9820874 -OEChem-05052422263D 51 53 0 0 0 0 0 0 0999 V2000 2.1148 2.5683 0.3123 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6695 2.1761 0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 1.1434 0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 0.8670 -0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 -2.3627 0.2481 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -0.7335 -0.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3009 -0.5590 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3517 -1.0987 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7778 0.3100 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8727 -1.1985 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 -0.1472 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9472 1.4147 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 1.2228 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 -0.6970 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -2.0677 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -0.0178 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 -0.3257 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 0.4520 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5211 0.0038 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 -0.1528 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6063 -1.0661 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 0.9448 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 -1.1953 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 0.4763 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 1.3458 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -0.7942 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8853 -0.5089 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6664 -1.2722 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8372 -1.8511 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6559 0.3921 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8418 0.4594 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1451 1.4341 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2293 2.3867 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 -3.2924 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 -2.8691 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.6677 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8800 0.8275 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3251 0.4066 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 0.9014 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 1.2701 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9778 -1.3312 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 -0.5539 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 -0.9667 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2594 -1.9062 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8254 -1.4637 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 1.6757 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -2.1858 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 -1.4911 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2810 0.3125 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7094 -0.1351 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6504 -1.2898 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 35 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 9820874 > 1 > 1 54 37 56 15 25 52 31 30 57 36 39 19 59 66 17 34 64 22 24 58 13 5 11 21 63 45 46 8 68 14 47 28 62 18 10 26 16 42 38 6 51 65 2 41 27 7 40 49 9 29 60 53 48 3 35 44 43 55 32 50 4 61 20 67 23 12 33 > 31 1 -0.19 10 -0.33 11 -0.09 12 0.06 13 0.6 14 -0.09 15 -0.3 16 0.72 17 0.12 18 0.27 19 0.27 2 -0.57 20 0.28 22 -0.15 23 -0.15 24 0.08 25 0.19 26 -0.15 3 -0.57 34 0.27 35 0.15 36 0.37 4 -0.36 41 0.36 46 0.15 47 0.15 48 0.15 5 0.03 6 -0.55 7 -0.9 8 0.18 > 9.6 > 12 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 5 5 10 11 14 15 rings 6 17 22 23 24 25 26 rings 6 8 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 31 > 0095DACA00000001 > 48.9067 > 60.989 > 10 15 18060418049805020456 10076449 9 11963391838733932646 10299344 5 17821729438449643106 106641 1 15410895175874149046 10674148 151 17967529091377096216 11135926 11 18335132085945103239 11315181 36 17418380190685476523 11719270 70 18201723946674883878 12838862 33 17989479706315578990 13885169 127 18335138670234890932 14251764 18 18113901563053604942 14251764 46 15502376720858656531 14428016 248 12967126134370472666 15183329 4 18113898269109068585 15247644 1 16732985331680584842 15510794 2 18130510752461740390 155225 1 12967123931627457626 15773216 30 7997428139377391664 1754911 235 10735876171354166954 19841028 212 18115021893554592514 20105231 36 12829492540737369056 21150785 3 10735876175738687726 21792934 111 18272082808723604232 22224240 67 16415479355423473334 232437 2 18260266336006286674 23559900 14 18343302591869591033 246663 6 14923944540470942966 3004659 81 18408887364870194665 3545911 37 18411425016690902261 4073 2 17969230095219698275 4214541 1 18411706500283908245 59682541 35 17918269862477639306 59755656 520 17023187162978612979 6126387 218 18342457032609118232 9663363 56 16128657449572233795 > 515.82 30.33 1.86 0.86 62.2 0.19 -0.03 -5.66 9.32 -2.56 0.12 0.99 -0.09 -0.23 > 1094.208 > 290.4 > 2 5 10 $$$$