@MOLECULE 112500432 60 60 1 SMALL USER_CHARGES @ATOM 1 N1 -1.5951 -1.3948 -0.8167 N.3 1 noname 0.0000 2 C1 -3.0460 -1.9614 -0.7077 C.3 1 noname 0.0000 3 C2 -3.7352 -2.3334 -2.0875 C.3 1 noname 0.0000 4 C3 -1.0031 -1.0921 0.5511 C.3 1 noname 0.0000 5 C4 -3.7820 -1.1580 -3.1082 C.3 1 noname 0.0000 6 C5 -1.5330 -0.0357 -1.4915 C.3 1 noname 0.0000 7 C6 -0.8420 -2.4178 -1.6460 C.3 1 noname 0.0000 8 C7 -3.3214 -3.1632 0.2679 C.3 1 noname 0.0000 9 C8 -4.4298 -1.4611 -4.4616 C.3 1 noname 0.0000 10 C9 0.4089 -0.6017 0.5252 C.2 1 noname 0.0000 11 C10 -4.3020 -0.2177 -5.3470 C.3 1 noname 0.0000 12 C11 -4.8185 -0.6395 -6.6999 C.3 1 noname 0.0000 13 C12 -4.7989 0.6140 -7.5512 C.3 1 noname 0.0000 14 C13 1.4455 -1.4521 0.0269 C.2 1 noname 0.0000 15 C14 0.6825 0.7502 0.7708 C.2 1 noname 0.0000 16 C15 -5.3786 0.2156 -8.8991 C.3 1 noname 0.0000 17 C16 -5.3873 1.4413 -9.8070 C.3 1 noname 0.0000 18 C17 2.6772 -0.9231 -0.3630 C.2 1 noname 0.0000 19 C18 1.9667 1.2632 0.5084 C.2 1 noname 0.0000 20 C19 -5.9683 1.0533 -11.1667 C.3 1 noname 0.0000 21 C20 2.9577 0.4313 -0.0743 C.2 1 noname 0.0000 22 C21 -5.9791 2.2787 -12.0826 C.3 1 noname 0.0000 23 H1 -3.6709 -1.1992 -0.2356 H 1 noname 0.0000 24 H2 -4.7504 -2.7067 -1.9345 H 1 noname 0.0000 25 H3 -3.1944 -3.1494 -2.5795 H 1 noname 0.0000 26 H4 -1.6490 -0.3586 1.0644 H 1 noname 0.0000 27 H5 -1.0009 -1.9399 1.2210 H 1 noname 0.0000 28 H6 -4.2541 -0.2949 -2.6134 H 1 noname 0.0000 29 H7 -2.7599 -0.9227 -3.4061 H 1 noname 0.0000 30 H8 -0.5765 0.2476 -1.9718 H 1 noname 0.0000 31 H9 0.0505 -2.1505 -2.2315 H 1 noname 0.0000 32 H10 -1.5439 -2.9591 -2.2803 H 1 noname 0.0000 33 H11 -0.5178 -3.1717 -0.9287 H 1 noname 0.0000 34 H12 -2.3424 0.0472 -2.2168 H 1 noname 0.0000 35 H13 -1.7626 0.7057 -0.7262 H 1 noname 0.0000 36 H14 -4.3765 -3.4331 0.2231 H 1 noname 0.0000 37 H15 -3.0640 -2.8711 1.2860 H 1 noname 0.0000 38 H16 -2.7147 -4.0186 -0.0291 H 1 noname 0.0000 39 H17 -5.4841 -1.6961 -4.3153 H 1 noname 0.0000 40 H18 -3.9590 -2.3146 -4.9494 H 1 noname 0.0000 41 H19 -4.9321 0.5778 -4.9494 H 1 noname 0.0000 42 H20 -3.2707 0.1189 -5.4530 H 1 noname 0.0000 43 H21 -5.8437 -0.9964 -6.6023 H 1 noname 0.0000 44 H22 -4.2157 -1.4286 -7.1495 H 1 noname 0.0000 45 H23 -5.4323 1.3739 -7.0935 H 1 noname 0.0000 46 H24 -3.7932 1.0157 -7.6751 H 1 noname 0.0000 47 H25 1.2880 -2.4478 -0.1496 H 1 noname 0.0000 48 H26 -0.0729 1.3957 1.0652 H 1 noname 0.0000 49 H27 -6.3988 -0.1437 -8.7640 H 1 noname 0.0000 50 H28 -4.7857 -0.5663 -9.3736 H 1 noname 0.0000 51 H29 -6.0023 2.2214 -9.3583 H 1 noname 0.0000 52 H30 -4.3813 1.8359 -9.9498 H 1 noname 0.0000 53 H31 3.3516 -1.5007 -0.8996 H 1 noname 0.0000 54 H32 2.1734 2.2354 0.7588 H 1 noname 0.0000 55 H33 -6.9871 0.6886 -11.0358 H 1 noname 0.0000 56 H34 -5.3551 0.2715 -11.6148 H 1 noname 0.0000 57 H35 3.8999 0.7962 -0.2444 H 1 noname 0.0000 58 H36 -6.3932 2.0037 -13.0526 H 1 noname 0.0000 59 H37 -6.5914 3.0616 -11.6349 H 1 noname 0.0000 60 H38 -4.9604 2.6440 -12.2127 H 1 noname 0.0000 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 8 1 7 2 23 1 8 3 5 1 9 3 24 1 10 3 25 1 11 4 10 1 12 4 26 1 13 4 27 1 14 5 9 1 15 5 28 1 16 5 29 1 17 6 30 1 18 6 34 1 19 6 35 1 20 7 31 1 21 7 32 1 22 7 33 1 23 8 36 1 24 8 37 1 25 8 38 1 26 9 11 1 27 9 39 1 28 9 40 1 29 10 14 2 30 10 15 1 31 11 12 1 32 11 41 1 33 11 42 1 34 12 13 1 35 12 43 1 36 12 44 1 37 13 16 1 38 13 45 1 39 13 46 1 40 14 18 1 41 14 47 1 42 15 19 2 43 15 48 1 44 16 17 1 45 16 49 1 46 16 50 1 47 17 20 1 48 17 51 1 49 17 52 1 50 18 21 2 51 18 53 1 52 19 21 1 53 19 54 1 54 20 22 1 55 20 55 1 56 20 56 1 57 21 57 1 58 22 58 1 59 22 59 1 60 22 60 1 @SUBSTRUCTURE 1 noname 1