531641 -OEChem-04262401053D 56 56 0 0 0 0 0 0 0999 V2000 4.7550 -0.3099 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 -2.2023 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 2.2285 0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 -0.5734 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2948 0.3131 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 0.2129 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6393 -0.4191 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5251 -0.7213 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8460 0.5217 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 0.0174 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1862 -0.2054 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -0.9218 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4260 0.6931 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 -0.1826 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7387 -0.0848 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -1.1045 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9353 0.8515 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 -0.9892 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0829 -0.0499 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3910 -0.5174 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 1.3200 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4476 0.3864 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1452 1.7368 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 -1.3000 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -1.1492 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2573 0.8811 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 1.0523 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 0.7980 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 0.9240 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6687 -1.0079 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7092 -1.1314 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 -1.4263 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 -1.3191 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8454 1.0814 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7492 1.2592 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 0.6539 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 0.6850 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3007 -0.9061 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1534 -0.8158 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 -1.5599 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -1.5876 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4506 1.3282 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3326 1.3649 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 0.5044 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.4552 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7250 -0.7203 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8460 -0.7459 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 -1.7787 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -1.6994 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9938 1.4799 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8724 1.5049 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8632 0.2755 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6060 -1.5810 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9002 1.7703 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4754 0.0449 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9333 2.4825 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 21 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > 531641 > 1.4 > 1 30 69 31 76 44 24 42 75 61 51 27 91 40 43 93 85 62 63 83 70 84 64 55 19 15 56 39 66 81 52 9 67 38 36 60 65 2 50 41 89 82 90 71 49 11 87 16 21 7 37 45 34 20 46 68 80 3 92 4 47 23 12 6 17 88 86 22 74 26 32 33 59 13 54 72 79 29 73 35 53 8 77 48 78 10 57 5 28 14 58 18 25 > 14 1 -0.43 16 0.28 18 0.63 19 0.09 2 -0.57 20 -0.15 21 0.16 22 -0.15 23 0.16 3 -0.62 53 0.15 54 0.15 55 0.15 56 0.15 > 15 > 4 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 6 3 19 20 21 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00081CB900000001 > 24.1898 > 20.297 > 11061554 47 17748822991523756845 11211813 74 17988920120076366632 11315181 36 18273501178575372115 11638347 137 16298380250611046866 12522641 33 17989772189484140359 14251764 46 18410855456666722243 14251920 1 18410573976561523042 14251920 17 18412544335785064560 14344974 52 18335701676745463283 14428016 248 17988648489127437033 15061470 23 18411135819616551617 15510794 2 18186524310564228675 155225 1 18409448102788753912 15773216 30 14548474474311074268 16120349 18 18411981386459299728 16728433 110 18333452054549106597 20812841 46 18040713680580984480 21095086 128 9871751286627937159 21362267 2 18339909507165901925 21362267 313 18264202505274940139 21792934 111 17458346359770152268 232437 2 17918273148228113623 23581129 1 18409449180508923659 3092352 35 17632579331799621166 335352 9 17560798840946557555 33684 2 10665229250808398267 59520647 119 18202562908449482823 59521270 166 12967134888320774441 59521506 201 17200217452068425120 67123 10 18412263939440880299 9663363 56 16805602569923240813 > 456.61 52.08 1.43 0.62 98.3 0.24 0 17.48 3.85 -3.92 0.02 0.13 0 0.21 > 880.517 > 276.6 > 2 5 10 $$$$