@MOLECULE 115978 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 2.9799 -0.6875 5.9345 O.2 1 noname -0.2948 2 C1 2.5616 0.2413 5.2100 C.2 1 noname 0.0154 3 N1 3.2060 1.5911 5.3019 N.3 1 noname -0.0676 4 C2 1.4441 -0.0136 4.2824 C.2 1 noname -0.0086 5 C3 3.5327 1.9162 6.7229 C.3 1 noname 0.0088 6 C4 2.6508 2.7674 4.5474 C.3 1 noname 0.0088 7 C5 1.7985 -0.6620 3.0660 C.2 1 noname -0.0069 8 C6 0.1032 0.3695 4.6140 C.2 1 noname -0.0110 9 C7 2.2719 2.3678 7.5260 C.3 1 noname -0.0110 10 C8 1.3907 3.4062 5.2118 C.3 1 noname -0.0110 11 C9 0.7723 -0.9042 2.1177 C.2 1 noname -0.0240 12 C10 3.1767 -1.0656 2.8026 C.3 1 noname 0.0087 13 C11 -0.9150 0.1214 3.6451 C.2 1 noname -0.0274 14 C12 1.4897 3.4862 6.7698 C.3 1 noname 0.0645 15 C13 -0.5823 -0.5176 2.3808 C.2 1 noname -0.0147 16 O2 0.1869 3.6083 7.3212 O.3 1 noname -0.3899 17 C14 2.2940 4.7603 7.0357 C.3 1 noname -0.0360 18 C15 -1.5922 -0.7429 1.3654 C.2 1 noname 0.0474 19 N2 -2.6270 0.1603 1.3790 N.2 1 noname -0.2232 20 C16 -1.6011 -1.7880 0.3677 C.2 1 noname 0.0397 21 C17 -3.6871 0.1283 0.5196 C.2 1 noname 0.0453 22 C18 -0.7152 -2.7520 0.1615 C.1 1 noname -0.0102 23 C19 -2.7046 -1.8027 -0.5026 C.2 1 noname 0.0368 24 N3 -3.6940 -0.8727 -0.4074 N.2 1 noname -0.2318 25 C20 0.0690 -3.6424 -0.0588 C.1 1 noname -0.0269 26 C21 -2.7915 -2.8366 -1.5298 C.3 1 noname 0.0467 27 C22 0.9430 -4.6196 -0.2874 C.2 1 noname -0.0258 28 C23 -4.0650 -3.6582 -1.3201 C.3 1 noname -0.0597 29 C24 2.2001 -4.6280 0.3938 C.2 1 noname 0.0129 30 C25 0.6533 -5.6810 -1.2091 C.2 1 noname -0.0243 31 N4 3.0692 -5.6668 0.1214 N.2 1 noname -0.2633 32 C26 1.5662 -6.7436 -1.4747 C.2 1 noname -0.0315 33 C27 2.7978 -6.6916 -0.7643 C.2 1 noname 0.0173 34 N5 3.7104 -7.6536 -0.9576 N.3 1 noname -0.1209 35 H1 3.8729 0.9790 7.1635 H 1 noname 0.0436 36 H2 4.2054 2.7726 6.6768 H 1 noname 0.0436 37 H3 3.4360 3.5227 4.5809 H 1 noname 0.0436 38 H4 2.3249 2.3623 3.5894 H 1 noname 0.0436 39 H5 -0.1343 0.8340 5.5710 H 1 noname 0.0631 40 H6 1.6084 1.5041 7.5689 H 1 noname 0.0309 41 H7 2.6393 2.8192 8.4476 H 1 noname 0.0309 42 H8 1.3565 4.4372 4.8596 H 1 noname 0.0309 43 H9 0.5635 2.7295 4.9977 H 1 noname 0.0309 44 H10 1.0273 -1.3924 1.1771 H 1 noname 0.0632 45 H11 3.6976 -1.2181 3.7478 H 1 noname 0.0280 46 H12 3.1806 -1.9941 2.2316 H 1 noname 0.0280 47 H13 3.6808 -0.2858 2.2316 H 1 noname 0.0280 48 H14 -1.9397 0.4179 3.8692 H 1 noname 0.0629 49 H15 0.2432 3.6030 8.2795 H 1 noname 0.2108 50 H16 2.3897 4.9118 8.1108 H 1 noname 0.0259 51 H17 3.2853 4.6633 6.5928 H 1 noname 0.0259 52 H18 1.7801 5.6134 6.5928 H 1 noname 0.0259 53 H19 -4.4884 0.8654 0.5710 H 1 noname 0.1061 54 H20 -2.8925 -2.3091 -2.4783 H 1 noname 0.0329 55 H21 -1.9416 -3.4981 -1.3619 H 1 noname 0.0329 56 H22 -4.2491 -3.7769 -0.2523 H 1 noname 0.0234 57 H23 -4.9091 -3.1436 -1.7793 H 1 noname 0.0234 58 H24 -3.9442 -4.6393 -1.7793 H 1 noname 0.0234 59 H25 2.4903 -3.8569 1.1074 H 1 noname 0.0853 60 H26 -0.3035 -5.6801 -1.7311 H 1 noname 0.0637 61 H27 1.3370 -7.5453 -2.1767 H 1 noname 0.0656 62 H28 3.4198 -8.6181 -1.0305 H 1 noname 0.1257 63 H29 4.6889 -7.4141 -1.0305 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 22 25 3 27 23 26 1 28 23 24 1 29 25 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 11 44 1 48 12 45 1 49 12 46 1 50 12 47 1 51 13 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 17 52 1 56 21 53 1 57 26 54 1 58 26 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 32 61 1 65 34 62 1 66 34 63 1 @SUBSTRUCTURE 1 noname 1