@MOLECULE 91810698 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3411 0.4474 0.3208 O.3 1 noname -0.3321 2 O2 -4.0404 -0.4760 2.4614 O.3 1 noname -0.3430 3 O3 -1.8040 -1.8842 -3.5762 O.3 1 noname -0.3926 4 O4 -6.4222 -0.3754 -1.2518 O.2 1 noname -0.2770 5 O5 -5.2941 2.8914 1.5514 O.3 1 noname -0.3877 6 O6 -6.9986 -2.3798 1.6237 O.3 1 noname -0.3883 7 O7 3.3073 2.5028 -1.2232 O.2 1 noname -0.3034 8 C1 -3.5486 -1.5476 -0.8479 C.3 1 noname 0.0122 9 C2 -2.2682 -1.5924 0.0848 C.3 1 noname -0.0268 10 C3 -0.9022 -1.9328 -0.6132 C.3 1 noname -0.0311 11 C4 -4.6078 -0.9750 0.1776 C.3 1 noname 0.1635 12 C5 -0.7192 -0.7445 -1.6526 C.3 1 noname 0.0005 13 C6 -2.7512 -2.2503 1.3741 C.3 1 noname -0.0195 14 C7 -4.1130 -1.5645 1.5568 C.3 1 noname 0.0980 15 C8 -3.2955 -0.6469 -2.0988 C.3 1 noname -0.0177 16 C9 -1.8806 -0.7555 -2.7131 C.3 1 noname 0.0590 17 C10 0.7506 -0.5241 -2.1965 C.3 1 noname 0.0127 18 C11 0.2592 -2.0169 0.4274 C.3 1 noname -0.0459 19 C12 -3.9793 -2.9189 -1.4768 C.3 1 noname -0.0560 20 C13 1.6553 -1.8111 -0.1709 C.3 1 noname -0.0304 21 C14 -6.0750 -1.0369 -0.2412 C.2 1 noname 0.1763 22 C15 1.6861 -0.6132 -1.0274 C.2 1 noname -0.0294 23 C16 -4.1688 0.7429 1.7180 C.3 1 noname 0.1850 24 C17 1.2095 -1.5274 -3.2875 C.3 1 noname -0.0519 25 C18 0.7645 0.8056 -2.8587 C.2 1 noname -0.0395 26 C19 -5.3039 1.6616 2.2640 C.3 1 noname 0.1048 27 C20 -7.1880 -1.7631 0.3672 C.3 1 noname 0.1049 28 C21 2.5142 0.4174 -0.7270 C.2 1 noname 0.0214 29 C22 1.5748 1.8014 -2.4789 C.2 1 noname 0.0163 30 C23 2.4844 1.5942 -1.4686 C.2 1 noname 0.0640 31 C24 -6.7349 1.1312 2.2148 C.3 1 noname -0.0248 32 C25 -7.6770 2.1439 2.8690 C.3 1 noname -0.0627 33 H1 -2.0676 -0.5940 0.4943 H 1 noname 0.0313 34 H2 -0.9758 -2.9051 -1.1146 H 1 noname 0.0310 35 H3 -0.8711 0.1800 -1.0713 H 1 noname 0.0344 36 H4 -2.9011 -3.3164 1.2039 H 1 noname 0.0297 37 H5 -2.0737 -2.1178 2.2177 H 1 noname 0.0297 38 H6 -4.7335 -2.3533 1.9658 H 1 noname 0.0640 39 H7 -4.0411 -0.8679 -2.8626 H 1 noname 0.0300 40 H8 -3.3874 0.3807 -1.7471 H 1 noname 0.0300 41 H9 -1.8462 0.1249 -3.3359 H 1 noname 0.0603 42 H10 0.2208 -2.9794 0.9377 H 1 noname 0.0273 43 H11 0.1032 -1.1917 1.1222 H 1 noname 0.0273 44 H12 -4.8647 -2.7727 -2.0956 H 1 noname 0.0237 45 H13 -4.2053 -3.6286 -0.6810 H 1 noname 0.0237 46 H14 -3.1671 -3.3081 -2.0909 H 1 noname 0.0237 47 H15 1.9308 -2.6860 -0.7598 H 1 noname 0.0313 48 H16 2.3750 -1.7219 0.6428 H 1 noname 0.0313 49 H17 -3.2124 1.2744 1.8294 H 1 noname 0.0950 50 H18 2.2288 -1.2911 -3.5930 H 1 noname 0.0242 51 H19 0.5460 -1.4556 -4.1494 H 1 noname 0.0242 52 H20 1.1760 -2.5405 -2.8867 H 1 noname 0.0242 53 H21 0.1436 1.0307 -3.5997 H 1 noname 0.0586 54 H22 -2.5424 -1.8540 -4.2198 H 1 noname 0.2104 55 H23 -5.1007 1.8609 3.3160 H 1 noname 0.0653 56 H24 -8.0646 -1.1166 0.4082 H 1 noname 0.0647 57 H25 -7.4885 -2.5205 -0.3568 H 1 noname 0.0647 58 H26 3.1651 0.3950 0.0329 H 1 noname 0.0663 59 H27 1.5066 2.6912 -2.9285 H 1 noname 0.0660 60 H28 -7.0302 0.9782 1.1768 H 1 noname 0.0292 61 H29 -6.7901 0.1842 2.7516 H 1 noname 0.0292 62 H30 -4.4274 3.3324 1.6729 H 1 noname 0.2106 63 H31 -7.8282 -2.8236 1.8981 H 1 noname 0.2106 64 H32 -8.6985 1.7653 2.8338 H 1 noname 0.0231 65 H33 -7.6218 3.0909 2.3321 H 1 noname 0.0231 66 H34 -7.3817 2.2969 3.9070 H 1 noname 0.0231 @BOND 1 1 11 1 2 1 23 1 3 2 14 1 4 2 23 1 5 16 3 1 6 3 54 1 7 4 21 2 8 26 5 1 9 5 62 1 10 6 27 1 11 6 63 1 12 7 30 2 13 8 9 1 14 8 11 1 15 8 15 1 16 8 19 1 17 9 10 1 18 9 13 1 19 9 33 1 20 10 12 1 21 10 18 1 22 10 34 1 23 11 14 1 24 11 21 1 25 12 16 1 26 12 17 1 27 12 35 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 41 1 36 17 22 1 37 17 24 1 38 17 25 1 39 18 20 1 40 18 42 1 41 18 43 1 42 19 44 1 43 19 45 1 44 19 46 1 45 20 22 1 46 20 47 1 47 20 48 1 48 21 27 1 49 22 28 2 50 23 26 1 51 23 49 1 52 24 50 1 53 24 51 1 54 24 52 1 55 25 29 2 56 25 53 1 57 26 31 1 58 26 55 1 59 27 56 1 60 27 57 1 61 28 30 1 62 28 58 1 63 29 30 1 64 29 59 1 65 31 32 1 66 31 60 1 67 31 61 1 68 32 64 1 69 32 65 1 70 32 66 1 @SUBSTRUCTURE 1 noname 1