@MOLECULE 125507 56 58 1 SMALL USER_CHARGES @ATOM 1 S1 6.5171 -4.3387 -1.3270 S 1 noname -0.0416 2 O1 8.0969 -4.5110 -1.2760 O.2 1 noname -0.1908 3 O2 6.1552 -2.9933 -2.0932 O.2 1 noname -0.1908 4 N1 5.9102 -4.2725 0.2381 N.3 1 noname 0.0886 5 C1 5.7887 -5.7377 -2.1944 C.3 1 noname 0.0605 6 C2 4.5993 -3.9975 0.1976 C.2 1 noname -0.0003 7 C3 3.6052 -5.0200 0.1289 C.2 1 noname -0.0134 8 C4 4.0955 -2.6561 0.2201 C.2 1 noname -0.0266 9 N2 2.2617 -4.7170 0.0881 N.2 1 noname -0.2637 10 C5 4.0219 -6.4190 0.1014 C.3 1 noname 0.0321 11 C6 2.6933 -2.3364 0.1776 C.2 1 noname -0.0072 12 C7 1.8014 -3.4278 0.1106 C.2 1 noname -0.0199 13 N3 2.2709 -1.0332 0.2019 N.3 1 noname 0.0120 14 C8 1.1861 -0.1653 0.1881 C.2 1 noname 0.0497 15 N4 1.7952 1.0607 0.2487 N.2 1 noname -0.2370 16 C9 -0.2726 -0.1949 0.1327 C.2 1 noname 0.0216 17 C10 1.1464 2.2618 0.2614 C.2 1 noname 0.0382 18 C11 -1.2068 -1.2753 0.0645 C.2 1 noname 0.0829 19 C12 -0.9245 1.0834 0.1477 C.2 1 noname 0.0248 20 C13 -0.2583 2.3128 0.2105 C.2 1 noname 0.0168 21 N5 -2.5660 -1.0403 0.0210 N.2 1 noname -0.2163 22 N6 -0.8032 -2.5681 0.0397 N.2 1 noname -0.2377 23 O3 -0.9282 3.4849 0.2216 O.3 1 noname -0.2688 24 C14 -3.4714 -2.0440 -0.0438 C.2 1 noname 0.0966 25 C15 -1.6810 -3.6051 -0.0250 C.2 1 noname 0.0688 26 C16 -1.1131 3.9370 -1.1117 C.3 1 noname 0.0768 27 N7 -3.0084 -3.3221 -0.0659 N.2 1 noname -0.2266 28 N8 -4.7856 -1.7856 -0.0850 N.3 1 noname -0.0771 29 C17 -1.2083 -4.9862 -0.0499 C.3 1 noname 0.0696 30 C18 -1.8723 5.2653 -1.0992 C.3 1 noname 0.0703 31 O4 -2.0572 5.7174 -2.4325 O.3 1 noname -0.3821 32 C19 -2.7618 6.9502 -2.4209 C.3 1 noname 0.0357 33 H1 6.3128 -4.3920 1.1566 H 1 noname 0.1502 34 H2 5.4130 -6.4593 -1.4689 H 1 noname 0.0440 35 H3 4.9666 -5.3894 -2.8197 H 1 noname 0.0440 36 H4 6.5454 -6.2115 -2.8197 H 1 noname 0.0440 37 H5 4.8143 -1.8384 0.2722 H 1 noname 0.0657 38 H6 4.1312 -6.7857 1.1220 H 1 noname 0.0296 39 H7 3.2699 -7.0119 -0.4192 H 1 noname 0.0296 40 H8 4.9758 -6.5038 -0.4192 H 1 noname 0.0296 41 H9 0.7234 -3.2701 0.0752 H 1 noname 0.0856 42 H10 3.1140 -0.4792 0.2505 H 1 noname 0.1358 43 H11 1.7445 3.1716 0.3118 H 1 noname 0.0868 44 H12 -2.0130 1.1239 0.1083 H 1 noname 0.0659 45 H13 -0.1108 4.1246 -1.4968 H 1 noname 0.0596 46 H14 -1.7484 3.1895 -1.5868 H 1 noname 0.0596 47 H15 -5.1122 -0.8300 -0.1005 H 1 noname 0.1273 48 H16 -5.4496 -2.5465 -0.1005 H 1 noname 0.1273 49 H17 -1.0850 -5.3465 0.9714 H 1 noname 0.0312 50 H18 -1.9356 -5.6098 -0.5699 H 1 noname 0.0312 51 H19 -0.2515 -5.0335 -0.5699 H 1 noname 0.0312 52 H20 -2.8746 5.0777 -0.7141 H 1 noname 0.0590 53 H21 -1.2370 6.0128 -0.6241 H 1 noname 0.0590 54 H22 -2.9379 7.2583 -1.3903 H 1 noname 0.0529 55 H23 -2.1715 7.7110 -2.9317 H 1 noname 0.0529 56 H24 -3.7169 6.8277 -2.9317 H 1 noname 0.0529 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 11 13 1 13 11 12 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 2 22 18 22 1 23 19 20 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 1 28 24 27 2 29 24 28 1 30 25 29 1 31 25 27 1 32 26 30 1 33 30 31 1 34 31 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 5 36 1 39 8 37 1 40 10 38 1 41 10 39 1 42 10 40 1 43 12 41 1 44 13 42 1 45 17 43 1 46 19 44 1 47 26 45 1 48 26 46 1 49 28 47 1 50 28 48 1 51 29 49 1 52 29 50 1 53 29 51 1 54 30 52 1 55 30 53 1 56 32 54 1 57 32 55 1 58 32 56 1 @SUBSTRUCTURE 1 noname 1