70479947 -OEChem-03282411103D 48 48 0 1 0 0 0 0 0999 V2000 2.0900 -1.6688 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -0.9341 -1.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5163 1.6332 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9220 1.8646 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 0.2246 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -1.2116 0.1829 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5989 0.8698 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 2.3214 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 -2.1944 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 3.0092 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 -3.6137 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 -1.3870 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 4.4592 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 -0.6200 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 -1.8667 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -0.8122 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -0.3327 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -1.5793 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 -0.5113 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 0.3364 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 0.5878 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2804 1.4258 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 0.8476 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 0.2345 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 -1.1952 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 0.8384 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.3112 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 2.3499 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 2.8916 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 -2.2091 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 -1.8874 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 2.4553 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 2.9715 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -3.6499 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -4.2797 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -4.0070 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2645 5.0524 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9519 4.8987 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 4.5336 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -0.2438 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 -2.4825 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 0.2665 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -1.9682 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 1.3008 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1894 -0.1856 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 1.1142 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9176 -0.3648 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0771 2.1750 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 19 2 0 0 0 0 3 22 1 0 0 0 0 3 48 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 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 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 70479947 > 1 > 1 58 103 77 104 196 181 99 67 131 115 32 154 157 70 163 17 179 162 34 137 89 174 156 16 189 66 21 168 75 111 149 129 49 172 61 177 14 45 64 133 81 108 65 186 6 126 100 50 135 95 92 173 195 63 188 125 102 109 146 107 176 93 83 25 140 97 106 132 182 121 40 80 151 52 164 159 72 85 79 54 42 88 143 90 165 124 44 134 155 153 18 98 74 136 192 178 33 3 20 150 91 158 48 112 187 180 13 122 36 24 171 56 71 51 141 193 41 87 7 43 166 152 86 120 5 68 138 31 55 84 57 184 113 105 15 19 94 190 26 114 30 53 78 139 167 147 148 28 62 76 11 119 142 96 27 116 185 175 60 110 144 145 46 127 118 191 29 169 117 197 170 47 37 12 130 35 69 38 73 123 10 194 160 82 183 101 9 22 161 128 4 2 39 8 59 23 > 20 1 -0.36 12 0.08 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.42 2 -0.57 20 0.06 21 0.06 22 0.66 3 -0.65 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 48 0.5 6 0.28 > 11 > 9 1 1 acceptor 1 11 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 5 7 8 10 hydrophobe 6 12 14 15 16 17 18 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0433704B00000001 > 44.0199 > 45.73 > 10066227 49 10087633798522145525 10554248 39 17987223448832197807 12596602 18 18334298626851695067 12616971 3 18340194198729504959 12633257 1 15286193047198492220 12788726 201 17417821612275806408 13955234 65 17750224816697809562 14251764 75 18337954601339744948 15081414 286 18113897165434836572 15131766 46 18338226167732289701 15183329 4 17275102804426096449 15188451 53 11314300672461868965 15342168 16 18335135440672692078 15439362 3 18339082705345109998 15475509 8 14764360327303540539 155225 6 18116157860289945644 15840311 113 18335141947759376229 1768 23 17559698169419546137 20642791 239 17845655987731984736 21298829 104 18338234989748310692 21307412 95 13542191631645142693 21344244 181 12391507607562904741 21401589 2 17531802592801882648 21585482 111 18260546680289241589 21637258 2 9727641587430725356 22079108 93 17676209044285370331 23522609 53 17845667971318773633 23559900 14 18337104575851971618 270888 7 18264488554550472196 2748736 6 18192704769036272852 2838139 119 18261663835926583380 3004659 81 17774718645951558518 3014063 24 9439413414671628428 3472631 163 18343586273784401900 393628 194 17974289026041041892 397830 11 18113912576014611643 5104073 3 17894624898623153010 5718773 13 10303548190517500236 57724786 102 18410854339389734534 633830 44 18336819814750330595 > 429.27 17.51 4.11 1.17 14.04 2.37 0.04 20.64 0.84 -9.98 0.42 0.88 -0.14 -2.12 > 855.163 > 254.5 > 2 5 10 $$$$