14446336 -OEChem-03252305293D 70 73 0 1 0 0 0 0 0999 V2000 3.1161 0.2314 -2.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -2.2468 -0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 2.1517 -0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 -0.6581 1.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 1.0336 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 -1.8563 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8821 2.1061 1.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 1.7220 2.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 -0.8286 -1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 0.3663 -0.6717 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4771 -0.4783 -1.6355 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7089 -0.6597 0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4130 -1.2540 -0.7738 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8199 0.8689 0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1774 -0.7860 -3.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.1505 0.1328 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5917 -1.7715 0.7727 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9042 1.5218 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -1.3632 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 0.0830 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 -2.4598 -0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8281 -2.9976 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -3.3088 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 2.6512 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 -4.5500 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 1.8005 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 3.9942 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 -1.0574 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 2.7633 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 -0.5254 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 0.3075 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3722 0.8451 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3371 1.6446 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6587 2.8609 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 -1.7656 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 0.9572 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 -1.7017 -3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 -0.4636 -3.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 0.3071 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -1.3691 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 2.2856 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 2.0523 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 1.2020 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -1.8960 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -0.6020 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 0.5937 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 -0.5982 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5278 -3.1214 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -3.6590 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -1.3596 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -5.1225 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3453 -5.2051 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 -4.2895 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 4.6856 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 3.8974 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5624 4.3905 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 2.8557 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 3.7353 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 2.4004 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7688 -1.3865 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 0.0707 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 1.1299 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5734 -0.3042 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0012 1.4733 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9149 0.0088 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1793 1.9769 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7493 1.0117 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 2.5828 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1391 3.4529 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4091 3.5049 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 50 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 24 2 0 0 0 0 8 26 2 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > 14446336 > 1.2 > 8 16 6 13 9 2 3 5 14 11 15 4 7 1 12 10 > 31 1 -0.3 10 0.09 11 -0.04 13 0.38 14 0.28 15 -0.05 16 0.28 17 0.42 2 -0.56 20 0.28 21 0.42 22 -0.29 23 -0.28 24 0.66 25 0.14 26 0.66 27 0.06 28 0.66 29 0.06 3 -0.43 30 0.06 37 0.1 38 0.1 4 -0.68 49 0.15 5 -0.43 50 0.4 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > 12.4 > 11 1 1 acceptor 1 2 acceptor 1 34 hydrophobe 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 30 31 32 33 hydrophobe 6 12 17 19 21 22 23 rings 8 2 10 11 12 13 14 16 17 rings > 34 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 00DC6F0000000008 > 106.6857 > 55.846 > 10675989 125 18340205189830221529 10906281 52 18058180594396451921 11578080 2 18189623920132034868 12107698 1 17845658036404932718 12293681 160 18131070454850102649 12422481 6 17023171700610706445 12788726 201 17775013396513718409 13140716 1 18262516030574366762 13782708 43 13686005481195556117 13965767 371 17822277011998424470 14790565 3 18412265004693256681 14955137 171 17761799276956322330 16945 1 18269014092612347274 19319366 153 18339351982140602207 20511986 3 18129928049441937093 20715895 44 18410569600243419961 23558518 356 18199769049138500320 23559900 14 18339927130011789962 350125 39 18335700499164723254 4340502 62 18408885148603461003 5104073 3 18041553745275442259 5951187 136 18271247127549782509 9849439 229 18260550069307386381 > 646.88 12.14 4.44 1.91 19.34 1.14 -0.89 -12.5 -1.3 -1.04 1.75 -1.2 -0.07 1.13 > 1361.808 > 358 > 2 5 10 $$$$