56926175 -OEChem-04192423223D 74 76 0 1 0 0 0 0 0999 V2000 3.9459 -1.0363 -1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 3.5803 -1.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -2.7505 -1.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 1.2030 -1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 1.7188 -0.7734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 2.0994 0.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 0.2184 0.3557 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -2.0303 0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 2.8366 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1817 4.1645 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 2.8790 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 -0.8920 -0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9864 5.2364 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 1.2475 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2466 -1.5065 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 2.2329 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -2.4058 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -3.2723 -1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -2.9291 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 0.0858 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 -1.9621 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 1.1900 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -3.1080 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 6.5475 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 -0.6996 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 1.1882 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 -1.9719 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -4.1121 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 -1.8660 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 0.3256 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4638 -0.9779 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 -3.9953 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1706 -2.8741 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9211 1.0727 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6398 -0.2309 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8684 0.7944 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 2.6679 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 4.0451 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 4.5100 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 1.9875 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 -0.5040 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 5.4070 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 4.9094 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 2.0455 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 0.9218 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -1.6211 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4685 -2.5266 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 3.2186 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 2.1411 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -1.3659 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 -2.3830 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 -3.0164 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -4.3267 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 -3.9196 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 -2.9999 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 0.2542 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 0.4029 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -0.1928 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 -1.3866 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 6.4248 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 7.3065 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 6.9225 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 0.3867 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 0.7334 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 1.7579 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -4.9930 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -1.0084 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 0.5517 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 -1.7725 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -4.7770 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -2.7805 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0993 1.8707 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3773 -0.4470 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7841 1.3761 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 40 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 7 56 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 12 41 1 0 0 0 0 13 24 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 25 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 23 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 2 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 30 68 1 0 0 0 0 31 35 2 0 0 0 0 31 69 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 M END > 56926175 > 1 > 3 38 31 36 34 28 1 35 23 29 11 21 30 4 2 9 20 22 13 26 37 17 24 27 32 14 33 18 12 7 15 6 8 16 10 5 19 25 > 44 1 -0.36 11 0.57 12 0.36 14 0.27 15 0.14 16 0.36 18 0.14 19 0.3 2 -0.57 20 0.28 21 0.57 22 0.57 23 -0.14 25 -0.14 26 0.3 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.57 40 0.36 5 -0.9 56 0.37 59 0.37 6 -0.66 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.73 9 0.33 > 6.6 > 11 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 6 23 27 28 29 32 33 rings 6 25 30 31 34 35 36 rings > 36 > 2 > 0 > 0 > 0 > 0 > 1 > 18 > 03649FDF00000003 > 87.943 > 55.828 > 10675989 125 18339928237364720856 11093857 5 17541954521395523280 12677640 9 18053666867627392969 12857493 111 18266732481726501613 13560911 43 17895195438189986878 14004853 49 17907280393576355168 14395042 24 18195525888086347257 14725015 67 18263074436204020866 14784336 7 17845371214911467201 15001296 14 18340207500422029473 15183329 4 18343027675165321673 15264996 151 18116148879317098226 15274700 259 17823121351967877213 15400415 2 17907016531944305901 15439362 3 18337388361509810321 15927050 60 17981609573893544070 16067689 134 17911545120197605737 21639891 77 17900248707198954941 24771293 8 18059285487919086075 3680242 22 18410296878267731219 4058900 60 17977110381240365548 469060 322 18124887750348162499 5265222 85 17616266113595763332 563151 97 17835796774514245101 > 697.46 16.52 7.44 1.43 33.51 9.56 -0.21 -3.77 -3.12 -15.92 -0.91 -0.66 -0.76 -2.23 > 1438.794 > 394.9 > 2 5 10 $$$$