@MOLECULE 76971634 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4119 -2.0099 0.0256 O.3 1 noname 0.0000 2 N1 -1.2591 -5.2810 -3.9581 N.3 1 noname 0.0000 3 N2 -0.6725 -2.4830 -3.0738 N.3 1 noname 0.0000 4 C1 -1.7160 -0.1925 0.0126 C.3 1 noname 0.0000 5 C2 -0.7582 -1.0099 -0.9411 C.3 1 noname 0.0000 6 C3 -1.4917 -1.5828 -2.2178 C.3 1 noname 0.0000 7 C4 -0.8898 0.4053 1.2263 C.3 1 noname 0.0000 8 C5 -2.9857 -0.9953 0.5244 C.3 1 noname 0.0000 9 C6 -1.1330 -4.1187 -4.9689 C.3 1 noname 0.0000 10 C7 -1.2524 -4.8562 -2.5071 C.3 1 noname 0.0000 11 C8 -1.3734 -2.6989 -4.3984 C.3 1 noname 0.0000 12 C9 -0.2493 -3.7228 -2.3281 C.3 1 noname 0.0000 13 C10 -1.5175 0.3481 2.6380 C.3 1 noname 0.0000 14 C11 -2.7506 -1.8258 1.8087 C.3 1 noname 0.0000 15 C12 -2.2036 -0.9996 2.9982 C.3 1 noname 0.0000 16 C13 0.4916 -0.2752 -1.3783 C.2 1 noname 0.0000 17 C14 -2.5370 -6.0450 -4.1493 C.3 1 noname 0.0000 18 C15 -0.0869 -6.2168 -4.1436 C.3 1 noname 0.0000 19 C16 1.7528 -0.4931 -0.7478 C.2 1 noname 0.0000 20 C17 0.4912 0.6766 -2.4402 C.2 1 noname 0.0000 21 C18 2.8950 0.2190 -1.0967 C.2 1 noname 0.0000 22 C19 1.6433 1.3687 -2.8155 C.2 1 noname 0.0000 23 C20 2.8525 1.1620 -2.1302 C.2 1 noname 0.0000 24 H1 -2.1000 0.6446 -0.5819 H 1 noname 0.0000 25 H2 -2.3638 -2.1747 -1.9777 H 1 noname 0.0000 26 H3 -1.8938 -0.7276 -2.7835 H 1 noname 0.0000 27 H4 -3.8190 -0.3055 0.6752 H 1 noname 0.0000 28 H5 -3.3759 -1.7126 -0.1883 H 1 noname 0.0000 29 H6 -0.6156 1.4293 0.9880 H 1 noname 0.0000 30 H7 0.0551 -0.1201 1.3535 H 1 noname 0.0000 31 H8 -1.7770 -4.2722 -5.8330 H 1 noname 0.0000 32 H9 -0.1302 -4.0229 -5.3919 H 1 noname 0.0000 33 H10 -2.2444 -4.5251 -2.1260 H 1 noname 0.0000 34 H11 -0.9655 -5.6743 -1.8131 H 1 noname 0.0000 35 H12 -2.4693 -2.5457 -4.3521 H 1 noname 0.0000 36 H13 -0.9833 -1.9620 -5.1244 H 1 noname 0.0000 37 H14 -0.2279 -3.6952 -1.2762 H 1 noname 0.0000 38 H15 0.7610 -3.9538 -2.6258 H 1 noname 0.0000 39 H16 -3.6800 -2.3209 2.0843 H 1 noname 0.0000 40 H17 -2.0677 -2.6473 1.6047 H 1 noname 0.0000 41 H18 -2.2253 1.1721 2.7452 H 1 noname 0.0000 42 H19 -0.7144 0.5154 3.3657 H 1 noname 0.0000 43 H20 -3.0266 -0.7944 3.6859 H 1 noname 0.0000 44 H21 -1.4887 -1.6333 3.5299 H 1 noname 0.0000 45 H22 -0.0886 -7.0477 -3.4253 H 1 noname 0.0000 46 H23 -0.1133 -6.6148 -5.1522 H 1 noname 0.0000 47 H24 0.8728 -5.7033 -4.0323 H 1 noname 0.0000 48 H25 -2.6563 -6.8261 -3.3809 H 1 noname 0.0000 49 H26 -3.4016 -5.3706 -4.1051 H 1 noname 0.0000 50 H27 -2.5203 -6.5227 -5.1236 H 1 noname 0.0000 51 H28 0.4559 -2.3929 -0.2080 H 1 noname 0.0000 52 H29 1.8598 -1.1631 0.0085 H 1 noname 0.0000 53 H30 -0.3574 0.8773 -2.9653 H 1 noname 0.0000 54 H31 3.7620 0.0603 -0.5875 H 1 noname 0.0000 55 H32 1.6177 2.0368 -3.5838 H 1 noname 0.0000 56 H33 3.6852 1.6876 -2.3762 H 1 noname 0.0000 @BOND 1 5 1 1 2 1 51 1 3 2 9 1 4 2 10 1 5 2 17 1 6 2 18 1 7 3 6 1 8 3 11 1 9 3 12 1 10 4 5 1 11 4 7 1 12 4 8 1 13 4 24 1 14 5 6 1 15 5 16 1 16 6 25 1 17 6 26 1 18 7 13 1 19 7 29 1 20 7 30 1 21 8 14 1 22 8 27 1 23 8 28 1 24 9 11 1 25 9 31 1 26 9 32 1 27 10 12 1 28 10 33 1 29 10 34 1 30 11 35 1 31 11 36 1 32 12 37 1 33 12 38 1 34 13 15 1 35 13 41 1 36 13 42 1 37 14 15 1 38 14 39 1 39 14 40 1 40 15 43 1 41 15 44 1 42 16 19 2 43 16 20 1 44 17 48 1 45 17 49 1 46 17 50 1 47 18 45 1 48 18 46 1 49 18 47 1 50 19 21 1 51 19 52 1 52 20 22 2 53 20 53 1 54 21 23 2 55 21 54 1 56 22 23 1 57 22 55 1 58 23 56 1 @SUBSTRUCTURE 1 noname 1