@MOLECULE 90376256 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8843 -3.4215 2.2780 O.3 1 noname -0.3870 2 O2 4.3016 -0.3858 -5.0237 O.2 1 noname -0.2773 3 N1 -2.5359 -1.9881 1.5083 N.3 1 noname -0.3134 4 N2 3.5239 -0.3709 -2.9088 N.3 1 noname -0.1417 5 C1 -3.8449 -1.5630 1.1133 C.3 1 noname 0.0256 6 C2 -1.5825 -1.5204 0.4919 C.3 1 noname -0.0006 7 C3 -4.9159 -1.9948 2.1299 C.3 1 noname 0.0915 8 C4 -0.2104 -1.9670 0.9553 C.3 1 noname 0.0124 9 C5 0.7593 -1.5208 -0.0382 C.2 1 noname -0.0569 10 C6 -6.2625 -1.5631 1.7114 C.2 1 noname -0.0419 11 C7 1.3766 -0.2628 0.0577 C.2 1 noname -0.0557 12 C8 1.1030 -2.4187 -1.0498 C.2 1 noname -0.0557 13 C9 -7.3706 -1.8657 2.5340 C.2 1 noname -0.0487 14 C10 -6.4964 -0.8503 0.5001 C.2 1 noname -0.0487 15 C11 2.7046 -0.7689 -1.9060 C.2 1 noname -0.0289 16 C12 2.3276 0.1392 -0.9002 C.2 1 noname -0.0373 17 C13 2.1597 -2.0893 -1.8739 C.2 1 noname -0.0373 18 C14 -8.6658 -1.4656 2.1364 C.2 1 noname -0.0583 19 C15 -7.7641 -0.4555 0.1081 C.2 1 noname -0.0583 20 C16 -8.8520 -0.7646 0.9287 C.2 1 noname -0.0610 21 C17 3.4216 -0.7827 -4.2228 C.2 1 noname 0.1270 22 C18 2.3547 -1.6037 -4.8388 C.3 1 noname 0.0098 23 H1 -4.0911 -2.0254 0.1419 H 1 noname 0.0458 24 H2 -3.8736 -0.4583 1.0224 H 1 noname 0.0458 25 H3 -1.8269 -1.9809 -0.4769 H 1 noname 0.0431 26 H4 -1.6158 -0.4275 0.3920 H 1 noname 0.0431 27 H5 -4.6834 -1.5287 3.0966 H 1 noname 0.0665 28 H6 -0.1733 -3.0562 1.0551 H 1 noname 0.0329 29 H7 0.0409 -1.5203 1.9162 H 1 noname 0.0329 30 H8 -2.3336 -1.5073 2.3926 H 1 noname 0.1223 31 H9 1.1562 0.3644 0.8293 H 1 noname 0.0626 32 H10 0.6221 -3.3208 -1.2057 H 1 noname 0.0626 33 H11 -7.2477 -2.3755 3.4120 H 1 noname 0.0626 34 H12 -5.7666 -0.5855 -0.1540 H 1 noname 0.0626 35 H13 2.7597 1.0640 -0.8426 H 1 noname 0.0639 36 H14 2.4705 -2.8127 -2.4929 H 1 noname 0.0639 37 H15 -5.1093 -3.7818 1.3922 H 1 noname 0.2109 38 H16 -9.4635 -1.6843 2.7222 H 1 noname 0.0622 39 H17 -7.8606 0.0497 -0.7708 H 1 noname 0.0622 40 H18 -9.7734 -0.4732 0.6357 H 1 noname 0.0622 41 H19 4.2290 0.2738 -2.6631 H 1 noname 0.1370 42 H20 1.4634 -1.5925 -4.2280 H 1 noname 0.0324 43 H21 2.1215 -1.2127 -5.8292 H 1 noname 0.0324 44 H22 2.7307 -2.6129 -5.0071 H 1 noname 0.0324 @BOND 1 7 1 1 2 1 37 1 3 2 21 2 4 3 5 1 5 3 6 1 6 3 30 1 7 4 15 1 8 4 21 1 9 4 41 1 10 5 7 1 11 5 23 1 12 5 24 1 13 6 8 1 14 6 25 1 15 6 26 1 16 7 10 1 17 7 27 1 18 8 9 1 19 8 28 1 20 8 29 1 21 9 11 2 22 9 12 1 23 10 13 2 24 10 14 1 25 11 16 1 26 11 31 1 27 12 17 2 28 12 32 1 29 13 18 1 30 13 33 1 31 14 19 2 32 14 34 1 33 15 16 2 34 15 17 1 35 16 35 1 36 17 36 1 37 18 20 2 38 18 38 1 39 19 20 1 40 19 39 1 41 20 40 1 42 21 22 1 43 22 42 1 44 22 43 1 45 22 44 1 @SUBSTRUCTURE 1 noname 1