70628250 -OEChem-04252409403D 69 69 0 1 0 0 0 0 0999 V2000 -2.3904 -4.0593 -0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -4.0654 2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 -1.6270 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 1.8417 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 2.0975 1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 3.8054 0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 -1.8675 -0.1725 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0941 -2.4492 0.5818 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4480 -2.7725 0.2916 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6682 -2.8172 1.9633 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1914 -2.9310 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -1.8306 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 -1.5122 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -1.7908 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -0.8435 0.3217 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6566 0.0873 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2681 -1.3200 -2.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 1.0621 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 -0.7226 -2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 0.9099 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 -0.0453 -2.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 1.1136 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 2.7187 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 2.1509 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 3.5509 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 1.5938 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 4.4368 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 2.6596 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6634 2.6260 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -0.8526 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 -3.3724 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 -2.3376 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 -2.0702 2.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 -3.8669 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 -2.0940 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 -2.8395 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 -1.2550 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 -0.5568 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 -2.7400 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 -4.5845 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -4.2680 3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -0.2258 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9689 -2.0774 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 1.7361 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5505 0.5087 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 -1.4366 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -0.0618 -3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 -1.2845 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 1.6356 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8398 0.2703 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 1.4675 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 0.1726 -3.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 -2.1497 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 1.6095 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 0.7947 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 2.1250 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 3.3768 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 2.9887 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 2.5734 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 4.1988 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 1.2118 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 0.7832 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 3.8446 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 5.0817 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 5.0842 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 2.0127 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 2.0210 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 3.2687 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 2.7691 2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 10 1 0 0 0 0 2 41 1 0 0 0 0 3 15 1 0 0 0 0 3 53 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 29 1 0 0 0 0 5 69 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 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 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 26 29 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > 70628250 > 1.4 > 1 111 34 72 60 32 79 35 44 141 157 153 65 127 128 78 126 89 91 46 132 5 45 138 76 6 145 124 43 84 3 56 55 51 17 97 115 14 57 107 80 48 159 9 11 67 83 99 113 62 85 29 40 116 129 122 31 70 156 150 102 93 110 38 90 30 143 95 16 137 114 10 88 66 119 61 7 105 86 2 52 19 82 155 154 130 96 160 148 94 134 21 37 125 151 133 12 104 131 161 49 25 152 39 92 71 41 63 139 18 87 112 144 28 100 109 117 158 22 146 162 68 24 120 135 4 106 15 58 147 74 64 98 103 142 26 149 75 108 59 33 42 54 118 77 121 140 123 27 136 101 13 53 8 69 23 36 47 81 73 50 20 > 28 1 -0.68 10 0.28 12 0.14 13 -0.29 14 -0.29 15 0.42 17 -0.29 18 0.28 2 -0.68 21 -0.29 22 0.14 23 0.28 26 0.06 29 0.66 3 -0.68 38 0.15 39 0.15 4 -0.56 40 0.4 41 0.4 43 0.15 5 -0.65 52 0.15 53 0.4 6 -0.57 69 0.5 8 0.14 9 0.28 > 14 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 16 19 20 hydrophobe 3 25 27 28 hydrophobe 3 5 6 29 anion 4 21 22 24 26 hydrophobe 5 7 8 9 10 11 rings > 29 > 4 > 1 > 2 > 0 > 0 > 1 > 1 > 0435B39A00000001 > 55.8524 > 71.108 > 10064457 181 18261406511102838548 1100329 8 18264487300324446434 12156800 1 16756987648944787924 15264996 19 18193866879774919237 17974551 9 18198361721605400365 19319366 153 18119524332564229069 20600515 1 18337101273253605788 20764821 26 18338514269621790728 23558518 356 18267019651122620717 35225 105 18126875822105690909 445580 8 17696460798322414445 469060 322 16878233072677899935 70251023 43 17914606400390846094 > 561.59 7.46 6.11 2.7 5.13 2.84 -0.64 1.34 -1.51 -3.23 4.23 -1.37 -0.25 1.3 > 1103.135 > 337.5 > 2 5 10 $$$$