@MOLECULE 71587487 90 89 1 SMALL USER_CHARGES @ATOM 1 O1 5.1861 -2.3395 -0.3024 O.3 1 noname -0.2069 2 O2 3.5372 -3.8014 0.1627 O.2 1 noname -0.2542 3 C1 7.5768 -2.6197 -0.1947 C.3 1 noname -0.0172 4 C2 8.6827 -3.4941 0.3998 C.3 1 noname -0.0482 5 C3 7.7470 -1.1798 0.2940 C.3 1 noname -0.0482 6 C4 8.5125 -4.9339 -0.0889 C.3 1 noname -0.0529 7 C5 6.2125 -3.1510 0.2493 C.3 1 noname 0.0592 8 C6 9.1114 -0.6485 -0.1500 C.3 1 noname -0.0532 9 C7 9.6184 -5.8083 0.5056 C.3 1 noname -0.0533 10 C8 9.4482 -7.2482 0.0169 C.3 1 noname -0.0535 11 C9 9.2816 0.7913 0.3387 C.3 1 noname -0.0561 12 C10 10.5541 -8.1226 0.6114 C.3 1 noname -0.0561 13 C11 0.4904 -1.0032 0.3428 C.3 1 noname -0.0528 14 C12 1.5247 -2.1300 0.3035 C.3 1 noname -0.0439 15 C13 10.6459 1.3227 -0.1053 C.3 1 noname -0.0654 16 C14 -0.8890 -1.5878 0.6530 C.3 1 noname -0.0533 17 C15 2.9042 -1.5454 -0.0068 C.3 1 noname 0.0337 18 C16 3.8912 -2.6206 -0.0443 C.2 1 noname 0.1400 19 C17 -1.9233 -0.4611 0.6923 C.3 1 noname -0.0530 20 C18 -3.3028 -1.0456 1.0025 C.3 1 noname -0.0498 21 C19 10.3839 -9.5624 0.1227 C.3 1 noname -0.0654 22 C20 -7.2550 4.7396 3.5240 C.3 1 noname -0.0533 23 C21 -6.8131 3.9948 2.2627 C.3 1 noname -0.0530 24 C22 -6.9752 2.4886 2.4767 C.3 1 noname -0.0498 25 C23 -7.0930 6.2459 3.3100 C.3 1 noname -0.0533 26 C24 -4.3371 0.0811 1.0418 C.3 1 noname -0.0350 27 C25 -6.5333 1.7438 1.2154 C.3 1 noname -0.0350 28 C26 -7.5349 6.9907 4.5713 C.3 1 noname -0.0535 29 C27 -5.6264 -0.4653 1.3318 C.2 1 noname -0.0885 30 C28 -6.6847 0.3359 1.4154 C.2 1 noname -0.0885 31 C29 -7.3729 8.4969 4.3573 C.3 1 noname -0.0561 32 C30 -7.8148 9.2417 5.6186 C.3 1 noname -0.0654 33 H1 7.6397 -2.6440 -1.2826 H 1 noname 0.0326 34 H2 8.6198 -3.4698 1.4877 H 1 noname 0.0270 35 H3 9.6547 -3.1155 0.0835 H 1 noname 0.0270 36 H4 6.9592 -0.5569 -0.1295 H 1 noname 0.0270 37 H5 7.6841 -1.1555 1.3819 H 1 noname 0.0270 38 H6 7.5405 -5.3124 0.2274 H 1 noname 0.0267 39 H7 8.5754 -4.9582 -1.1768 H 1 noname 0.0267 40 H8 6.0912 -4.1768 -0.0988 H 1 noname 0.0575 41 H9 6.1496 -3.1267 1.3372 H 1 noname 0.0575 42 H10 9.1743 -0.6728 -1.2379 H 1 noname 0.0266 43 H11 9.8992 -1.2714 0.2735 H 1 noname 0.0266 44 H12 9.5555 -5.7840 1.5935 H 1 noname 0.0266 45 H13 10.5904 -5.4298 0.1893 H 1 noname 0.0266 46 H14 8.4762 -7.6267 0.3332 H 1 noname 0.0266 47 H15 9.5111 -7.2725 -1.0710 H 1 noname 0.0266 48 H16 8.4937 1.4143 -0.0848 H 1 noname 0.0264 49 H17 9.2187 0.8156 1.4266 H 1 noname 0.0264 50 H18 10.4912 -8.0983 1.6993 H 1 noname 0.0264 51 H19 11.5261 -7.7440 0.2951 H 1 noname 0.0264 52 H20 0.4631 -0.5012 -0.6243 H 1 noname 0.0267 53 H21 0.7636 -0.2861 1.1168 H 1 noname 0.0267 54 H22 1.2516 -2.8471 -0.4706 H 1 noname 0.0272 55 H23 1.5520 -2.6320 1.2706 H 1 noname 0.0272 56 H24 10.7672 2.3485 0.2428 H 1 noname 0.0230 57 H25 10.7088 1.2984 -1.1932 H 1 noname 0.0230 58 H26 11.4338 0.6997 0.3182 H 1 noname 0.0230 59 H27 -1.1622 -2.3049 -0.1211 H 1 noname 0.0266 60 H28 -0.8618 -2.0899 1.6201 H 1 noname 0.0266 61 H29 2.8769 -1.0433 -0.9739 H 1 noname 0.0372 62 H30 3.1774 -0.8283 0.7673 H 1 noname 0.0372 63 H31 -1.9506 0.0410 -0.2748 H 1 noname 0.0267 64 H32 -1.6502 0.2561 1.4664 H 1 noname 0.0267 65 H33 -3.5760 -1.7628 0.2285 H 1 noname 0.0270 66 H34 -3.2755 -1.5477 1.9697 H 1 noname 0.0270 67 H35 -8.3006 4.5126 3.7325 H 1 noname 0.0266 68 H36 -6.6398 4.4241 4.3666 H 1 noname 0.0266 69 H37 -7.4284 4.3103 1.4201 H 1 noname 0.0267 70 H38 -5.7676 4.2218 2.0543 H 1 noname 0.0267 71 H39 11.1717 -10.1853 0.5462 H 1 noname 0.0230 72 H40 9.4119 -9.9409 0.4390 H 1 noname 0.0230 73 H41 10.4468 -9.5867 -0.9652 H 1 noname 0.0230 74 H42 -7.7083 6.5614 2.4674 H 1 noname 0.0266 75 H43 -6.0475 6.4728 3.1015 H 1 noname 0.0266 76 H44 -8.0207 2.2616 2.6852 H 1 noname 0.0270 77 H45 -6.3599 2.1730 3.3193 H 1 noname 0.0270 78 H46 -4.3644 0.5832 0.0747 H 1 noname 0.0309 79 H47 -4.0639 0.7983 1.8159 H 1 noname 0.0309 80 H48 -7.1485 2.0593 0.3728 H 1 noname 0.0309 81 H49 -5.4877 1.9707 1.0070 H 1 noname 0.0309 82 H50 -8.5805 6.7637 4.7798 H 1 noname 0.0266 83 H51 -6.9196 6.6751 5.4139 H 1 noname 0.0266 84 H52 -5.7313 -1.4399 1.4703 H 1 noname 0.0572 85 H53 -7.5773 -0.0423 1.6162 H 1 noname 0.0572 86 H54 -7.9882 8.8125 3.5147 H 1 noname 0.0264 87 H55 -6.3274 8.7239 4.1488 H 1 noname 0.0264 88 H56 -7.6994 10.3148 5.4661 H 1 noname 0.0230 89 H57 -8.8603 9.0148 5.8270 H 1 noname 0.0230 90 H58 -7.1995 8.9262 6.4612 H 1 noname 0.0230 @BOND 1 1 7 1 2 1 18 1 3 2 18 2 4 3 4 1 5 3 5 1 6 3 7 1 7 3 33 1 8 4 6 1 9 4 34 1 10 4 35 1 11 5 8 1 12 5 36 1 13 5 37 1 14 6 9 1 15 6 38 1 16 6 39 1 17 7 40 1 18 7 41 1 19 8 11 1 20 8 42 1 21 8 43 1 22 9 10 1 23 9 44 1 24 9 45 1 25 10 12 1 26 10 46 1 27 10 47 1 28 11 15 1 29 11 48 1 30 11 49 1 31 12 21 1 32 12 50 1 33 12 51 1 34 13 14 1 35 13 16 1 36 13 52 1 37 13 53 1 38 14 17 1 39 14 54 1 40 14 55 1 41 15 56 1 42 15 57 1 43 15 58 1 44 16 19 1 45 16 59 1 46 16 60 1 47 17 18 1 48 17 61 1 49 17 62 1 50 19 20 1 51 19 63 1 52 19 64 1 53 20 26 1 54 20 65 1 55 20 66 1 56 21 71 1 57 21 72 1 58 21 73 1 59 22 23 1 60 22 25 1 61 22 67 1 62 22 68 1 63 23 24 1 64 23 69 1 65 23 70 1 66 24 27 1 67 24 76 1 68 24 77 1 69 25 28 1 70 25 74 1 71 25 75 1 72 26 29 1 73 26 78 1 74 26 79 1 75 27 30 1 76 27 80 1 77 27 81 1 78 28 31 1 79 28 82 1 80 28 83 1 81 29 30 2 82 29 84 1 83 30 85 1 84 31 32 1 85 31 86 1 86 31 87 1 87 32 88 1 88 32 89 1 89 32 90 1 @SUBSTRUCTURE 1 noname 1