51743378 -OEChem-04262408383D 76 78 0 1 0 0 0 0 0999 V2000 -0.8171 -0.8499 2.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 3.2329 0.5527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 0.8947 0.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -1.9166 0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 1.0501 0.5334 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 -2.7009 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 -1.9156 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 -4.0394 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5018 -1.7572 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3504 -3.8774 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 -3.1031 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.3166 0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7161 -1.0498 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 1.7390 -0.9077 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4564 2.0757 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 2.6363 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -1.0220 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 1.8533 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 1.2610 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 2.2107 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -0.9201 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -1.7830 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8606 3.1799 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 3.2658 -2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 1.6996 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 -1.5792 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 -2.4423 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 -2.3403 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -0.1112 -2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7468 2.7872 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 2.7821 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -3.0458 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 2.6326 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 1.4695 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 -2.9099 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6147 -2.4460 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 -0.9287 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -4.5470 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 -4.6923 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4775 -1.2643 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 -1.1029 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -3.3634 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 -4.8670 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0362 -2.9467 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4192 -3.6988 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 -1.9717 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -0.3160 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 0.7161 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 3.6829 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 2.6175 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 1.5670 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 1.1649 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 2.1005 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 0.4331 2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 2.1707 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 1.2034 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -1.8949 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4610 3.1981 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 4.1965 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 3.9968 -2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 3.2977 -3.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 3.5811 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 -1.5043 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 -3.0330 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 -0.5582 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 0.9263 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 -0.0802 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1636 1.7850 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5791 3.4909 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 2.7941 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 3.5813 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -4.0218 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1557 -2.4611 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 -3.1983 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 3.2898 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8031 0.9417 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 46 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 47 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 25 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 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 22 27 2 0 0 0 0 22 57 1 0 0 0 0 23 30 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 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 31 2 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 33 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 34 2 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 51743378 > 1.2 > 1 12 37 22 30 38 10 16 14 6 3 35 29 45 25 33 36 44 32 23 42 27 18 11 7 13 20 8 43 5 41 15 40 17 9 24 34 28 2 21 4 26 19 39 31 > 30 1 -0.57 12 0.5 13 0.57 14 0.06 15 0.57 17 -0.14 19 0.48 2 -0.57 21 -0.14 22 -0.15 25 -0.04 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.28 31 -0.15 32 0.14 33 -0.15 34 -0.01 4 -0.73 46 0.37 5 -0.66 57 0.15 6 0.3 63 0.15 64 0.15 71 0.15 75 0.15 76 0.15 > 14.2 > 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 donor 5 14 16 18 20 23 hydrophobe 5 3 25 31 33 34 rings 6 17 21 22 26 27 28 rings 6 6 7 8 9 10 11 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03158A9200000001 > 66.4583 > 50.747 > 1100329 8 18267303131874808888 11513181 2 18200881771964639335 11578080 2 18338812164516839088 13140716 1 18336832991862235339 13149001 5 18194672684205891316 13911987 19 17539979789578997798 140371 6 17972042710535420283 14790565 3 18124602981442927641 16112460 7 18343308042251824217 19319366 153 17606129376733699147 20028762 73 17984981497520913633 20642791 13 18338795744656191937 20691752 17 17821446846058879088 20764821 26 18409161086940033338 23559900 14 18341046299414664674 3178227 256 18050017592887060569 3380486 145 18337969959610189009 460360 51 18335712649643093249 469060 322 16877663474689922269 59755656 215 18338517573115902502 70251023 43 18408886231020473450 > 672.13 10.64 5.78 1.87 1.62 1.24 -0.85 1.41 1.55 4.62 -0.77 0.71 -0.77 -1.49 > 1392.248 > 382.3 > 2 5 10 $$$$