53340536 -OEChem-05132405183D 66 70 0 1 0 0 0 0 0999 V2000 1.2062 -0.8458 1.6916 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 2.8966 -1.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 1.0502 -1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 0.1377 0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 1.2730 -0.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 -0.7452 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1124 1.1794 -0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6907 1.6765 0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 -0.2078 -0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -2.3342 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -0.9210 -0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7866 -0.5467 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 1.0275 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -0.0227 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 1.9827 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 0.0369 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -3.3796 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 -2.4991 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -2.6328 -2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2575 1.8328 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 0.2414 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 0.2750 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 1.1022 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -0.5467 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3048 0.9580 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 -0.1261 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5744 0.6702 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8237 -0.4960 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5291 1.6278 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1865 -0.5650 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9247 0.6797 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4406 -1.7354 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5836 1.1745 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4171 0.0952 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5227 -0.5629 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7956 -1.7501 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 -0.2153 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 1.5940 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 0.3983 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 -0.9698 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 0.7876 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 2.5938 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 2.6679 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 -0.0326 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 -0.8020 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -3.3566 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 -4.3923 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 -3.2567 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 -1.7732 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -3.4974 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -2.3830 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -3.6255 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -2.6092 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -1.8994 -3.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 -1.3361 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 1.9055 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2915 -1.3682 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8981 2.6664 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 2.4682 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 -1.4049 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4869 1.6025 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8842 -2.6633 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5481 1.6727 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2518 -0.2391 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5734 -0.6043 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2880 -2.7006 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 55 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 56 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 8 58 1 0 0 0 0 9 23 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 34 1 0 0 0 0 30 60 1 0 0 0 0 31 35 1 0 0 0 0 31 61 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 53340536 > 1.2 > 1 14 48 58 60 39 59 49 30 71 62 28 68 47 42 73 9 65 8 33 19 52 11 27 15 53 67 70 41 40 20 69 12 26 37 50 63 29 7 5 44 16 66 13 57 31 56 22 38 23 51 6 32 54 35 3 61 21 36 2 72 24 25 18 45 64 43 46 17 34 4 10 55 > 43 1 -0.57 11 0.36 12 0.57 13 0.3 14 0.3 15 0.3 16 0.3 2 -0.57 20 0.71 21 0.71 22 -0.24 23 0.1 24 -0.15 25 -0.15 27 -0.15 28 0.23 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 -0.66 5 -0.66 55 0.37 56 0.27 57 0.15 58 0.27 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.03 8 0.03 9 -0.57 > 9.2 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 8 9 23 cation 4 10 17 18 19 hydrophobe 5 7 22 24 25 26 rings 5 8 9 23 27 28 rings 6 25 26 29 30 33 34 rings 6 27 28 31 32 35 36 rings 6 4 5 13 14 15 16 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 44 > 032DE97800000001 > 90.2427 > 71.246 > 10 15 18409729565038564866 10029044 110 14476662145171926650 10165383 225 17989487428851419154 10674148 151 12535624964544048614 11115154 58 13542463181268865706 11135926 11 18341885290974109327 11146851 88 18409450306508098304 11211813 89 9079116661442062862 11408170 108 14996557348603902360 11455722 242 18262798592119800171 12202916 173 18040438797508687659 12539745 222 14273723024880083620 13165053 68 18040154045498914922 13811026 1 18260271849889687642 13947947 73 14056721266495798126 14118638 360 16702028517639278601 14150022 121 18201159854476965961 14294032 229 17845926433069798542 14675019 173 10159692495411977811 15274700 208 17131542955168342603 15320295 40 15502373435345864821 15347591 1 18194683653599727745 15840311 113 15719680935203401204 16992787 43 16630528427504513794 18608769 82 18343021108297826839 19302320 297 18341049709629663004 19304144 158 18338513024213241205 20105231 36 15554449604572277853 20156587 128 12319467602270361672 20501277 279 18202285805753623409 20554085 129 17632003188323890370 21130935 74 18191022309706926938 21792934 111 11242252987599347686 21895431 317 16660631930918677010 22149856 69 18129680599348833969 232437 2 18040714762838630528 23576562 1 9870878270406562193 24771293 8 18334020458610152389 25269216 80 14764048096182204541 2851757 15 18335701611972930570 3178227 256 18202282515439545704 335507 130 18343303695797395157 3418910 222 18343590611549338512 4149490 64 18200879474458264374 4325135 7 18186522107635817317 437795 51 17489871522796608623 5028188 123 11095871688293414968 5381727 24 18410570683303061906 54076057 127 17346324760462305478 5758199 1 17775286053732256318 59682541 35 18413388752378183817 6081469 158 14345791656535380382 6394761 36 8646771088624567273 67123 10 18260266360673570024 9663363 56 18186519909461803401 > 693.37 33.3 2.56 1.45 0.45 1.43 -0.2 -8.52 14.78 1.07 -1.28 -1.35 0.53 1.3 > 1514.613 > 373.8 > 2 5 10 $$$$