@MOLECULE 66587092 66 68 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1070 0.8320 -1.0649 O.3 1 noname -0.2058 2 O2 2.1990 -2.3959 1.0424 O.3 1 noname -0.2091 3 O3 -1.3152 1.5046 -0.0631 O.2 1 noname -0.2567 4 O4 0.4568 -3.7646 1.7243 O.2 1 noname -0.2570 5 O5 3.1160 2.7322 -1.7736 O.3 1 noname -0.2257 6 O6 3.8074 3.4346 -0.1483 O.2 1 noname -0.2568 7 N1 -1.5658 -2.9073 -1.7211 N.3 1 noname -0.0460 8 N2 -5.5998 3.4507 -1.6497 N.3 1 noname -0.2997 9 N3 2.8012 3.0346 -0.5810 N.2 1 noname -0.2087 10 C1 0.0646 -1.0587 -0.5980 C.3 1 noname 0.0486 11 C2 -1.3040 -0.6678 -1.0545 C.2 1 noname 0.0728 12 C3 0.1320 -2.4931 -0.1511 C.2 1 noname 0.0725 13 C4 0.8066 -0.0139 0.2133 C.2 1 noname -0.0346 14 C5 -1.9958 -1.6166 -1.7854 C.2 1 noname -0.0548 15 C6 -0.5840 -3.3789 -0.9026 C.2 1 noname -0.0548 16 C7 -1.8353 0.5857 -0.7435 C.2 1 noname 0.1071 17 C8 1.4195 1.0566 -0.4840 C.2 1 noname -0.0028 18 C9 0.8377 0.0416 1.6286 C.2 1 noname -0.0560 19 C10 -3.2054 -1.4877 -2.6461 C.3 1 noname -0.0289 20 C11 0.9347 -2.9219 0.9168 C.2 1 noname 0.1060 21 C12 -0.3714 -4.8399 -0.9350 C.3 1 noname -0.0289 22 C13 -5.0466 2.0847 -1.7390 C.3 1 noname 0.0225 23 C14 -3.7271 2.0714 -0.9407 C.3 1 noname 0.0695 24 C15 2.2089 2.0559 0.1386 C.2 1 noname 0.0201 25 C16 1.6138 1.0016 2.2922 C.2 1 noname -0.0447 26 C17 2.2808 1.9941 1.5566 C.2 1 noname -0.0103 27 C18 -7.0266 3.4819 -2.1059 C.3 1 noname 0.0232 28 C19 -7.7387 4.7347 -1.7261 C.2 1 noname -0.0487 29 C20 -4.7050 4.4704 -2.3503 C.3 1 noname -0.0129 30 C21 -8.9679 5.0433 -2.3462 C.2 1 noname -0.0531 31 C22 -7.1585 5.6792 -0.8323 C.2 1 noname -0.0531 32 C23 3.2404 -2.8056 1.9313 C.3 1 noname 0.0457 33 C24 -9.5539 6.3073 -2.1236 C.2 1 noname -0.0595 34 C25 -7.6612 6.9804 -0.7201 C.2 1 noname -0.0595 35 C26 -8.8895 7.2810 -1.3367 C.2 1 noname -0.0613 36 H1 0.6460 -1.0905 -1.5417 H 1 noname 0.0457 37 H2 -2.0650 -3.5808 -2.2429 H 1 noname 0.1335 38 H3 1.2390 1.1189 -1.4856 H 1 noname 0.0659 39 H4 0.3146 -0.6182 2.2005 H 1 noname 0.0625 40 H5 -3.9897 -2.1146 -2.2242 H 1 noname 0.0290 41 H6 -3.6659 -0.5002 -2.7853 H 1 noname 0.0290 42 H7 -3.0003 -1.7586 -3.6831 H 1 noname 0.0290 43 H8 -1.3079 -5.2977 -0.6338 H 1 noname 0.0290 44 H9 -0.0803 -5.1878 -1.9370 H 1 noname 0.0290 45 H10 0.4155 -5.2110 -0.2707 H 1 noname 0.0290 46 H11 -5.6992 1.3041 -1.3205 H 1 noname 0.0454 47 H12 -4.9162 1.8259 -2.7958 H 1 noname 0.0454 48 H13 -3.8844 2.2889 0.1045 H 1 noname 0.0586 49 H14 -2.9955 2.7553 -1.3661 H 1 noname 0.0586 50 H15 1.7170 0.9602 3.3087 H 1 noname 0.0623 51 H16 2.8474 2.6544 2.0851 H 1 noname 0.0656 52 H17 -7.6397 2.6675 -1.7057 H 1 noname 0.0481 53 H18 -7.0146 3.3332 -3.1925 H 1 noname 0.0481 54 H19 -5.0440 5.5054 -2.2648 H 1 noname 0.0394 55 H20 -4.6078 4.2057 -3.4032 H 1 noname 0.0394 56 H21 -3.7017 4.3744 -1.9353 H 1 noname 0.0394 57 H22 -9.4275 4.3524 -2.9581 H 1 noname 0.0626 58 H23 -6.3134 5.4583 -0.2991 H 1 noname 0.0626 59 H24 3.5132 -1.9729 2.5796 H 1 noname 0.0536 60 H25 2.8917 -3.6403 2.5393 H 1 noname 0.0536 61 H26 4.1106 -3.1160 1.3529 H 1 noname 0.0536 62 H27 -10.4880 6.4941 -2.5006 H 1 noname 0.0622 63 H28 -7.1181 7.7044 -0.2265 H 1 noname 0.0622 64 H29 -9.3123 8.2023 -1.1817 H 1 noname 0.0622 65 H30 3.4390 3.5319 -2.2390 H 1 noname 0.2597 66 H31 2.1952 3.7437 -0.6074 H 1 noname 0.2774 @BOND 1 1 16 1 2 1 23 1 3 2 20 1 4 2 32 1 5 3 16 2 6 4 20 2 7 5 9 1 8 5 65 1 9 6 9 2 10 7 14 1 11 7 15 1 12 7 37 1 13 8 22 1 14 8 27 1 15 8 29 1 16 9 24 1 17 9 66 1 18 10 11 1 19 10 12 1 20 10 13 1 21 10 36 1 22 11 14 2 23 11 16 1 24 12 15 2 25 12 20 1 26 13 17 2 27 13 18 1 28 14 19 1 29 15 21 1 30 17 24 1 31 17 38 1 32 18 25 2 33 18 39 1 34 19 40 1 35 19 41 1 36 19 42 1 37 21 43 1 38 21 44 1 39 21 45 1 40 22 23 1 41 22 46 1 42 22 47 1 43 23 48 1 44 23 49 1 45 24 26 2 46 25 26 1 47 25 50 1 48 26 51 1 49 27 28 1 50 27 52 1 51 27 53 1 52 28 30 2 53 28 31 1 54 29 54 1 55 29 55 1 56 29 56 1 57 30 33 1 58 30 57 1 59 31 34 2 60 31 58 1 61 32 59 1 62 32 60 1 63 32 61 1 64 33 35 2 65 33 62 1 66 34 35 1 67 34 63 1 68 35 64 1 @SUBSTRUCTURE 1 noname 1