71123190 -OEChem-03282410363D 45 45 0 0 0 0 0 0 0999 V2000 -0.3755 0.0910 1.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 0.1160 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 0.6752 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7789 1.9070 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 -0.6255 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 -1.8042 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -2.0574 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 2.1023 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 3.1821 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -1.9720 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -2.2104 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 -2.4312 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -1.0042 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 0.0892 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -0.9898 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4152 1.2115 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 0.1180 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 1.1968 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 2.4057 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 0.8441 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 0.5873 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 1.7337 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 -0.8199 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 -0.5460 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -2.7089 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -1.6133 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 3.0451 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7553 1.3095 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 2.1319 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 4.0357 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 3.0645 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 3.4210 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -1.7095 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -2.5242 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 -3.0560 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -2.9652 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 -1.5356 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -3.1099 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -1.8404 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 2.0480 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 2.8561 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 2.1202 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 3.1766 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 0.9324 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7801 -0.7219 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 44 1 0 0 0 0 2 17 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 2 3 0 0 0 7 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 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 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 71123190 > 0.8 > 23 120 2 25 163 24 157 21 12 154 149 127 86 83 3 129 41 123 138 89 53 8 161 160 165 146 5 58 155 68 38 159 156 29 71 99 101 74 82 17 20 142 10 152 93 115 54 45 167 1 110 60 98 50 11 148 43 114 97 52 6 51 140 84 70 40 61 117 119 164 31 81 63 158 91 36 26 125 137 16 130 108 69 30 42 169 9 131 27 141 77 153 35 113 46 166 88 144 80 7 66 107 76 96 87 143 13 33 147 94 4 18 139 124 19 150 64 136 162 73 75 65 22 118 44 49 37 55 135 122 15 48 145 168 132 109 134 133 104 79 78 92 62 112 126 72 151 32 28 57 116 100 14 34 67 111 56 121 90 128 47 103 59 105 95 106 85 39 102 > 19 1 -0.53 10 -0.29 11 0.28 12 0.14 13 -0.14 14 0.08 15 -0.15 16 -0.14 17 0.08 18 -0.15 19 0.14 2 -0.53 33 0.15 39 0.15 40 0.15 44 0.45 45 0.45 6 0.14 7 -0.28 > 6 > 6 1 1 donor 1 12 hydrophobe 1 2 donor 3 4 8 9 hydrophobe 5 3 4 5 6 7 hydrophobe 6 13 14 15 16 17 18 rings > 19 > 0 > 0 > 0 > 1 > 0 > 1 > 97 > 043D40F600000017 > 33.716 > 30.451 > 10498660 4 18340208617240211460 11370993 70 18268707397629664656 11725454 13 17458891691640864487 12596602 18 13552059670909645109 12633257 1 18113888339397913986 12892183 10 11242554227345654319 13583140 156 17894913992740107651 14250199 8 18272099240403152782 14251764 30 7925371661761506512 14251764 38 18337111280047461372 14251764 75 18339096950602644384 14468879 13 18189057658252699312 14848178 96 18335420175244867356 14931854 50 18272374191393418396 17959699 21 18341049623233879533 17980427 23 18055606487789920290 18335252 114 17833545696487141957 192875 21 18272367551679277450 19930381 70 18339077223938854629 20449540 30 18200603595564801651 20621476 13 18410857681133305732 21033648 29 16660641800463378655 212916 134 15864066551331160351 21860390 5 18272095942289932198 21864079 5 18341055107754155243 22749437 52 18339645658697063396 23227448 37 18413392008121513431 23559900 14 17773311236439254638 3117164 225 7853310781740774551 345986 75 16956176086747003714 4028521 119 18270687605217620278 474 4 18408884014399915466 495365 180 16516236315537917099 5048184 11 18338523040134802388 5262128 65 17559136305839428070 543358 83 18269277859190502608 6328613 192 18189903192445319628 9981440 41 18338230600280840898 > 379.27 9.64 3.42 1.19 0.01 0.91 0.21 7.05 -3.01 2.88 0.2 -0.4 -0.23 -0.6 > 761.101 > 225.3 > 2 5 10 $$$$