70484170 -OEChem-04252401273D 51 52 0 1 0 0 0 0 0999 V2000 -3.3426 -0.4668 -0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 1.7895 2.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -2.8724 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -1.5643 2.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -1.7616 -1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 0.5998 0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 0.0484 -2.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 4.1038 0.6868 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 2.7874 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 2.8600 0.0052 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7613 -0.4615 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 1.5308 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -0.6096 0.7797 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6588 0.3818 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -0.6105 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 1.7163 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -0.5330 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 1.2958 -2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 -0.2959 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1964 0.7100 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2212 -1.7909 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 0.0313 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 -1.7859 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -1.7723 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.2185 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -2.1117 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 3.6526 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1296 2.8502 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 2.8287 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.6955 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 0.2207 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0305 -1.5560 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.6350 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 1.9023 -3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3926 -0.2826 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9305 0.6345 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9474 -1.1097 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2667 0.9105 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 1.6247 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 0.5241 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2952 -1.9367 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 -1.8520 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 -2.6359 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -0.3840 -3.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 0.7231 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 4.1856 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 4.8997 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 -2.4820 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2715 -3.0795 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 -3.6306 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -0.8327 3.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 50 1 0 0 0 0 4 25 1 0 0 0 0 4 51 1 0 0 0 0 5 24 2 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 10 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 23 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 26 49 1 0 0 0 0 M END > 70484170 > 1 > 1 24 84 99 45 101 58 74 40 6 98 72 61 96 82 9 64 54 13 69 78 76 28 100 33 79 103 66 15 19 30 57 65 2 43 85 75 106 21 39 89 62 7 95 92 3 29 53 18 23 68 36 88 41 25 56 71 17 97 26 104 87 50 16 93 73 105 63 77 91 51 49 70 27 37 83 102 32 94 60 52 48 67 44 59 46 108 22 20 86 80 11 38 107 5 14 55 31 47 35 10 42 81 90 8 12 4 34 > 32 1 -0.56 10 0.33 11 0.28 12 -0.18 13 0.36 15 0.28 16 0.57 17 -0.15 18 -0.3 2 -0.57 22 -0.15 23 -0.15 24 0.66 25 0.08 26 -0.15 3 -0.65 33 0.37 34 0.15 4 -0.53 44 0.27 45 0.15 46 0.36 47 0.36 48 0.15 49 0.15 5 -0.57 50 0.5 51 0.45 6 -0.73 7 0.03 8 -0.99 9 0.18 > 9 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 3 5 24 anion 4 11 19 20 21 hydrophobe 5 7 12 14 17 18 rings 6 14 17 22 23 25 26 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 18 > 043380CA00000001 > 51.5674 > 71.196 > 11578080 2 17749658594575452932 12422481 6 17985000202045667457 12553582 1 18196399024519106008 12788726 201 18337680723933327448 13004483 165 18262778697946615552 13583140 156 18044666536087869419 13782708 43 18041287660184820651 14341114 328 12967119514950124007 16752209 62 18338528429912141640 17349148 13 18131078142804683803 192875 21 18335990765755035022 20369508 70 18338515347568540501 20600515 1 18272644666710359992 20626108 58 18130502024322998093 20905425 154 17766289669300411278 21756936 100 13397188051670582954 23559900 14 18342748437444969014 2637199 183 10809621472405740904 3052486 1 18194409891825507672 3380486 77 18410856555371300363 345986 75 17970330556045426274 34934 24 18268999854842909228 460360 51 18188775084186490427 484985 159 16088652594716220234 6442390 28 8214131963092882201 7495541 125 18261397810269041707 8509985 295 18408318899993863167 8988823 20 14836124321577102441 > 490.78 9.59 3.34 1.92 12.62 2.38 0.27 -5.25 0.8 -1.3 -0.78 -1.44 -0.03 -1.02 > 1030.266 > 278.3 > 2 5 10 $$$$