@MOLECULE 76955901 59 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.5766 1.3158 -1.0016 O.3 1 noname -0.2017 2 O2 4.0888 -0.6404 -3.5927 O.3 1 noname -0.3809 3 O3 1.6094 -2.0278 -4.2676 O.3 1 noname -0.3881 4 O4 2.0124 2.0675 -4.7512 O.2 1 noname -0.2856 5 O5 2.1163 1.0388 0.6868 O.2 1 noname -0.2549 6 O6 2.8505 -0.6969 2.6748 O.3 1 noname -0.2761 7 O7 2.6286 -2.9546 0.4734 O.2 1 noname -0.2980 8 N1 3.8213 2.3489 -3.5875 N.3 1 noname -0.0661 9 N2 -0.1318 -0.9246 -2.1235 N.3 1 noname -0.3249 10 N3 0.6780 -1.9241 0.5027 N.3 1 noname -0.0905 11 C1 5.0341 2.0967 -2.8895 C.3 1 noname 0.0416 12 C2 4.8005 1.9614 -1.3444 C.3 1 noname 0.0874 13 C3 6.0471 3.2424 -3.1803 C.3 1 noname -0.0324 14 C4 6.5862 3.3444 -4.6408 C.3 1 noname -0.0455 15 C5 6.0192 1.2790 -0.6419 C.3 1 noname 0.0017 16 C6 5.6762 0.5624 0.6207 C.2 1 noname 0.0084 17 C7 2.9841 -0.0219 -4.2509 C.3 1 noname 0.1544 18 C8 2.9560 1.4768 -4.1769 C.2 1 noname 0.0546 19 C9 7.5476 4.5619 -4.7492 C.3 1 noname -0.0627 20 C10 7.3699 2.0610 -5.0199 C.3 1 noname -0.0627 21 C11 4.3372 0.3623 1.0624 C.2 1 noname 0.0252 22 C12 1.6403 -0.6798 -3.7927 C.3 1 noname 0.1040 23 C13 3.3011 0.9379 0.2848 C.2 1 noname 0.0999 24 C14 1.3132 -0.6490 -2.2608 C.3 1 noname 0.0417 25 C15 6.7423 0.0539 1.3899 C.2 1 noname -0.0508 26 C16 4.0998 -0.3971 2.2367 C.2 1 noname 0.0488 27 C17 2.2517 -1.6224 -1.4345 C.3 1 noname 0.0387 28 C18 6.4964 -0.6592 2.5728 C.2 1 noname -0.0268 29 C19 5.1854 -0.8982 2.9840 C.2 1 noname -0.0155 30 C20 1.8523 -2.1899 -0.1344 C.2 1 noname 0.0333 31 H1 5.4723 1.1753 -3.2342 H 1 noname 0.0496 32 H2 4.6801 2.9613 -0.9408 H 1 noname 0.0630 33 H3 5.5884 4.2005 -2.9121 H 1 noname 0.0286 34 H4 6.9241 3.1071 -2.5452 H 1 noname 0.0286 35 H5 6.4943 0.5634 -1.3144 H 1 noname 0.0343 36 H6 6.7486 2.0592 -0.4114 H 1 noname 0.0343 37 H7 5.7594 3.4899 -5.3426 H 1 noname 0.0297 38 H8 3.5831 3.2879 -3.6516 H 1 noname 0.1315 39 H9 3.1261 -0.2481 -5.3137 H 1 noname 0.0726 40 H10 7.7570 2.1351 -6.0312 H 1 noname 0.0233 41 H11 7.9399 4.6439 -5.7637 H 1 noname 0.0233 42 H12 7.0170 5.4820 -4.5003 H 1 noname 0.0233 43 H13 8.3870 4.4412 -4.0555 H 1 noname 0.0233 44 H14 6.7249 1.1917 -5.0022 H 1 noname 0.0233 45 H15 8.1956 1.9089 -4.3157 H 1 noname 0.0233 46 H16 0.8236 -0.1898 -4.3299 H 1 noname 0.0649 47 H17 1.4323 0.3748 -1.9021 H 1 noname 0.0495 48 H18 7.7095 0.2015 1.0915 H 1 noname 0.0625 49 H19 2.5478 -2.4592 -2.0660 H 1 noname 0.0378 50 H20 3.1790 -1.0955 -1.2648 H 1 noname 0.0378 51 H21 7.2847 -1.0003 3.1285 H 1 noname 0.0623 52 H22 5.0136 -1.4458 3.8336 H 1 noname 0.0650 53 H23 3.9897 -1.6058 -3.7361 H 1 noname 0.2112 54 H24 -0.4141 -0.7558 -1.1704 H 1 noname 0.1187 55 H25 -0.6568 -0.3094 -2.7484 H 1 noname 0.1187 56 H26 1.6665 -2.0309 -5.2460 H 1 noname 0.2106 57 H27 2.9110 -1.2258 3.4976 H 1 noname 0.2182 58 H28 0.0684 -1.3401 0.1329 H 1 noname 0.1271 59 H29 0.4600 -2.3300 1.3584 H 1 noname 0.1271 @BOND 1 1 12 1 2 1 23 1 3 17 2 1 4 2 53 1 5 22 3 1 6 3 56 1 7 4 18 2 8 5 23 2 9 6 26 1 10 6 57 1 11 7 30 2 12 11 8 1 13 8 18 1 14 8 38 1 15 24 9 1 16 9 54 1 17 9 55 1 18 10 30 1 19 10 58 1 20 10 59 1 21 11 12 1 22 11 13 1 23 11 31 1 24 12 15 1 25 12 32 1 26 13 14 1 27 13 33 1 28 13 34 1 29 14 19 1 30 14 20 1 31 14 37 1 32 15 16 1 33 15 35 1 34 15 36 1 35 16 21 2 36 16 25 1 37 17 18 1 38 17 22 1 39 17 39 1 40 19 41 1 41 19 42 1 42 19 43 1 43 20 40 1 44 20 44 1 45 20 45 1 46 21 23 1 47 21 26 1 48 22 24 1 49 22 46 1 50 24 27 1 51 24 47 1 52 25 28 2 53 25 48 1 54 26 29 2 55 27 30 1 56 27 49 1 57 27 50 1 58 28 29 1 59 28 51 1 60 29 52 1 @SUBSTRUCTURE 1 noname 1