70693376 -OEChem-03282406563D 68 70 0 1 0 0 0 0 0999 V2000 0.7692 0.5315 -1.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 -0.1088 2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 4.0014 -2.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5272 -1.5225 3.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 0.4904 0.5582 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 2.1957 -0.4639 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -1.5965 3.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -3.9895 -1.9605 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 2.3603 -3.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 1.7342 0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7945 2.7553 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 3.1193 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 -1.6136 1.6991 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6988 1.4138 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 -2.8609 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 3.7210 1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 4.0970 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -0.3424 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 2.0594 -1.1988 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7555 -3.2196 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 2.4803 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -2.9781 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -3.4706 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -3.8424 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 1.4130 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 2.9288 -2.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 -2.3861 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -3.4002 -2.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -2.3087 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -2.8086 -2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 0.4569 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 1.3826 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 -0.5294 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 0.3963 2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1307 -0.5596 2.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 2.1341 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 3.6677 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 2.3611 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 2.2098 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 0.1856 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -1.6196 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -3.7285 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -2.7455 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 4.5714 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 4.0762 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 2.9826 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 5.0420 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8326 4.3177 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 3.6730 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 1.0117 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3562 2.9488 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 3.4135 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 2.7134 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -4.1938 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -0.8061 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 -2.4326 3.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -4.4167 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 -1.9884 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -3.7888 -3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 -1.8547 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -2.7376 -3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 0.4679 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 2.1211 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 1.4712 -3.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 2.8296 -4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3903 -1.2724 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 0.3830 3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 -1.3933 4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 2 0 0 0 0 3 26 2 0 0 0 0 4 35 1 0 0 0 0 4 68 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 40 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 51 1 0 0 0 0 7 13 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 57 1 0 0 0 0 9 26 1 0 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 41 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 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 24 54 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 M END > 70693376 > 1.4 > 1 45 22 149 49 128 119 156 111 6 154 85 101 159 103 39 55 160 88 81 92 127 35 43 144 143 10 110 24 84 33 48 20 3 98 155 42 4 66 41 77 68 124 107 82 62 125 83 11 79 38 28 147 113 94 78 54 14 31 133 134 148 121 53 72 142 108 58 141 16 2 114 104 23 138 36 46 132 140 86 97 87 9 30 118 150 69 12 106 34 153 152 19 57 74 146 116 129 139 123 75 136 145 26 89 50 18 21 61 105 5 52 70 122 93 131 96 8 80 56 63 71 95 99 91 151 130 117 17 59 67 40 64 115 112 76 7 137 37 157 135 13 29 73 51 158 65 47 27 90 60 120 109 32 126 100 25 15 102 44 > 47 1 -0.57 10 0.36 13 0.33 14 0.57 15 0.18 18 0.57 19 0.36 2 -0.57 20 -0.18 21 0.14 23 -0.15 24 -0.3 25 -0.14 26 0.57 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 4 -0.53 40 0.37 5 -0.73 51 0.37 54 0.15 55 0.36 56 0.36 57 0.27 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.37 65 0.37 66 0.15 67 0.15 68 0.45 7 -0.99 8 0.03 9 -0.8 > 13 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 12 16 17 hydrophobe 5 8 20 22 23 24 rings 6 22 23 27 28 29 30 rings 6 25 31 32 33 34 35 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 24 > 0436B20000000001 > 67.6058 > 76.215 > 10032420 55 17605004606603533018 10815517 723 17832708250810527596 11115154 58 16691031541546598375 12156800 1 16986579008445192634 12788726 201 17554595571534822270 14020679 6 16971400937903861809 14363568 33 18198083416261533974 15274700 242 17753052976048879676 15324884 4 17836627648806578026 20600515 1 16887221262708283516 255183 313 18120933077949084280 35225 105 17773298222988397739 469060 322 17681537462095457809 563151 248 18196661898541415232 57527452 28 17977951503551039417 6287921 2 17702669822421426463 > 671.9 7.8 6.71 3.56 0.45 3.1 -0.06 -6.75 5.95 -5.48 -4.39 2.47 0.21 -0.07 > 1416.884 > 377.2 > 2 5 10 $$$$