11537064 -OEChem-04232415313D 55 55 0 1 0 0 0 0 0999 V2000 0.6715 4.0742 0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1131 -0.3550 2.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6255 -1.5393 0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 2.6953 0.7837 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6441 3.1041 1.3876 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2433 2.2780 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 3.1064 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 2.2063 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 1.8406 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 1.1090 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 1.0031 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 1.0433 -2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 -0.2611 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9939 0.0608 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8012 -4.0558 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 -1.4346 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 -3.7311 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 -2.9209 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 0.3689 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 -2.5594 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -3.2763 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 -2.1412 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0319 -0.6152 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 2.2375 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 2.9706 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 2.9705 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 1.3014 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 3.9168 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 3.3651 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 3.1148 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 1.5904 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 0.2011 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 1.2661 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 0.7412 -3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 2.0366 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 -0.1330 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 -0.4417 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9811 0.0585 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -0.9566 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 -4.2879 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -4.9629 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 -1.3566 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 -3.5619 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 -4.6047 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 -2.0007 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -2.7134 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 1.3643 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 0.3607 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 -2.6476 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 -3.4981 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -4.1789 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 -1.9197 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 -2.4138 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -1.2293 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6927 -0.9963 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 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 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 11537064 > 1.4 > 1 163 86 139 161 153 111 166 150 73 23 35 145 36 78 65 81 165 74 110 13 22 8 63 58 70 68 99 48 67 11 4 132 87 124 98 29 52 148 104 143 106 102 82 114 41 28 19 3 164 59 115 16 108 44 15 66 133 6 56 47 64 5 154 149 138 160 126 121 25 51 129 34 152 46 130 61 97 17 39 50 123 167 101 162 156 69 79 159 122 94 75 125 136 40 127 91 158 18 96 144 103 88 95 147 83 157 31 77 113 131 71 60 53 85 2 27 155 24 151 42 137 116 14 134 10 89 100 117 57 141 93 109 146 135 30 76 92 84 118 55 37 43 72 90 38 120 49 107 32 112 12 20 62 142 105 140 7 54 128 33 26 119 45 9 21 80 > 27 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.28 16 -0.29 17 0.14 19 0.06 2 -0.65 20 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.05 42 0.15 49 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 10 12 14 19 hydrophobe 5 15 17 18 20 21 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 00B00AA800000001 > 9.4285 > 35.58 > 12100795 323 17760642964227209444 12788726 201 17186701837693074813 13402501 40 18335139821275589654 14114211 80 18122930851705132982 14251757 17 18187363190522223874 14904385 45 17977386027893629899 19930381 70 18411419471081092706 20429585 67 18336832983240814523 20621476 13 18339929341440036114 20764821 26 18266728268119977774 21315759 227 18118391853083792518 345986 75 17632574920493785288 3737641 26 18340489967251433484 445580 102 18194680371738675542 463206 1 17619624679890543176 5047190 48 17614283694341444380 6422251 121 18338513037097564471 86090 222 18260831539836506139 9795274 37 17975966575614333126 > 455.72 10.71 6.03 1.66 8.64 1.28 -0.3 3.85 -0.16 -5.86 1.8 1.9 -0.57 2.5 > 868.213 > 279 > 2 5 10 $$$$