2969 -OEChem-09232115533D 32 31 0 0 0 0 0 0 0999 V2000 -5.7761 0.7175 -0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 -1.3327 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 0.4378 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -0.3082 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 -0.4366 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 0.5697 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 0.3656 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -0.2360 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 -0.5555 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 0.6600 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 0.2331 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 -0.1148 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 1.0179 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 1.1675 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 -1.0120 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 -0.9170 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -1.0335 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 -1.1451 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 1.2165 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 1.2301 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 1.0670 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 0.9628 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 -0.8567 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1743 -0.9264 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 -1.2693 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -1.1378 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 1.3305 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 1.2642 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 0.9362 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6629 -0.4445 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 0.8005 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6227 0.2221 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 32 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 M END > 2969 > 0.8 > 1 158 20 152 87 63 177 3 83 164 6 8 74 137 115 31 11 174 4 131 163 150 86 69 149 24 7 109 52 96 29 160 103 148 43 170 112 36 32 126 34 101 154 122 13 85 151 173 25 104 64 110 82 140 23 162 156 44 67 98 159 106 30 80 38 12 107 79 37 172 10 169 28 145 141 46 166 97 123 5 2 176 61 133 51 146 71 18 84 116 89 17 168 114 147 111 60 142 105 27 56 119 155 48 108 161 93 130 91 139 19 47 41 22 157 134 9 76 39 143 95 57 21 40 165 99 125 88 58 128 171 153 90 14 75 54 33 118 35 135 72 15 167 49 77 117 121 129 100 59 102 26 68 42 53 138 70 16 45 81 120 62 132 55 124 92 65 175 78 66 73 113 127 144 50 94 136 > 5 1 -0.65 10 0.06 12 0.66 2 -0.57 32 0.5 > 8 > 4 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 3 1 2 12 anion > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000B9900000001 > -0.0637 > 20.356 > 11287383 113 18341895220853587664 12091667 2 17458345234567503465 12815109 37 18410575080637169452 13533116 47 16878213183454479416 14123238 8 17675924291958169806 1420 363 17989210352010851454 14251718 22 18407760343818300842 14251732 16 18340767156357113400 17834072 33 18409731798252812380 17834076 25 10231754487727602580 187816 3 16008750203639724073 20645477 70 18200597978359813678 20767249 213 13045949006020834198 23402539 116 18334853922540339829 23521765 1 18341894086544410500 42788 4 18410575085079881764 4463277 17 18411981364731242656 57483677 66 18410571777855187858 8209 1 18410855456165588388 > 235.22 16.85 0.9 0.6 6.77 0.1 0 0.4 0.3 -0.57 0 0.09 -0.01 0.05 > 423.456 > 151.4 > 2 5 10 $$$$