@MOLECULE 71587718 70 69 1 SMALL USER_CHARGES @ATOM 1 O1 9.7917 -8.9132 0.4968 O.3 1 noname 0.0000 2 N1 6.7819 -6.8055 0.2048 N.3 1 noname 0.0000 3 C1 6.5676 -5.3654 0.3380 C.3 1 noname 0.0000 4 C2 5.0888 -5.0466 0.1090 C.3 1 noname 0.0000 5 C3 8.1949 -7.1102 0.4237 C.3 1 noname 0.0000 6 C4 4.8645 -3.5395 0.2484 C.3 1 noname 0.0000 7 C5 6.3932 -7.2339 -1.1379 C.3 1 noname 0.0000 8 C6 5.9718 -7.5125 1.1954 C.3 1 noname 0.0000 9 C7 3.3857 -3.2206 0.0194 C.3 1 noname 0.0000 10 C8 8.4192 -8.6172 0.2842 C.3 1 noname 0.0000 11 C9 3.1615 -1.7136 0.1588 C.3 1 noname 0.0000 12 C10 1.6827 -1.3947 -0.0702 C.3 1 noname 0.0000 13 C11 1.4584 0.1123 0.0692 C.3 1 noname 0.0000 14 C12 -0.0204 0.4312 -0.1598 C.3 1 noname 0.0000 15 C13 -4.7823 0.6807 0.2880 C.3 1 noname 0.0000 16 C14 -5.8379 0.7969 1.3894 C.3 1 noname 0.0000 17 C15 -3.6047 1.6027 0.6108 C.3 1 noname 0.0000 18 C16 -7.0154 -0.1251 1.0666 C.3 1 noname 0.0000 19 C17 -2.5491 1.4865 -0.4906 C.3 1 noname 0.0000 20 C18 -0.2300 1.8397 -0.0295 C.2 1 noname 0.0000 21 C19 -8.0710 -0.0088 2.1680 C.3 1 noname 0.0000 22 C20 -1.4486 2.3483 -0.1889 C.2 1 noname 0.0000 23 C21 -9.2485 -0.9309 1.8453 C.3 1 noname 0.0000 24 C22 -10.3041 -0.8146 2.9466 C.3 1 noname 0.0000 25 H1 6.8573 -5.0461 1.3391 H 1 noname 0.0000 26 H2 7.1715 -4.8384 -0.4005 H 1 noname 0.0000 27 H3 4.4848 -5.5737 0.8476 H 1 noname 0.0000 28 H4 4.7990 -5.3659 -0.8921 H 1 noname 0.0000 29 H5 8.4847 -6.7908 1.4247 H 1 noname 0.0000 30 H6 8.7989 -6.5831 -0.3149 H 1 noname 0.0000 31 H7 5.1542 -3.2202 1.2495 H 1 noname 0.0000 32 H8 5.4685 -3.0124 -0.4901 H 1 noname 0.0000 33 H9 6.1316 -8.5861 1.0961 H 1 noname 0.0000 34 H10 6.5530 -8.3075 -1.2372 H 1 noname 0.0000 35 H11 5.3397 -7.0067 -1.3011 H 1 noname 0.0000 36 H12 6.9972 -6.7068 -1.8765 H 1 noname 0.0000 37 H13 4.9183 -7.2853 1.0323 H 1 noname 0.0000 38 H14 6.2615 -7.1931 2.1965 H 1 noname 0.0000 39 H15 2.7818 -3.7477 0.7580 H 1 noname 0.0000 40 H16 3.0960 -3.5400 -0.9817 H 1 noname 0.0000 41 H17 7.8152 -9.1443 1.0228 H 1 noname 0.0000 42 H18 8.1295 -8.9366 -0.7168 H 1 noname 0.0000 43 H19 3.4512 -1.3942 1.1599 H 1 noname 0.0000 44 H20 3.7654 -1.1865 -0.5797 H 1 noname 0.0000 45 H21 1.0787 -1.9218 0.6684 H 1 noname 0.0000 46 H22 1.3929 -1.7141 -1.0713 H 1 noname 0.0000 47 H23 1.7481 0.4317 1.0703 H 1 noname 0.0000 48 H24 2.0624 0.6394 -0.6694 H 1 noname 0.0000 49 H25 -0.6243 -0.0959 0.5788 H 1 noname 0.0000 50 H26 -0.3101 0.1118 -1.1609 H 1 noname 0.0000 51 H27 9.9353 -9.8785 0.4075 H 1 noname 0.0000 52 H28 -5.2201 0.9712 -0.6670 H 1 noname 0.0000 53 H29 -4.4313 -0.3495 0.2284 H 1 noname 0.0000 54 H30 -6.1888 1.8272 1.4490 H 1 noname 0.0000 55 H31 -5.4001 0.5064 2.3444 H 1 noname 0.0000 56 H32 -3.9557 2.6330 0.6704 H 1 noname 0.0000 57 H33 -3.1669 1.3122 1.5658 H 1 noname 0.0000 58 H34 -7.4532 0.1654 0.1116 H 1 noname 0.0000 59 H35 -6.6644 -1.1553 1.0070 H 1 noname 0.0000 60 H36 -2.9869 1.7770 -1.4456 H 1 noname 0.0000 61 H37 -2.1982 0.4562 -0.5502 H 1 noname 0.0000 62 H38 0.5319 2.4363 0.1794 H 1 noname 0.0000 63 H39 -8.4219 1.0214 2.2277 H 1 noname 0.0000 64 H40 -7.6332 -0.2994 3.1230 H 1 noname 0.0000 65 H41 -1.5937 3.3234 -0.0987 H 1 noname 0.0000 66 H42 -9.6863 -0.6404 0.8903 H 1 noname 0.0000 67 H43 -8.8976 -1.9611 1.7856 H 1 noname 0.0000 68 H44 -11.1430 -1.4715 2.7167 H 1 noname 0.0000 69 H45 -10.6551 0.2156 3.0063 H 1 noname 0.0000 70 H46 -9.8663 -1.1052 3.9016 H 1 noname 0.0000 @BOND 1 1 10 1 2 1 51 1 3 2 3 1 4 2 5 1 5 2 7 1 6 2 8 1 7 3 4 1 8 3 25 1 9 3 26 1 10 4 6 1 11 4 27 1 12 4 28 1 13 5 10 1 14 5 29 1 15 5 30 1 16 6 9 1 17 6 31 1 18 6 32 1 19 7 34 1 20 7 35 1 21 7 36 1 22 8 33 1 23 8 37 1 24 8 38 1 25 9 11 1 26 9 39 1 27 9 40 1 28 10 41 1 29 10 42 1 30 11 12 1 31 11 43 1 32 11 44 1 33 12 13 1 34 12 45 1 35 12 46 1 36 13 14 1 37 13 47 1 38 13 48 1 39 14 20 1 40 14 49 1 41 14 50 1 42 15 16 1 43 15 17 1 44 15 52 1 45 15 53 1 46 16 18 1 47 16 54 1 48 16 55 1 49 17 19 1 50 17 56 1 51 17 57 1 52 18 21 1 53 18 58 1 54 18 59 1 55 19 22 1 56 19 60 1 57 19 61 1 58 20 22 2 59 20 62 1 60 21 23 1 61 21 63 1 62 21 64 1 63 22 65 1 64 23 24 1 65 23 66 1 66 23 67 1 67 24 68 1 68 24 69 1 69 24 70 1 @SUBSTRUCTURE 1 noname 1