507549476806 3886686 26 18337110060398373818 4073 2 18411976963122753778 4144715 1 18341894096132059784 463206 1 17613722939296256922 6058803 2 17970084424555697732 6201320 77 16084483641866433907 6679774 75 17608687965903322042 6697151 62 17766837613224091727 70251023 43 17469044823042016123 79837 15 18338528434449786691 9961470 85 18338228259518811434 9981440 41 18264779757627926993 > 686.61 13.45 7.77 1.57 26.22 5.43 0.43 0.94 -4.58 -13.84 -4.3 1.47 -1 0.46 > 1482.775 > 376.1 > 2 5 10 $$$$