70484169 -OEChem-04252406093D 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 > 70484169 > 1 > 1 29 41 111 120 33 64 136 147 72 141 25 21 98 31 37 52 134 118 94 106 7 83 12 127 32 16 69 88 10 56 2 148 135 34 104 137 43 138 92 51 109 89 3 84 132 78 140 85 58 144 139 11 99 18 53 15 87 75 90 24 142 27 77 95 121 113 114 149 66 68 28 124 35 20 63 48 116 125 129 86 47 80 40 145 133 74 23 131 54 49 91 115 26 4 57 119 22 46 103 50 108 67 36 102 112 44 70 45 110 105 76 128 81 73 39 123 14 59 30 79 19 82 143 107 97 71 13 61 8 6 146 100 5 62 65 101 96 126 38 17 122 130 60 55 117 42 9 93 > 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 > 1 > 1 > 0 > 0 > 0 > 1 > 18 > 043380C900000001 > 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 $$$$