@MOLECULE 76961836 82 81 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8246 2.7464 -0.1951 O.3 1 noname -0.2071 2 O2 -5.8927 3.6013 0.0593 O.2 1 noname -0.2542 3 C1 -4.4520 8.5888 -0.8914 C.3 1 noname -0.0533 4 C2 -3.8778 9.9317 -0.4355 C.3 1 noname -0.0533 5 C3 0.5060 0.5379 -0.8673 C.3 1 noname -0.0532 6 C4 -3.9923 7.4866 0.0650 C.3 1 noname -0.0528 7 C5 2.0212 0.7321 -0.7803 C.3 1 noname -0.0533 8 C6 -4.3374 11.0340 -1.3918 C.3 1 noname -0.0533 9 C7 -0.1986 1.8294 -0.4473 C.3 1 noname -0.0511 10 C8 2.7258 -0.5594 -1.2003 C.3 1 noname -0.0530 11 C9 -4.5665 6.1437 -0.3909 C.3 1 noname -0.0439 12 C10 -3.7632 12.3769 -0.9359 C.3 1 noname -0.0535 13 C11 -1.7137 1.6352 -0.5343 C.3 1 noname -0.0289 14 C12 4.2410 -0.3652 -1.1133 C.3 1 noname -0.0498 15 C13 -4.1069 5.0414 0.5655 C.3 1 noname 0.0337 16 C14 -4.2228 13.4792 -1.8923 C.3 1 noname -0.0561 17 C15 -2.4184 2.9267 -0.1144 C.3 1 noname 0.0564 18 C16 4.9456 -1.6567 -1.5332 C.3 1 noname -0.0350 19 C17 -4.6548 3.7600 0.1304 C.2 1 noname 0.1399 20 C18 -3.6486 14.8221 -1.4364 C.3 1 noname -0.0654 21 C19 6.3617 -1.4752 -1.4519 C.2 1 noname -0.0870 22 C20 4.5473 -6.9560 -2.1120 C.3 1 noname -0.0498 23 C21 7.1797 -2.4737 -1.7726 C.2 1 noname -0.0859 24 C22 3.6494 -7.3008 -3.3018 C.3 1 noname -0.0532 25 C23 5.8523 -6.3394 -2.6198 C.3 1 noname -0.0350 26 C24 6.6430 -3.7288 -2.1987 C.3 1 noname -0.0169 27 C25 2.3444 -7.9175 -2.7940 C.3 1 noname -0.0561 28 C26 6.6915 -6.0170 -1.5078 C.2 1 noname -0.0870 29 C27 7.0726 -4.7590 -1.3049 C.2 1 noname -0.0859 30 C28 1.4464 -8.2623 -3.9838 C.3 1 noname -0.0654 31 H1 -5.5408 8.6401 -0.8903 H 1 noname 0.0266 32 H2 -4.0997 8.3662 -1.8986 H 1 noname 0.0266 33 H3 -4.2301 10.1544 0.5717 H 1 noname 0.0266 34 H4 -2.7890 9.8805 -0.4365 H 1 noname 0.0266 35 H5 0.2049 -0.2727 -0.2036 H 1 noname 0.0266 36 H6 0.2298 0.2900 -1.8921 H 1 noname 0.0266 37 H7 -4.3446 7.7092 1.0722 H 1 noname 0.0267 38 H8 -2.9036 7.4353 0.0639 H 1 noname 0.0267 39 H9 2.2974 0.9800 0.2446 H 1 noname 0.0266 40 H10 2.3223 1.5426 -1.4440 H 1 noname 0.0266 41 H11 -5.4262 11.0852 -1.3908 H 1 noname 0.0266 42 H12 -3.9851 10.8114 -2.3990 H 1 noname 0.0266 43 H13 0.0777 2.0773 0.5775 H 1 noname 0.0267 44 H14 0.1025 2.6399 -1.1110 H 1 noname 0.0267 45 H15 2.4247 -1.3699 -0.5366 H 1 noname 0.0267 46 H16 2.4496 -0.8073 -2.2251 H 1 noname 0.0267 47 H17 -5.6553 6.1949 -0.3899 H 1 noname 0.0272 48 H18 -4.2143 5.9210 -1.3981 H 1 noname 0.0272 49 H19 -4.1155 12.5995 0.0713 H 1 noname 0.0266 50 H20 -2.6744 12.3257 -0.9370 H 1 noname 0.0266 51 H21 -2.0149 0.8246 0.1293 H 1 noname 0.0290 52 H22 -1.9900 1.3873 -1.5592 H 1 noname 0.0290 53 H23 4.5172 -0.1173 -0.0884 H 1 noname 0.0270 54 H24 4.5421 0.4454 -1.7769 H 1 noname 0.0270 55 H25 -4.4592 5.2641 1.5726 H 1 noname 0.0372 56 H26 -3.0181 4.9902 0.5644 H 1 noname 0.0372 57 H27 -5.3116 13.5304 -1.8912 H 1 noname 0.0264 58 H28 -3.8705 13.2565 -2.8995 H 1 noname 0.0264 59 H29 -2.1421 3.1746 0.9105 H 1 noname 0.0573 60 H30 -2.1173 3.7372 -0.7780 H 1 noname 0.0573 61 H31 4.6445 -2.4672 -0.8696 H 1 noname 0.0309 62 H32 4.6694 -1.9046 -2.5581 H 1 noname 0.0309 63 H33 -3.9761 15.6073 -2.1177 H 1 noname 0.0230 64 H34 -4.0009 15.0447 -0.4292 H 1 noname 0.0230 65 H35 -2.5598 14.7708 -1.4374 H 1 noname 0.0230 66 H36 6.7333 -0.6062 -1.1569 H 1 noname 0.0572 67 H37 4.0359 -6.2428 -1.4655 H 1 noname 0.0270 68 H38 4.7688 -7.8627 -1.5491 H 1 noname 0.0270 69 H39 8.1601 -2.3480 -1.7163 H 1 noname 0.0575 70 H40 3.4279 -6.3941 -3.8647 H 1 noname 0.0266 71 H41 4.1608 -8.0140 -3.9483 H 1 noname 0.0266 72 H42 5.6308 -5.4326 -3.1827 H 1 noname 0.0309 73 H43 6.3637 -7.0525 -3.2663 H 1 noname 0.0309 74 H44 5.5542 -3.6776 -2.1977 H 1 noname 0.0353 75 H45 6.9953 -3.9515 -3.2059 H 1 noname 0.0353 76 H46 1.8330 -7.2043 -2.1475 H 1 noname 0.0264 77 H47 2.5659 -8.8242 -2.2311 H 1 noname 0.0264 78 H48 6.9889 -6.7303 -0.8889 H 1 noname 0.0572 79 H49 7.6536 -4.5359 -0.5350 H 1 noname 0.0575 80 H50 0.5168 -8.7016 -3.6221 H 1 noname 0.0230 81 H51 1.2249 -7.3556 -4.5467 H 1 noname 0.0230 82 H52 1.9579 -8.9755 -4.6303 H 1 noname 0.0230 @BOND 1 1 17 1 2 1 19 1 3 2 19 2 4 3 4 1 5 3 6 1 6 3 31 1 7 3 32 1 8 4 8 1 9 4 33 1 10 4 34 1 11 5 7 1 12 5 9 1 13 5 35 1 14 5 36 1 15 6 11 1 16 6 37 1 17 6 38 1 18 7 10 1 19 7 39 1 20 7 40 1 21 8 12 1 22 8 41 1 23 8 42 1 24 9 13 1 25 9 43 1 26 9 44 1 27 10 14 1 28 10 45 1 29 10 46 1 30 11 15 1 31 11 47 1 32 11 48 1 33 12 16 1 34 12 49 1 35 12 50 1 36 13 17 1 37 13 51 1 38 13 52 1 39 14 18 1 40 14 53 1 41 14 54 1 42 15 19 1 43 15 55 1 44 15 56 1 45 16 20 1 46 16 57 1 47 16 58 1 48 17 59 1 49 17 60 1 50 18 21 1 51 18 61 1 52 18 62 1 53 20 63 1 54 20 64 1 55 20 65 1 56 21 23 2 57 21 66 1 58 22 24 1 59 22 25 1 60 22 67 1 61 22 68 1 62 23 26 1 63 23 69 1 64 24 27 1 65 24 70 1 66 24 71 1 67 25 28 1 68 25 72 1 69 25 73 1 70 26 29 1 71 26 74 1 72 26 75 1 73 27 30 1 74 27 76 1 75 27 77 1 76 28 29 2 77 28 78 1 78 29 79 1 79 30 80 1 80 30 81 1 81 30 82 1 @SUBSTRUCTURE 1 noname 1