22136911 -OEChem-04262408383D 60 59 0 1 0 0 0 0 0999 V2000 0.2519 2.0794 2.0424 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1267 0.1419 3.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2192 2.6586 -1.4149 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3580 3.7436 -0.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 0.0345 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 0.7033 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -1.4491 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 0.0690 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5615 0.7178 -0.0245 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5982 -2.4678 -0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2651 1.2055 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 -2.6035 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 0.8307 2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 1.4658 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 1.5919 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 -3.8180 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 1.2493 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 -3.1223 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 1.3956 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 -0.0989 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -3.2489 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 2.7262 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0152 -0.0108 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -3.7938 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 0.2037 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 1.7460 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 -1.8574 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 -1.4450 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 -0.4565 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -0.3822 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 -0.3081 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -2.1334 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 0.5604 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 2.2133 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 -1.7453 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 -3.3822 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 1.9765 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 2.0843 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 1.1804 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 2.6215 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 1.6257 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -3.7310 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -4.5844 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 -4.1705 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 1.6691 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 1.9575 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -4.1150 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 -2.4875 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4563 0.7446 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0633 0.9366 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 -0.5253 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 -0.7989 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -3.9137 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -2.2682 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3396 0.3728 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4609 -1.0002 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 0.6537 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 -4.7883 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 -3.1338 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 -3.8748 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 22 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 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M CHG 2 1 -1 3 -1 M END > 22136911 > 1.2 > 3 30 40 32 58 147 111 29 43 98 149 34 94 78 80 28 133 67 104 38 135 48 144 89 113 109 140 85 60 61 121 10 50 96 35 56 129 102 120 116 81 146 90 145 26 53 122 114 71 107 99 87 124 126 137 11 7 70 51 101 42 95 63 115 44 118 13 132 72 68 14 108 142 128 106 62 86 57 92 76 138 139 55 110 49 12 74 5 66 25 123 6 100 119 73 84 1 75 8 141 59 17 83 47 136 97 21 134 143 103 91 16 117 31 65 9 20 105 46 52 69 23 54 130 41 127 2 112 45 39 77 79 131 88 15 82 33 22 24 93 37 18 125 64 36 27 19 4 148 > 8 1 -0.9 13 0.91 19 -0.11 2 -0.9 22 0.91 3 -0.9 4 -0.9 5 -0.11 > 15 > 10 1 1 acceptor 1 15 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 23 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 3 1 2 13 anion 3 3 4 22 anion > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0151C84F00000003 > 56.3578 > 50.86 > 10165383 225 18341624681169996617 11578080 2 16161650365162306792 11833330 49 17903630027497765777 12788726 201 18045216304422285334 12954195 1 18411982489859576959 14022347 108 17686883317705395963 14251740 79 18341057418631605662 14251751 93 18335142015724186423 14713325 29 18187939412135742315 14955137 171 17684661209364988155 15439362 3 18047471123698453780 16752209 62 18338515373839822698 167882 2 18046071458655762310 20642791 178 17907568139288907789 20832881 197 17771920581831846666 21285901 2 17841720908551717583 21756936 100 17095248038102756444 23419403 2 17393932415659238250 23526113 38 17560226059006206008 23536364 44 18131636694289399751 23559900 14 17693943295221310264 266924 78 17693406363810763289 298252 57 18260551099667468752 3027735 51 18269849738761435622 38695281 34 18192153689606956477 5283173 99 18341048631566322412 59755656 520 18200612322758830145 > 470.43 10.47 5 1.88 12.8 2.32 -1.41 -2.91 7.94 -8.76 1.26 0.45 -0.78 0.71 > 891.506 > 289.4 > 2 5 10 $$$$