59755720 -OEChem-04272400033D 50 49 0 1 0 0 0 0 0999 V2000 -2.6196 -3.1330 -1.5395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 -0.1444 2.5935 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5761 0.2737 0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 1.7777 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 3.0831 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 2.0135 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 2.8521 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 -2.2496 -0.7406 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8373 2.5919 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -2.3294 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -2.2963 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -1.3479 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 4.1420 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -2.6706 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 0.4251 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 1.9243 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -1.8891 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -1.3818 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 -1.2182 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -0.1545 1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -0.2685 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 1.0465 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 1.3554 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 3.8077 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 3.5251 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 2.6940 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 1.0728 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 2.1176 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 2.4366 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -1.2378 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 -2.1823 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 -3.3503 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 3.6785 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -3.3144 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -2.3203 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.7083 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 -0.3560 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 4.8894 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 3.9534 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 4.5637 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 -3.6633 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 0.0041 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 0.1683 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -0.9052 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 2.4866 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -1.7208 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -2.2061 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -0.8507 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 0.4410 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 -3.0262 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 50 1 0 0 0 0 2 21 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 16 2 0 0 0 0 9 33 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 45 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 M CHG 1 2 -1 M END > 59755720 > 1.4 > 1 117 27 118 21 22 29 28 81 13 50 89 61 93 123 98 40 73 23 85 70 62 15 108 120 135 95 41 132 125 48 76 9 83 45 11 19 112 104 30 12 54 6 44 46 131 58 80 96 60 134 84 71 38 31 42 128 25 107 102 57 115 77 103 121 109 55 24 75 124 114 91 35 14 18 97 110 20 4 92 88 33 65 7 51 105 47 100 119 56 130 66 101 116 39 133 63 49 106 79 78 127 122 64 94 69 99 67 2 8 87 82 74 37 3 5 32 36 113 126 129 10 52 26 43 111 17 86 59 68 90 16 72 53 34 > 23 1 -0.68 10 0.14 11 0.14 14 -0.29 15 0.28 16 -0.29 17 -0.29 18 -0.29 19 -0.11 2 -0.9 20 -0.29 21 0.91 3 -0.9 33 0.15 41 0.15 44 0.15 45 0.15 46 0.15 49 0.15 50 0.4 6 0.14 8 0.42 9 -0.29 > 13 > 8 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 21 anion 4 11 12 17 19 hydrophobe 5 4 5 6 7 9 hydrophobe > 21 > 0 > 1 > 3 > 0 > 0 > 1 > 1 > 038FCCC800000001 > 11.9075 > 40.652 > 12100795 323 18341891857878481088 14251764 3 17834953075169835482 16120349 306 17763477504919318880 19734167 9 18058708265968389600 238 59 17548686392478042151 3187 122 18338521962235460475 35225 105 17389371628837759110 3524813 1 17984154664144200338 5282274 181 18341897381043127300 > 414.56 6.62 5.13 2.18 3.68 3.1 0.84 0.78 3.51 -0.56 -3.07 0.55 -0.58 -0.15 > 781.862 > 254.9 > 2 5 10 $$$$