71231478 -OEChem-04262400423D 78 79 0 1 0 0 0 0 0999 V2000 5.2930 -2.1885 2.6865 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 0.9934 2.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 -0.2275 -2.7714 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7275 0.0347 -1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 -0.3149 -0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 4.2334 -1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 -0.1829 -3.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -1.6582 0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 1.1833 2.6453 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6959 0.6770 1.7346 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6690 -0.8263 1.3159 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7119 -1.9959 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 1.4572 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 2.8001 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 2.6377 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3123 -0.9944 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 2.9651 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -1.2739 -2.0349 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1760 2.8593 -0.8676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2316 0.2579 3.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -1.7525 2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 2.0325 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 -3.2378 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 -2.5273 -1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -0.6366 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 0.5002 -2.0258 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6934 3.4733 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 -0.2543 -2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 -0.0248 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 0.3168 -1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 -0.7502 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 -1.3101 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -1.5245 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 -2.1325 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -2.6087 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 2.1345 3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6762 1.2889 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -1.1318 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 1.4855 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 0.6322 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 3.6115 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 2.9520 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 1.5872 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 2.3375 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 3.9989 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 -1.9944 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 2.6677 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -0.7076 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 0.0882 4.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 0.7117 4.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 -2.8029 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 -1.6360 3.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -1.5700 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 2.3445 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 2.3429 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 -2.9983 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 -3.8251 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 -3.8974 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6395 -3.0237 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4028 -1.7232 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 -3.2506 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 -1.3267 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 0.2866 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 0.0724 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 4.5459 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 3.2750 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 3.2352 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 0.7844 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 0.1257 -3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 4.3638 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -0.4686 -2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 0.4446 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 1.2586 -2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 -0.9278 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 -1.3308 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0522 -2.0260 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -3.6647 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6166 -2.5076 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 10 1 0 0 0 0 2 68 1 0 0 0 0 3 18 1 0 0 0 0 3 69 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 19 1 0 0 0 0 6 70 1 0 0 0 0 7 28 2 0 0 0 0 8 32 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 28 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 74 1 0 0 0 0 32 33 2 0 0 0 0 33 75 1 0 0 0 0 34 35 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 M END > 71231478 > 0.8 > 1 22 13 36 16 63 60 86 26 64 42 79 69 10 81 75 40 87 43 28 55 85 80 5 9 24 78 90 51 21 59 58 91 31 3 56 23 25 82 19 54 50 83 88 62 29 35 68 76 48 73 4 33 89 27 2 67 71 84 20 6 70 44 77 7 37 46 66 53 57 47 15 74 65 61 34 30 49 45 39 17 8 41 72 12 18 52 32 14 11 38 > 29 1 -0.08 10 0.28 11 0.06 12 0.06 16 0.45 18 0.28 19 0.28 2 -0.68 25 0.06 26 0.42 28 0.66 29 -0.28 3 -0.68 30 0.14 31 -0.1 32 0.18 33 -0.11 34 0.2 35 0.18 4 -0.43 5 -0.57 6 -0.68 68 0.4 69 0.4 7 -0.57 70 0.4 74 0.15 75 0.15 8 -0.57 > 4.8 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 12 23 24 hydrophobe 5 1 8 32 33 34 rings > 35 > 6 > 1 > 1 > 0 > 0 > 1 > 4 > 043EE7F600000001 > 86.5799 > 60.901 > 10674148 151 15864346896362103757 11285246 1 16154259499851026132 11456790 92 18411703171837124169 12156800 1 17472929041061424457 12166972 35 18336532910934801919 12422481 6 17203322313024653946 12633257 1 18200328687998950389 14028597 1 17771053089217839240 14040221 310 16661492776073653510 14068700 675 18341034272846963386 14117953 113 17485121555756858557 14251757 17 15502095241439474226 14705955 166 16845290488881862050 14950920 106 18263379125737494211 15001296 14 17129322006653155601 15297060 5 15982614851197528453 19315092 285 18123456448317990239 19734167 9 16844465837864745576 20764821 26 16343432820388359809 208703 8 18336565849244652130 21033648 29 16272214072070638358 2132832 1 17846210124707822085 21344244 78 17201908448134754647 21458453 9 17060325345622992698 23559900 14 16588295120550777687 244849 19 17458341982876925165 24941158 1 17823417291403273356 3459 110 15410599402772013802 437795 70 14273749451196644539 4394409 98 18339633435589358751 46194498 28 14998003343638058576 469060 322 18338786802819112050 484985 159 18047451354143584798 5895379 119 16843916172155805244 6823239 73 15357979005291267220 > 683.94 13.03 4.13 3.75 10.78 2.88 0.8 -14 4.7 2.55 0.43 -2.3 -0.11 -4.4 > 1368.694 > 406.2 > 2 5 10 $$$$