22759077 -OEChem-03282404033D 35 34 0 1 0 0 0 0 0999 V2000 -0.7858 -1.5500 -1.5196 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -2.3401 0.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 0.0900 0.2773 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4757 0.6864 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 0.8676 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 -0.0448 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 0.1378 1.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 0.5522 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 -1.3827 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 2.3698 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 0.2886 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 0.4707 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 -0.1455 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.6904 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 1.7320 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 0.7851 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.0076 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 -1.1075 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -0.2132 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -0.5141 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 1.1499 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 1.6096 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 2.8616 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 2.8675 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 2.5574 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 -0.7798 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2235 0.7872 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 0.4336 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 -0.5447 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 0.7577 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.1554 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -1.2052 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 0.3198 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 -0.0802 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -2.4964 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 35 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > 22759077 > 0.6 > 1 141 100 81 53 90 120 95 142 66 88 29 118 115 128 99 47 127 123 31 76 55 105 73 52 132 138 72 111 78 57 56 135 125 23 43 110 89 13 51 103 74 61 107 112 131 133 83 46 48 10 108 75 96 139 60 49 77 91 87 97 101 116 129 50 113 65 44 114 137 18 124 54 68 85 32 16 64 14 140 38 45 134 36 42 71 28 130 27 63 119 121 4 79 106 80 136 19 109 6 15 94 41 58 2 117 39 102 5 33 20 98 82 30 8 126 92 3 40 104 26 122 35 17 34 9 22 93 7 86 11 25 12 84 37 69 62 24 59 21 67 70 > 5 1 -0.65 2 -0.57 3 0.06 35 0.5 9 0.66 > 5 > 7 1 1 acceptor 1 2 acceptor 1 7 hydrophobe 3 1 2 9 anion 3 5 10 11 hydrophobe 3 8 12 13 hydrophobe 5 3 4 5 6 8 hydrophobe > 13 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 015B46A500000001 > 28.1316 > 35.631 > 10922049 32 18336550404605032817 12138202 97 17917983984347144964 12716758 59 18341323457384708064 12932764 1 18336560416406109792 13024252 1 17167578319344652089 13380535 76 18411696565186159310 13538477 17 18113619031731184710 14993402 34 18261107478552717573 15669948 3 18335986471130416092 15775835 57 18341327799448957504 15852999 172 18131349670473425182 16945 1 18408887351789808593 18186145 218 17631735958761852032 187816 3 17418086616190008297 20201158 50 17132112459563012492 20279233 1 17275107254117463158 20645476 183 18187094965809953718 20645477 56 18411697695052715104 20653085 51 18338522928112094905 20871998 184 18271249438099983431 21028194 46 18271526399002606372 21524375 3 18042119852161752669 23380061 50 17916853716822637264 23402539 116 18340753888997661333 23557571 272 18198065987569232712 305870 269 18046340834271574809 3248919 1 16878222082299700864 3250762 1 16983466334398300105 366044 4 18335696114119204169 5706482 22 18337383855656372715 69090 78 18131340921266197447 74978 22 18335423504113449276 81539 233 18044370531305088709 > 255.8 5.88 1.8 1.28 5.32 0.3 -0.04 -1.47 0.14 -1.5 0.19 0.26 0.17 -0.22 > 479.926 > 160.8 > 2 5 10 $$$$