496803 -OEChem-10171908323D 48 49 0 1 0 0 0 0 0999 V2000 -1.3359 -1.4746 -1.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 -1.6064 2.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 1.1243 -0.2265 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.6810 0.0342 -0.1538 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9812 -1.3384 -0.2563 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6170 0.4243 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -1.4700 0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4819 2.3493 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 1.9542 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 1.0911 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -0.2336 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 -2.4710 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -0.3097 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 0.8913 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5784 0.5880 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 1.3438 2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 0.2020 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -0.0236 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 -1.0753 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 0.0923 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 0.0125 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 0.0869 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -2.3609 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 3.1792 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 2.6544 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 2.3579 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5832 2.3318 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 1.2007 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 1.9615 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -2.4594 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 -3.4483 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 -2.4041 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2897 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 -2.3400 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 1.7229 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 -2.5066 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 -0.2140 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 1.4711 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 0.5558 2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 2.2234 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 1.6168 2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 0.9922 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -0.7096 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 0.9156 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -0.3465 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -1.9899 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 -1.3384 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0105 -0.7091 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 34 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 3 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 M END > 496803 > 0.8 > 3 80 114 63 79 172 41 99 170 131 17 129 175 152 37 169 9 6 88 90 157 89 107 126 45 93 50 24 128 95 174 113 173 97 108 53 125 176 165 171 47 112 83 162 130 77 117 168 141 139 52 121 140 65 39 166 75 146 159 38 116 32 16 178 5 164 177 70 106 2 35 100 40 13 69 110 151 161 22 18 91 36 60 29 61 111 87 73 96 98 14 84 56 143 86 48 92 147 119 82 155 71 163 123 72 138 78 68 67 167 23 133 31 145 94 101 154 76 30 103 55 122 28 160 102 12 156 142 120 46 144 4 81 15 137 115 25 49 124 150 109 153 42 104 20 148 132 10 118 27 7 149 43 105 21 54 64 44 62 57 58 136 85 134 1 19 8 74 158 34 51 66 33 11 26 59 135 127 > 14 1 -0.68 10 0.41 11 -0.28 13 -0.29 14 0.14 2 -0.68 3 -0.81 33 0.15 34 0.4 36 0.4 4 0.27 5 0.28 7 0.42 8 0.27 > 5.2 > 10 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 cation 5 13 14 15 17 18 hydrophobe 5 3 4 6 8 9 rings 6 3 4 5 7 10 11 rings > 19 > 0 > 4 > 0 > 1 > 0 > 1 > 1 > 000794A300000003 > 33.8475 > 50.825 > 10498660 4 18260257573086313596 10730089 88 18272654519486838060 107951 10 17968671427317340674 11137873 295 17632587054044836706 11640471 11 17167853158391363312 12173636 292 17749102318203967811 12186901 62 18408888438384853551 12363563 72 17060347292927155212 12788726 201 17024031656053313179 12824470 246 13398331508696927557 14123260 362 17022906761189591052 14251764 30 18046080516484009195 14251764 38 17316212612418803980 15163728 17 17680701519905558685 15183329 4 16515407357686922390 15342168 16 16298383526700532429 15534591 1 17749391446849212771 15880784 105 13038906587074693374 16752209 62 18114453569420099266 16945 1 18338214038949672409 17870717 6 18271536316456522750 18186145 218 18201709639869626433 18915476 22 17058351820703410680 19784866 240 14908176443404942788 19868273 293 18335412465493454817 200 152 15698278902255118716 20325693 3 18260556622952771591 20645476 183 17894630335871946145 20645477 70 17203600519541937980 20671657 53 16917348126059152152 20693207 138 17987806357398506942 20871999 31 18334579061481072500 21069387 34 16200426962235595980 21524375 3 18045200671057962785 21756936 100 16660656145828518776 21864079 5 17749106729362675932 22182313 1 18058436763562679816 22620623 9 18342448296798755423 23114952 82 17986949850688955144 23198884 109 17676497146486211646 23366157 5 17317025962848761171 23526113 38 17488442213314511137 23557571 272 18196922486290150024 23559900 14 18271798034853093216 23596394 208 17917429878349006024 27216 239 11602821341115744294 2748010 2 17761460958392780169 474 4 16515959290046682480 4921388 177 18041011664794763458 5161694 15 18059850662654724700 5283173 99 18271805667215985800 6049 1 18130223877756174552 7615 1 17023723711182373168 9709674 26 17916851530172852996 > 374.29 9.01 2.22 1.94 11.68 0.22 -0.44 0.48 5.82 -2.3 -0.07 1.05 -0.16 1.84 > 752.963 > 221.8 > 2 5 10 $$$$