53377425 -OEChem-03282408313D 57 60 0 0 0 0 0 0 0999 V2000 2.7913 -3.6394 -0.5267 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 1.7128 -0.7168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 0.4077 -0.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 3.0826 -2.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 2.5076 2.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -0.4646 0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 -1.2541 -0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -1.4710 -0.2832 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -2.7101 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1799 -1.6710 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 -1.9934 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 -0.7086 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 -2.4779 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 0.1214 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -1.6499 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2350 0.7069 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 -0.3594 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7161 0.6969 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -2.1203 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 2.0295 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -3.4522 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 -1.9445 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 -0.0575 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 0.9334 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 -2.3832 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 1.2560 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 1.5473 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9143 2.4835 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 2.1922 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 2.8060 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 4.0303 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 1.8430 3.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -3.6188 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 -2.9630 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9616 -2.0429 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 -1.4030 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 -3.4765 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 1.1224 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 0.2875 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1972 -0.0974 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8739 0.5058 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 2.8480 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3942 2.0288 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1985 2.2493 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 -4.3120 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3715 -1.8129 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 -3.1046 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 -2.8805 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 0.7468 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 1.2981 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 3.5244 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 4.4071 -2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 4.8917 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 3.5607 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 2.2135 4.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 2.0925 3.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 0.7618 3.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 53377425 > 1 > 2 18 27 72 93 39 68 59 56 32 24 25 69 98 49 45 103 40 79 22 47 51 20 15 65 37 104 62 46 85 97 26 76 14 38 96 92 42 95 53 33 10 88 31 91 28 102 80 70 50 36 63 21 55 81 52 105 78 23 9 60 99 87 57 74 100 64 8 73 106 61 16 48 94 86 58 43 1 13 29 17 75 3 30 82 84 34 67 11 12 77 41 54 6 71 35 90 83 44 7 66 101 4 89 19 5 > 38 1 -0.08 10 0.3 11 -0.14 12 0.12 13 -0.15 14 -0.15 15 0.05 16 0.57 17 -0.15 18 0.06 19 0.17 2 -0.57 21 -0.11 22 0.44 23 0.54 24 0.09 25 0.3 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.57 30 -0.15 31 0.28 32 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 45 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.48 7 -0.57 8 -0.42 9 0.14 > 8.6 > 9 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 7 19 21 22 rings 5 6 9 10 11 12 rings 6 11 12 13 14 15 17 rings 6 24 26 27 28 29 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032E799100000002 > 120.0524 > 45.759 > 10074138 170 15591844750605416667 10483366 6 18116737243177989084 11456790 92 18266464200898861107 11595378 159 16081640098521366597 12156800 1 16910639881322262148 12769317 202 18342453733768708331 12925494 130 18410012139954191001 13402501 40 18336263457470761111 13617811 41 17044006660168891919 13965767 371 18123720258156925072 150020 26 18340772657798964482 151778 21 17975987771040536180 15475509 84 17682668532995823114 16112460 7 18053957156440880769 20642791 178 18116442620730910556 21033648 29 18200017581642178504 21133410 127 17899970831801445821 21133410 52 15166553584999718855 22122407 14 17846508002581316211 23559900 14 18409728474196083987 24893992 56 18260831467423396827 3298306 158 18271243932421356187 338550 245 18336549438042173647 350125 39 18409172142233378047 4144715 1 18335998514335622771 469060 322 18045517330886641014 508706 21 18041545976243697069 5265222 85 17762906867887183956 550186 83 17603851308873819340 5776283 40 17541403653154127068 6086070 43 17560796667244816979 7808743 9 17330838431485578904 > 623.97 13.23 4.89 1.77 20.02 0.36 -1.69 0.48 0.29 -2.53 0.99 -1.55 2.34 1.9 > 1343.295 > 348.9 > 2 5 10 $$$$