@MOLECULE 71587247 75 74 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8104 3.2450 -0.5090 O.2 1 noname 0.0000 2 N1 -5.1229 -2.9178 -1.2343 N.3 1 noname 0.0000 3 N2 -3.9567 1.4436 0.5202 N.3 1 noname 0.0000 4 C1 -5.6462 -1.6465 -0.7370 C.3 1 noname 0.0000 5 C2 -6.2354 -3.7928 -1.6007 C.3 1 noname 0.0000 6 C3 -4.4820 -0.7308 -0.3536 C.3 1 noname 0.0000 7 C4 -4.2869 -2.6747 -2.4087 C.3 1 noname 0.0000 8 C5 -4.3233 -3.5573 -0.1907 C.3 1 noname 0.0000 9 C6 -5.0296 0.5997 0.1668 C.3 1 noname 0.0000 10 C7 -7.0723 -3.1236 -2.6928 C.3 1 noname 0.0000 11 C8 4.8386 2.1509 1.0045 C.3 1 noname 0.0000 12 C9 3.4418 1.5526 1.1828 C.3 1 noname 0.0000 13 C10 5.8796 1.2031 1.6036 C.3 1 noname 0.0000 14 C11 2.4008 2.5004 0.5837 C.3 1 noname 0.0000 15 C12 7.2765 1.8014 1.4253 C.3 1 noname 0.0000 16 C13 1.0039 1.9021 0.7620 C.3 1 noname 0.0000 17 C14 8.3175 0.8536 2.0244 C.3 1 noname 0.0000 18 C15 -0.0371 2.8499 0.1630 C.3 1 noname 0.0000 19 C16 9.7144 1.4519 1.8460 C.3 1 noname 0.0000 20 C17 -1.4340 2.2516 0.3413 C.3 1 noname 0.0000 21 C18 -2.4750 3.1994 -0.2578 C.3 1 noname 0.0000 22 C19 10.7554 0.5041 2.4451 C.3 1 noname 0.0000 23 C20 -3.8079 2.6285 -0.0877 C.2 1 noname 0.0000 24 C21 12.1522 1.1024 2.2668 C.3 1 noname 0.0000 25 C22 13.1933 0.1547 2.8659 C.3 1 noname 0.0000 26 C23 14.5901 0.7529 2.6876 C.3 1 noname 0.0000 27 H1 -6.2696 -1.8277 0.1386 H 1 noname 0.0000 28 H2 -6.2424 -1.1697 -1.5151 H 1 noname 0.0000 29 H3 -6.8588 -3.9740 -0.7251 H 1 noname 0.0000 30 H4 -5.8453 -4.7407 -1.9714 H 1 noname 0.0000 31 H5 -3.8858 -1.2075 0.4245 H 1 noname 0.0000 32 H6 -3.8586 -0.5496 -1.2292 H 1 noname 0.0000 33 H7 -3.8967 -3.6226 -2.7795 H 1 noname 0.0000 34 H8 -4.8831 -2.1980 -3.1868 H 1 noname 0.0000 35 H9 -3.4574 -2.0224 -2.1356 H 1 noname 0.0000 36 H10 -3.9331 -4.5051 -0.5615 H 1 noname 0.0000 37 H11 -4.9466 -3.7385 0.6849 H 1 noname 0.0000 38 H12 -3.4939 -2.9049 0.0825 H 1 noname 0.0000 39 H13 -5.6530 0.4185 1.0424 H 1 noname 0.0000 40 H14 -5.6258 1.0765 -0.6112 H 1 noname 0.0000 41 H15 -7.9017 -3.7759 -2.9660 H 1 noname 0.0000 42 H16 -7.4624 -2.1757 -2.3221 H 1 noname 0.0000 43 H17 -6.4489 -2.9424 -3.5684 H 1 noname 0.0000 44 H18 4.8890 3.1139 1.5126 H 1 noname 0.0000 45 H19 5.0417 2.2893 -0.0574 H 1 noname 0.0000 46 H20 3.2387 1.4142 2.2447 H 1 noname 0.0000 47 H21 3.3914 0.5896 0.6747 H 1 noname 0.0000 48 H22 5.6765 1.0647 2.6655 H 1 noname 0.0000 49 H23 5.8293 0.2401 1.0955 H 1 noname 0.0000 50 H24 2.4511 3.4634 1.0918 H 1 noname 0.0000 51 H25 2.6039 2.6388 -0.4782 H 1 noname 0.0000 52 H26 7.3269 2.7644 1.9334 H 1 noname 0.0000 53 H27 7.4796 1.9398 0.3633 H 1 noname 0.0000 54 H28 0.8008 1.7637 1.8240 H 1 noname 0.0000 55 H29 0.9535 0.9391 0.2540 H 1 noname 0.0000 56 H30 8.1144 0.7152 3.0863 H 1 noname 0.0000 57 H31 8.2672 -0.1094 1.5163 H 1 noname 0.0000 58 H32 0.0132 3.8129 0.6711 H 1 noname 0.0000 59 H33 0.1660 2.9883 -0.8990 H 1 noname 0.0000 60 H34 9.7647 2.4149 2.3541 H 1 noname 0.0000 61 H35 9.9175 1.5903 0.7841 H 1 noname 0.0000 62 H36 -1.6371 2.1132 1.4032 H 1 noname 0.0000 63 H37 -1.4843 1.2886 -0.1668 H 1 noname 0.0000 64 H38 -3.3263 1.1664 1.2033 H 1 noname 0.0000 65 H39 -2.4246 4.1624 0.2503 H 1 noname 0.0000 66 H40 -2.2719 3.3378 -1.3197 H 1 noname 0.0000 67 H41 10.5523 0.3657 3.5070 H 1 noname 0.0000 68 H42 10.7050 -0.4589 1.9370 H 1 noname 0.0000 69 H43 12.2026 2.0654 2.7749 H 1 noname 0.0000 70 H44 12.3554 1.2408 1.2049 H 1 noname 0.0000 71 H45 12.9901 0.0162 3.9278 H 1 noname 0.0000 72 H46 13.1429 -0.8084 2.3578 H 1 noname 0.0000 73 H47 15.3317 0.0777 3.1144 H 1 noname 0.0000 74 H48 14.6405 1.7160 3.1957 H 1 noname 0.0000 75 H49 14.7932 0.8913 1.6257 H 1 noname 0.0000 @BOND 1 1 23 2 2 2 4 1 3 2 5 1 4 2 7 1 5 2 8 1 6 3 9 1 7 3 23 1 8 3 64 1 9 4 6 1 10 4 27 1 11 4 28 1 12 5 10 1 13 5 29 1 14 5 30 1 15 6 9 1 16 6 31 1 17 6 32 1 18 7 33 1 19 7 34 1 20 7 35 1 21 8 36 1 22 8 37 1 23 8 38 1 24 9 39 1 25 9 40 1 26 10 41 1 27 10 42 1 28 10 43 1 29 11 12 1 30 11 13 1 31 11 44 1 32 11 45 1 33 12 14 1 34 12 46 1 35 12 47 1 36 13 15 1 37 13 48 1 38 13 49 1 39 14 16 1 40 14 50 1 41 14 51 1 42 15 17 1 43 15 52 1 44 15 53 1 45 16 18 1 46 16 54 1 47 16 55 1 48 17 19 1 49 17 56 1 50 17 57 1 51 18 20 1 52 18 58 1 53 18 59 1 54 19 22 1 55 19 60 1 56 19 61 1 57 20 21 1 58 20 62 1 59 20 63 1 60 21 23 1 61 21 65 1 62 21 66 1 63 22 24 1 64 22 67 1 65 22 68 1 66 24 25 1 67 24 69 1 68 24 70 1 69 25 26 1 70 25 71 1 71 25 72 1 72 26 73 1 73 26 74 1 74 26 75 1 @SUBSTRUCTURE 1 noname 1