54684098 -OEChem-03292406403D 34 35 0 0 0 0 0 0 0999 V2000 -0.1531 -1.3890 -1.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 2.8471 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 1.6387 0.7301 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 0.8084 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 1.0310 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1482 -0.6440 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 0.7588 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 -0.8213 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 -0.3358 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 -0.4944 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 1.8398 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 0.5120 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 -2.2689 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -1.5810 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 0.4293 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 -1.6661 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 -0.6647 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 1.4677 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 1.0977 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 0.4282 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 2.0675 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 -0.9530 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 -1.3028 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 -0.1866 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 -0.5007 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 2.3525 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -2.9254 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3282 -2.3726 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 -2.6132 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -2.3833 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 1.2134 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -2.5186 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 -0.7337 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 -1.2575 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 34 1 0 0 0 0 2 11 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 54684098 > 0.6 > 1 14 20 18 11 10 15 19 3 13 17 4 2 8 9 6 12 16 5 7 > 19 1 -0.53 10 0.03 11 0.62 12 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 26 0.37 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 5 0.14 7 -0.12 9 0.05 > 4 > 7 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 3 donor 4 4 5 6 8 hydrophobe 6 10 12 14 15 16 17 rings 6 3 7 9 10 11 12 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 034269C200000001 > 31.8008 > 35.545 > 11132069 177 17488442144784730260 11471102 22 18272931635166538977 11543360 7 16950569848359201086 11578080 2 15720214223521839781 11796584 16 17603579734250049691 12251169 10 18130787893040807095 12363563 72 17968668219530216851 12633257 1 18269850842673084267 12824470 246 17313653867727835786 12892183 10 17917998290993997467 13103583 49 18200333051638614459 13140716 1 17914309507045479528 14252887 29 18131072614886322862 14787075 74 18115870861730954008 14790565 3 17618783999771629328 15163728 17 12606850330963151192 15209294 21 16056871429598692162 15309172 13 17703496719098880590 15422964 175 18411139099837065447 16945 1 17915434204361693500 17844478 74 18271236123859562780 20261772 1 18059852900016291839 20671657 53 16660364805053122447 21029758 27 18341045238431401764 21452121 199 17604717810309808341 231179 274 10519987066896876390 23184049 59 17917990572594991615 2334 1 17552321756304060748 23382010 3 11314317182316024861 23493267 7 17973426729134025948 23559900 14 18116991088118237630 26918003 58 18262789670991970384 2748010 2 17700116713440084412 5104073 3 18056467354260829522 568465 68 18131634486945059443 5902787 121 18186237329349305521 8809292 202 18266457599085928285 > 333.13 7.75 2.31 1.37 3.73 0.4 0.21 -5.55 -3.52 1.12 -0.47 0.3 -0.27 1.49 > 699.945 > 186.6 > 2 5 10 $$$$