@MOLECULE 73425385 72 72 1 SMALL USER_CHARGES @ATOM 1 O1 2.6812 -0.2585 1.2134 O.3 1 noname -0.3821 2 O2 3.3215 2.0824 -0.3939 O.3 1 noname -0.3867 3 O3 -5.1114 11.4570 10.3739 O.3 1 noname -0.2120 4 O4 -3.1123 11.5670 11.4053 O.2 1 noname -0.2611 5 C1 0.4680 -0.4284 0.1972 C.3 1 noname 0.0000 6 C2 1.7138 0.4802 0.4821 C.3 1 noname 0.1165 7 C3 2.3791 1.0950 -0.7856 C.3 1 noname 0.0948 8 C4 -0.2961 -0.2110 -1.1562 C.3 1 noname -0.0448 9 C5 1.3932 1.7031 -1.8383 C.3 1 noname -0.0212 10 C6 -0.0840 1.1905 -1.8079 C.3 1 noname -0.0498 11 C7 0.8695 -1.8992 0.3257 C.3 1 noname -0.0567 12 C8 -0.5050 -0.1346 1.3408 C.3 1 noname -0.0567 13 C9 3.1136 -0.0611 -1.4674 C.3 1 noname -0.0329 14 C10 1.2244 1.5877 1.2431 C.2 1 noname -0.0528 15 C11 1.6856 1.8062 2.4713 C.2 1 noname -0.0548 16 C12 1.2305 2.8362 3.1790 C.2 1 noname -0.0559 17 C13 2.0759 3.4717 4.1414 C.3 1 noname -0.0398 18 C14 -0.0110 3.2750 2.9917 C.2 1 noname -0.0579 19 C15 -0.4661 4.3050 3.6994 C.2 1 noname -0.0594 20 C16 -1.7075 4.7439 3.5121 C.2 1 noname -0.0578 21 C17 -2.1627 5.7739 4.2198 C.2 1 noname -0.0563 22 C18 -3.1479 6.6463 3.6603 C.3 1 noname -0.0398 23 C19 -1.7015 5.9924 5.4480 C.2 1 noname -0.0581 24 C20 -2.1566 7.0224 6.1558 C.2 1 noname -0.0605 25 C21 -1.6954 7.2409 7.3840 C.2 1 noname -0.0605 26 C22 -2.1506 8.2709 8.0917 C.2 1 noname -0.0573 27 C23 -1.6894 8.4894 9.3199 C.2 1 noname -0.0492 28 C24 -0.7042 7.6170 9.8795 C.3 1 noname -0.0398 29 C25 -2.1445 9.5194 10.0277 C.2 1 noname -0.0176 30 C26 -3.3859 9.9583 9.8403 C.2 1 noname 0.0571 31 C27 -3.8513 11.0115 10.5641 C.2 1 noname 0.0941 32 C28 -5.4189 12.8276 10.5819 C.3 1 noname 0.0456 33 H1 -1.3615 -0.3833 -1.0037 H 1 noname 0.0273 34 H2 0.1246 -0.9329 -1.8562 H 1 noname 0.0273 35 H3 1.4023 2.7902 -1.7591 H 1 noname 0.0297 36 H4 1.8210 1.4513 -2.8087 H 1 noname 0.0297 37 H5 -0.7129 1.9244 -1.3040 H 1 noname 0.0268 38 H6 -0.4749 1.1723 -2.8252 H 1 noname 0.0268 39 H7 -1.4065 -0.7340 1.2138 H 1 noname 0.0237 40 H8 -0.7678 0.9232 1.3316 H 1 noname 0.0237 41 H9 -0.0340 -0.3837 2.2917 H 1 noname 0.0237 42 H10 0.0035 -2.5308 0.1277 H 1 noname 0.0237 43 H11 1.2347 -2.0893 1.3350 H 1 noname 0.0237 44 H12 1.6563 -2.1253 -0.3940 H 1 noname 0.0237 45 H13 2.3934 -0.8214 -1.7696 H 1 noname 0.0261 46 H14 3.6398 0.3108 -2.3466 H 1 noname 0.0261 47 H15 3.8311 -0.4964 -0.7718 H 1 noname 0.0261 48 H16 0.5424 2.1917 0.8557 H 1 noname 0.0607 49 H17 3.4597 0.3094 1.3914 H 1 noname 0.2114 50 H18 3.7400 2.4690 -1.1913 H 1 noname 0.2109 51 H19 2.3676 1.2022 2.8587 H 1 noname 0.0623 52 H20 2.3766 2.7456 4.8967 H 1 noname 0.0279 53 H21 1.5339 4.2884 4.6181 H 1 noname 0.0279 54 H22 2.9617 3.8655 3.6431 H 1 noname 0.0279 55 H23 -0.5963 2.8351 2.3254 H 1 noname 0.0625 56 H24 0.1192 4.7450 4.3657 H 1 noname 0.0622 57 H25 -2.2929 4.3039 2.8458 H 1 noname 0.0625 58 H26 -4.0446 6.0752 3.4200 H 1 noname 0.0279 59 H27 -3.3955 7.4250 4.3817 H 1 noname 0.0279 60 H28 -2.7545 7.1039 2.7525 H 1 noname 0.0279 61 H29 -1.0194 5.3884 5.8354 H 1 noname 0.0625 62 H30 -2.8387 7.6264 5.7684 H 1 noname 0.0622 63 H31 -1.0134 6.6369 7.7714 H 1 noname 0.0622 64 H32 -2.8326 8.8749 7.7043 H 1 noname 0.0625 65 H33 -1.0976 7.1594 10.7872 H 1 noname 0.0279 66 H34 -0.4566 6.8383 9.1580 H 1 noname 0.0279 67 H35 0.1925 8.1881 10.1198 H 1 noname 0.0279 68 H36 -1.5592 9.9594 10.6940 H 1 noname 0.0627 69 H37 -3.9713 9.5183 9.1741 H 1 noname 0.0686 70 H38 -6.4768 12.9972 10.3810 H 1 noname 0.0536 71 H39 -5.1974 13.0970 11.6145 H 1 noname 0.0536 72 H40 -4.8186 13.4407 9.9096 H 1 noname 0.0536 @BOND 1 6 1 1 2 1 49 1 3 7 2 1 4 2 50 1 5 3 31 1 6 3 32 1 7 4 31 2 8 5 6 1 9 5 8 1 10 5 11 1 11 5 12 1 12 6 7 1 13 6 14 1 14 7 9 1 15 7 13 1 16 8 10 1 17 8 33 1 18 8 34 1 19 9 10 1 20 9 35 1 21 9 36 1 22 10 37 1 23 10 38 1 24 11 42 1 25 11 43 1 26 11 44 1 27 12 39 1 28 12 40 1 29 12 41 1 30 13 45 1 31 13 46 1 32 13 47 1 33 14 15 2 34 14 48 1 35 15 16 1 36 15 51 1 37 16 17 1 38 16 18 2 39 17 52 1 40 17 53 1 41 17 54 1 42 18 19 1 43 18 55 1 44 19 20 2 45 19 56 1 46 20 21 1 47 20 57 1 48 21 22 1 49 21 23 2 50 22 58 1 51 22 59 1 52 22 60 1 53 23 24 1 54 23 61 1 55 24 25 2 56 24 62 1 57 25 26 1 58 25 63 1 59 26 27 2 60 26 64 1 61 27 28 1 62 27 29 1 63 28 65 1 64 28 66 1 65 28 67 1 66 29 30 2 67 29 68 1 68 30 31 1 69 30 69 1 70 32 70 1 71 32 71 1 72 32 72 1 @SUBSTRUCTURE 1 noname 1