@MOLECULE 91667728 66 65 1 SMALL USER_CHARGES @ATOM 1 O1 1.3665 1.6661 3.2611 O.3 1 noname -0.3610 2 O2 -1.3604 0.8781 3.1174 O.3 1 noname -0.3874 3 O3 -2.5302 -0.4016 0.8422 O.3 1 noname -0.3878 4 O4 -1.7390 -2.0252 2.8979 O.3 1 noname -0.3934 5 O5 2.7619 2.5607 0.1838 O.2 1 noname -0.2986 6 O6 4.4570 2.8643 4.9126 O.2 1 noname -0.2861 7 O7 2.6792 -2.5594 -0.7523 O.2 1 noname -0.2972 8 O8 1.9817 5.7873 2.9627 O.2 1 noname -0.2901 9 O9 -0.0989 8.8185 2.7464 O.2 1 noname -0.2924 10 O10 4.6732 7.8501 8.3714 O.3 1 noname -0.2189 11 O11 3.1736 9.5027 8.0673 O.2 1 noname -0.2559 12 N1 1.7132 -0.5924 0.1470 N.3 1 noname -0.0724 13 N2 2.6098 3.9688 4.9902 N.3 1 noname -0.0629 14 N3 0.9464 6.9393 4.6229 N.3 1 noname -0.0665 15 N4 0.0464 10.3054 4.3775 N.3 1 noname -0.0852 16 C1 0.9651 0.6355 2.3002 C.3 1 noname 0.1095 17 C2 -0.5680 0.7085 1.9415 C.3 1 noname 0.1103 18 C3 1.9452 0.5370 1.0708 C.3 1 noname 0.0985 19 C4 -1.1404 -0.5023 1.1187 C.3 1 noname 0.1056 20 C5 2.7243 1.6719 3.8255 C.3 1 noname 0.1285 21 C6 -0.9583 -1.9086 1.7175 C.3 1 noname 0.0718 22 C7 1.8648 1.7523 0.3053 C.2 1 noname 0.1369 23 C8 3.2333 2.8319 4.6102 C.2 1 noname 0.0549 24 C9 3.0085 0.3709 4.6259 C.3 1 noname -0.0301 25 C10 1.2804 4.4513 4.7615 C.3 1 noname 0.0850 26 C11 1.4996 8.2499 4.3827 C.3 1 noname 0.0880 27 C12 2.8290 -1.3523 -0.4645 C.2 1 noname 0.0391 28 C13 1.3923 5.7768 4.0715 C.2 1 noname 0.0492 29 C14 2.1118 8.7082 5.7345 C.3 1 noname -0.0195 30 C15 0.6482 4.4549 6.1663 C.3 1 noname -0.0408 31 C16 3.2289 7.8244 6.3352 C.3 1 noname 0.0354 32 C17 4.1030 -0.6909 -0.7308 C.3 1 noname 0.0095 33 C18 0.4538 9.1400 3.8237 C.2 1 noname 0.0413 34 C19 3.6964 8.4450 7.6543 C.2 1 noname 0.1348 35 H1 1.0379 -0.2759 2.8792 H 1 noname 0.0653 36 H2 -0.7518 1.6180 1.3710 H 1 noname 0.0656 37 H3 2.9478 0.3991 1.4394 H 1 noname 0.0576 38 H4 -0.6620 -0.5296 0.1470 H 1 noname 0.0652 39 H5 3.3884 1.7388 2.9810 H 1 noname 0.0698 40 H6 -1.2809 -2.6565 0.9931 H 1 noname 0.0591 41 H7 0.0925 -2.0671 1.9598 H 1 noname 0.0591 42 H8 1.1797 -1.3001 0.6725 H 1 noname 0.1318 43 H9 0.9856 1.9500 -0.1725 H 1 noname 0.1060 44 H10 -1.1028 1.7095 3.5678 H 1 noname 0.2106 45 H11 4.0201 0.4065 5.0300 H 1 noname 0.0262 46 H12 2.2933 0.2840 5.4439 H 1 noname 0.0262 47 H13 2.9112 -0.4907 3.9653 H 1 noname 0.0262 48 H14 0.6619 3.8174 4.1372 H 1 noname 0.0563 49 H15 3.1952 4.5671 5.4815 H 1 noname 0.1319 50 H16 -2.7016 0.4108 0.3216 H 1 noname 0.2106 51 H17 2.3168 8.2225 3.6565 H 1 noname 0.0566 52 H18 1.3164 8.8373 6.4684 H 1 noname 0.0293 53 H19 2.5389 9.7016 5.5970 H 1 noname 0.0293 54 H20 0.2661 6.8858 5.3122 H 1 noname 0.1318 55 H21 -0.3798 4.8114 6.1011 H 1 noname 0.0251 56 H22 0.6569 3.4430 6.5713 H 1 noname 0.0251 57 H23 1.2201 5.1130 6.8204 H 1 noname 0.0251 58 H24 -1.6231 -2.9205 3.2791 H 1 noname 0.2101 59 H25 2.8393 6.8238 6.5224 H 1 noname 0.0373 60 H26 4.0702 7.6780 5.6578 H 1 noname 0.0373 61 H27 3.9441 0.1412 -1.4166 H 1 noname 0.0324 62 H28 4.5205 -0.3167 0.2040 H 1 noname 0.0324 63 H29 4.7957 -1.4035 -1.1785 H 1 noname 0.0324 64 H30 0.4371 10.6085 5.2119 H 1 noname 0.1271 65 H31 -0.6364 10.8376 3.9401 H 1 noname 0.1271 66 H32 4.6883 7.9392 9.3473 H 1 noname 0.2213 @BOND 1 16 1 1 2 20 1 1 3 17 2 1 4 2 44 1 5 19 3 1 6 3 50 1 7 4 21 1 8 4 58 1 9 5 22 2 10 6 23 2 11 7 27 2 12 8 28 2 13 9 33 2 14 10 34 1 15 10 66 1 16 11 34 2 17 18 12 1 18 12 27 1 19 12 42 1 20 13 23 1 21 25 13 1 22 13 49 1 23 26 14 1 24 14 28 1 25 14 54 1 26 15 33 1 27 15 64 1 28 15 65 1 29 16 17 1 30 16 18 1 31 16 35 1 32 17 19 1 33 17 36 1 34 18 22 1 35 18 37 1 36 19 21 1 37 19 38 1 38 20 23 1 39 20 24 1 40 20 39 1 41 21 40 1 42 21 41 1 43 22 43 1 44 24 45 1 45 24 46 1 46 24 47 1 47 25 28 1 48 25 30 1 49 25 48 1 50 26 29 1 51 26 33 1 52 26 51 1 53 27 32 1 54 29 31 1 55 29 52 1 56 29 53 1 57 30 55 1 58 30 56 1 59 30 57 1 60 31 34 1 61 31 59 1 62 31 60 1 63 32 61 1 64 32 62 1 65 32 63 1 @SUBSTRUCTURE 1 noname 1