57231173 -OEChem-04262406423D 68 72 0 1 0 0 0 0 0999 V2000 -1.6412 2.5977 1.5702 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 2.1763 -1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 1.7301 0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 0.4522 0.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5224 1.2967 0.3816 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 -3.3357 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8138 3.3887 -1.6263 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 1.1056 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 0.0670 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 2.1280 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 0.7489 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9588 2.7602 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2831 1.7504 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 0.6534 0.3562 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3020 0.5434 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 -0.3192 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 -0.5091 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 -0.1980 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4953 -0.7364 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -1.7858 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6661 1.2187 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5516 -0.2705 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 2.0230 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 -2.8844 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 2.6194 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0004 1.1324 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 -2.0930 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9304 0.4000 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -3.8430 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 3.5774 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4702 1.5127 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -3.1561 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 -5.0647 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 -4.3740 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -5.3121 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 1.6425 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -0.5440 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -0.6136 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 2.9093 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 1.6367 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 -0.0337 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 1.2918 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 3.3491 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 3.4426 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 0.3322 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 -0.5116 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 -0.2798 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -0.6820 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8919 -1.3620 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 1.2480 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 1.7936 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2869 -0.8379 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3164 1.6453 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 -1.5409 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9623 0.3476 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0057 -3.8124 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 4.3307 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 3.0487 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3644 4.1036 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4579 0.7965 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2773 0.9447 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4837 1.9234 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 -2.4428 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2345 -5.7957 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8165 2.7842 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1280 4.1214 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 -4.5896 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -6.2517 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 5 50 1 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 6 56 1 0 0 0 0 7 25 1 0 0 0 0 7 65 1 0 0 0 0 7 66 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 22 28 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 24 29 1 0 0 0 0 24 32 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 33 2 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 57231173 > 1.2 > 1 113 116 42 47 30 53 121 24 96 162 118 133 120 128 71 9 94 106 164 45 73 158 141 46 152 33 64 140 63 157 156 102 100 31 57 99 146 117 59 32 62 104 41 87 54 34 160 107 174 23 20 83 3 61 89 70 79 29 145 165 155 161 93 68 10 130 159 176 26 148 163 84 170 173 21 44 132 167 11 131 139 153 40 75 98 80 37 43 14 149 125 51 12 112 129 27 108 19 39 7 103 168 151 13 18 35 17 143 50 138 114 67 48 166 88 137 74 69 16 175 65 90 142 101 126 2 136 97 147 135 171 4 119 122 86 52 58 134 77 78 111 55 169 109 123 95 91 127 49 110 82 154 172 115 81 92 36 144 5 60 105 28 8 150 38 22 56 66 15 72 85 25 6 76 124 > 44 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.36 15 -0.15 16 -0.3 17 0.18 19 -0.15 2 -0.57 20 -0.18 21 -0.15 22 -0.15 23 0.57 25 0.33 26 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.66 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 0.05 46 0.15 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.27 6 0.03 63 0.15 64 0.15 65 0.36 66 0.36 67 0.15 68 0.15 7 -0.99 8 0.26 > 9.2 > 14 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 25 30 31 hydrophobe 5 4 15 16 18 19 rings 5 6 20 24 27 29 rings 6 15 18 21 22 26 28 rings 6 24 29 32 33 34 35 rings 6 3 8 9 10 11 12 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0369474500000001 > 70.0367 > 71.23 > 10050765 1 18267303325644962576 10483366 6 18339345475502565143 10622 236 18042104541368442274 10864689 126 18341327800261412664 10906281 52 18269284460508270601 10940486 97 18334580186821241252 11297750 10 18055349399974879769 11524674 6 18273493464191505799 11763389 116 18342181046564370439 11796584 16 18411422808961907892 11991303 11 18334572442925868311 12522641 33 18337105654346984365 12597179 24 18271807873969034415 12643181 29 18411133615965564968 13690498 29 18262522618700095028 13911987 19 18337948979312314253 14117953 113 18200317744328191991 14725015 67 18197216069307890035 15230672 131 18335701594914789774 15320294 125 18044074797332809650 15320295 44 18191037892607926220 15439362 3 17977665313012103981 15927050 60 18270115709180170143 20511986 3 17894343381008024672 20771845 165 17971758765863240429 23516275 137 18044957683267738578 23559900 14 18342170107319773248 23569943 247 13972026865573135348 23576562 1 18114750441997536916 3383291 50 18343298172052760251 4017518 198 18341895139123291062 4058900 60 18195529186389374701 4394409 98 18337112267557929228 4409770 3 18410572929275695015 45266715 3 18200310992396256439 5085150 59 18341886381394680794 5265222 85 18335425702720103344 563151 97 18054230929913865209 58902169 19 17749681757628842900 6669772 16 18269273457413585535 70634741 139 18268997656067735872 9961470 85 18270110198315506474 > 683.64 17.91 6.32 1.39 27.75 8.84 0.1 -10.62 4.08 -12.99 1.47 0.91 -0.54 -0.14 > 1484.572 > 373.7 > 2 5 10 $$$$