@MOLECULE 72941649 67 71 1 SMALL USER_CHARGES @ATOM 1 N1 -2.4951 2.3724 -1.5486 N.3 1 noname -0.3132 2 N2 -4.6265 -0.8927 -4.2833 N.3 1 noname -0.3132 3 C1 0.5984 1.9027 -0.5086 C.3 1 noname -0.0307 4 C2 -4.8586 -3.8925 -3.0805 C.3 1 noname -0.0307 5 C3 0.3656 3.0437 0.5222 C.3 1 noname -0.0364 6 C4 -5.2288 -4.3845 -4.5074 C.3 1 noname -0.0364 7 C5 -0.6568 1.0360 -0.2771 C.3 1 noname -0.0045 8 C6 -3.5881 -3.0730 -3.3829 C.3 1 noname -0.0045 9 C7 -1.8090 2.1008 -0.2487 C.3 1 noname 0.0136 10 C8 -4.0088 -2.2065 -4.6197 C.3 1 noname 0.0136 11 C9 -1.1234 3.3979 0.2839 C.3 1 noname -0.0340 12 C10 -5.0213 -3.1225 -5.3749 C.3 1 noname -0.0340 13 C11 2.0086 1.2697 -0.3722 C.3 1 noname -0.0495 14 C12 -4.7953 -5.0927 -2.0937 C.3 1 noname -0.0495 15 C13 1.4016 4.1923 0.3318 C.3 1 noname -0.0501 16 C14 -6.6777 -4.9720 -4.4989 C.3 1 noname -0.0501 17 C15 3.0786 2.3893 -0.5829 C.3 1 noname -0.0530 18 C16 -6.2382 -5.6992 -2.0075 C.3 1 noname -0.0530 19 C17 2.8599 3.6279 0.3413 C.3 1 noname -0.0530 20 C18 -6.8107 -6.0984 -3.4149 C.3 1 noname -0.0530 21 C19 -0.7876 0.0488 -1.3167 C.2 1 noname -0.0749 22 C20 -3.1763 -2.3161 -2.2278 C.2 1 noname -0.0749 23 C21 -3.7356 1.5458 -1.8192 C.3 1 noname -0.0033 24 C22 -3.6487 0.2638 -4.1457 C.3 1 noname -0.0033 25 C23 -4.1721 1.4752 -3.3114 C.3 1 noname -0.0280 26 C24 -1.7520 -0.8676 -1.2185 C.2 1 noname -0.0708 27 C25 -2.0147 -1.6733 -2.2285 C.2 1 noname -0.0708 28 H1 0.5492 2.2979 -1.5355 H 1 noname 0.0312 29 H2 -5.6293 -3.1984 -2.6967 H 1 noname 0.0312 30 H3 0.4628 2.6614 1.5565 H 1 noname 0.0306 31 H4 -4.5086 -5.1650 -4.8385 H 1 noname 0.0306 32 H5 -0.6294 0.5206 0.6808 H 1 noname 0.0365 33 H6 -2.7548 -3.7045 -3.6711 H 1 noname 0.0365 34 H7 -2.5577 1.8050 0.4939 H 1 noname 0.0471 35 H8 -3.1532 -2.0587 -5.2880 H 1 noname 0.0471 36 H9 -1.5829 3.6903 1.2280 H 1 noname 0.0285 37 H10 -1.1805 4.1652 -0.4882 H 1 noname 0.0285 38 H11 -5.9707 -2.5990 -5.4876 H 1 noname 0.0285 39 H12 -4.6435 -3.4339 -6.3487 H 1 noname 0.0285 40 H13 2.1356 0.4982 -1.1316 H 1 noname 0.0270 41 H14 2.0980 0.8610 0.6343 H 1 noname 0.0270 42 H15 -4.4909 -4.7379 -1.1090 H 1 noname 0.0270 43 H16 -4.0739 -5.8142 -2.4773 H 1 noname 0.0270 44 H17 1.2138 4.6976 -0.6156 H 1 noname 0.0269 45 H18 1.2771 4.9579 1.0976 H 1 noname 0.0269 46 H19 -7.3913 -4.1762 -4.2854 H 1 noname 0.0269 47 H20 -6.9456 -5.3576 -5.4826 H 1 noname 0.0269 48 H21 3.0707 2.7079 -1.6253 H 1 noname 0.0266 49 H22 4.0781 1.9824 -0.4293 H 1 noname 0.0266 50 H23 -6.9067 -4.9803 -1.5338 H 1 noname 0.0266 51 H24 -6.2403 -6.5695 -1.3513 H 1 noname 0.0266 52 H25 3.1445 3.3741 1.3624 H 1 noname 0.0266 53 H26 3.5568 4.4178 0.0611 H 1 noname 0.0266 54 H27 -7.8579 -6.3833 -3.3136 H 1 noname 0.0266 55 H28 -6.2025 -6.9320 -3.7657 H 1 noname 0.0266 56 H29 -1.8312 2.2516 -2.3161 H 1 noname 0.1225 57 H30 -0.1718 0.0500 -2.0918 H 1 noname 0.0579 58 H31 -5.1710 -0.9826 -3.4231 H 1 noname 0.1225 59 H32 -3.7618 -2.2754 -1.4306 H 1 noname 0.0579 60 H33 -4.5619 1.9225 -1.2163 H 1 noname 0.0428 61 H34 -3.4905 0.5318 -1.5033 H 1 noname 0.0428 62 H35 -3.3500 0.6068 -5.1362 H 1 noname 0.0428 63 H36 -2.7808 -0.1409 -3.6251 H 1 noname 0.0428 64 H37 -5.2595 1.5170 -3.3742 H 1 noname 0.0292 65 H38 -3.7921 2.3910 -3.7642 H 1 noname 0.0292 66 H39 -2.2744 -0.9434 -0.3810 H 1 noname 0.0619 67 H40 -1.3651 -1.7953 -2.9656 H 1 noname 0.0619 @BOND 1 1 9 1 2 1 23 1 3 1 56 1 4 2 10 1 5 2 24 1 6 2 58 1 7 3 5 1 8 3 7 1 9 3 13 1 10 3 28 1 11 4 6 1 12 4 8 1 13 4 14 1 14 4 29 1 15 5 11 1 16 5 15 1 17 5 30 1 18 6 12 1 19 6 16 1 20 6 31 1 21 7 9 1 22 7 21 1 23 7 32 1 24 8 10 1 25 8 22 1 26 8 33 1 27 9 11 1 28 9 34 1 29 10 12 1 30 10 35 1 31 11 36 1 32 11 37 1 33 12 38 1 34 12 39 1 35 13 17 1 36 13 40 1 37 13 41 1 38 14 18 1 39 14 42 1 40 14 43 1 41 15 19 1 42 15 44 1 43 15 45 1 44 16 20 1 45 16 46 1 46 16 47 1 47 17 19 1 48 17 48 1 49 17 49 1 50 18 20 1 51 18 50 1 52 18 51 1 53 19 52 1 54 19 53 1 55 20 54 1 56 20 55 1 57 21 26 2 58 21 57 1 59 22 27 2 60 22 59 1 61 23 25 1 62 23 60 1 63 23 61 1 64 24 25 1 65 24 62 1 66 24 63 1 67 25 64 1 68 25 65 1 69 26 27 1 70 26 66 1 71 27 67 1 @SUBSTRUCTURE 1 noname 1