@MOLECULE 125320 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8801 -0.4007 4.9857 S 1 noname -0.0323 2 O1 0.3876 0.5332 4.7642 O.2 1 noname -0.1968 3 O2 -1.1427 -0.5770 6.5439 O.2 1 noname -0.1968 4 C1 -0.5875 -1.9490 4.2714 C.2 1 noname 0.0138 5 C2 -2.3221 0.3525 4.2156 C.3 1 noname 0.0505 6 C3 0.5787 -2.1204 3.4567 C.2 1 noname 0.0159 7 C4 -1.5207 -3.0063 4.5187 C.2 1 noname 0.0159 8 C5 0.8228 -3.4039 2.8741 C.2 1 noname -0.0235 9 C6 -1.2732 -4.2813 3.9267 C.2 1 noname -0.0235 10 C7 -0.0988 -4.4799 3.1137 C.2 1 noname -0.0063 11 C8 0.2188 -5.8023 2.5150 C.3 1 noname 0.1057 12 O3 -0.7263 -6.1527 1.5019 O.3 1 noname -0.3835 13 C9 0.4042 -6.8640 3.5360 C.2 1 noname -0.0247 14 C10 1.6869 -7.0129 4.1017 C.2 1 noname 0.0183 15 C11 -0.6652 -7.6592 4.0289 C.2 1 noname -0.0008 16 N1 1.8514 -7.8989 5.1151 N.2 1 noname -0.2466 17 C12 -0.4929 -8.6064 5.0685 C.2 1 noname 0.0066 18 C13 0.8393 -8.6932 5.6037 C.2 1 noname 0.0554 19 C14 -1.6271 -9.3813 5.4940 C.2 1 noname 0.0642 20 N2 1.1815 -9.6117 6.5553 N.3 1 noname 0.0115 21 N3 -2.8814 -8.8059 5.5389 N.2 1 noname -0.2500 22 C15 -1.5719 -10.7273 5.9360 C.2 1 noname 0.0374 23 C16 2.2593 -10.4444 6.5305 C.2 1 noname -0.0101 24 C17 -4.0107 -9.3820 6.0611 C.2 1 noname 0.0550 25 N4 -0.6192 -11.6636 5.9420 N.2 1 noname -0.2203 26 C18 -2.7127 -11.2824 6.5204 C.2 1 noname 0.1148 27 C19 2.4782 -11.3589 7.6071 C.2 1 noname 0.0076 28 C20 3.1734 -10.4560 5.4251 C.2 1 noname -0.0266 29 N5 -3.9020 -10.6316 6.5896 N.2 1 noname -0.2291 30 C21 -5.2894 -8.6775 6.0504 C.3 1 noname 0.0663 31 C22 -1.1408 -12.7283 6.5830 C.2 1 noname -0.0476 32 N6 -2.4174 -12.5094 6.9525 N.3 1 noname 0.0020 33 N7 3.5772 -12.2012 7.5375 N.2 1 noname -0.2277 34 C23 4.3013 -11.3211 5.3679 C.2 1 noname 0.0027 35 C24 4.4629 -12.1950 6.4712 C.2 1 noname 0.0326 36 O4 5.5103 -13.0467 6.4845 O.3 1 noname -0.2487 37 C25 6.6205 -12.4218 7.1117 C.3 1 noname 0.0440 38 H1 -3.0029 0.7082 4.9890 H 1 noname 0.0430 39 H2 -2.0063 1.1917 3.5957 H 1 noname 0.0430 40 H3 -2.8304 -0.3860 3.5957 H 1 noname 0.0430 41 H4 1.2656 -1.2919 3.2838 H 1 noname 0.0639 42 H5 -2.3992 -2.8443 5.1433 H 1 noname 0.0639 43 H6 1.7043 -3.5609 2.2523 H 1 noname 0.0627 44 H7 -1.9760 -5.0974 4.0943 H 1 noname 0.0627 45 H8 1.1662 -5.7234 1.9817 H 1 noname 0.0704 46 H9 -0.7866 -7.1086 1.4373 H 1 noname 0.2114 47 H10 2.5500 -6.4439 3.7562 H 1 noname 0.0843 48 H11 -1.6566 -7.5378 3.5924 H 1 noname 0.0635 49 H12 0.5753 -9.6825 7.3601 H 1 noname 0.1358 50 H13 1.8151 -11.4132 8.4705 H 1 noname 0.0857 51 H14 3.0030 -9.7761 4.5903 H 1 noname 0.0641 52 H15 -5.6141 -8.4985 7.0754 H 1 noname 0.0312 53 H16 -5.1748 -7.7244 5.5340 H 1 noname 0.0312 54 H17 -6.0338 -9.2834 5.5340 H 1 noname 0.0312 55 H18 -0.5973 -13.6527 6.7784 H 1 noname 0.1013 56 H19 -3.0295 -13.1382 7.4526 H 1 noname 0.1552 57 H20 4.9987 -11.3149 4.5302 H 1 noname 0.0667 58 H21 6.5090 -12.4846 8.1942 H 1 noname 0.0535 59 H22 7.5389 -12.9262 6.8112 H 1 noname 0.0535 60 H23 6.6659 -11.3751 6.8112 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 1 27 22 26 2 28 23 27 2 29 23 28 1 30 24 29 2 31 24 30 1 32 25 31 2 33 26 32 1 34 26 29 1 35 27 33 1 36 28 34 2 37 31 32 1 38 33 35 2 39 34 35 1 40 35 36 1 41 36 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 11 45 1 50 12 46 1 51 14 47 1 52 15 48 1 53 20 49 1 54 27 50 1 55 28 51 1 56 30 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 32 56 1 61 34 57 1 62 37 58 1 63 37 59 1 64 37 60 1 @SUBSTRUCTURE 1 noname 1