@MOLECULE saheli 63 67 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.3096 0.0461 1.1331 O.3 1 UNL111111 -0.1438 2 O 3.5578 0.3820 -1.0460 O.3 1 UNL111111 -0.2564 3 O -4.6388 4.6229 0.2464 O.3 1 UNL111111 0.0576 4 N 6.5619 1.4010 0.3400 N.3 1 UNL111111 -0.4750 5 C -2.3475 -1.2707 0.4889 C.3 1 UNL111111 -0.7082 6 C -3.8568 -1.3255 0.7568 C.3 1 UNL111111 0.6202 7 C -2.0263 -0.2842 -0.6588 C.3 1 UNL111111 -1.2337 8 C -2.7550 1.0117 -0.4704 C.ar 1 UNL111111 0.3973 9 C -1.8069 -2.6411 0.1945 C.ar 1 UNL111111 1.0033 10 C -0.5331 -0.0937 -0.7173 C.ar 1 UNL111111 0.3409 11 C -4.7439 -1.7309 -0.4051 C.3 1 UNL111111 -1.0929 12 C -4.1726 -2.1013 2.0245 C.3 1 UNL111111 -0.9134 13 C -3.8432 1.0683 0.4503 C.ar 1 UNL111111 0.2896 14 C -2.3806 2.1387 -1.1772 C.ar 1 UNL111111 -0.1724 15 C -2.0409 -3.2822 -1.0286 C.ar 1 UNL111111 -0.9128 16 C -1.0220 -3.2788 1.1645 C.ar 1 UNL111111 -0.8763 17 C -4.4925 2.2999 0.7055 C.ar 1 UNL111111 -0.5813 18 C 0.1948 -0.7902 -1.6882 C.ar 1 UNL111111 -0.1453 19 C 0.1299 0.7080 0.2148 C.ar 1 UNL111111 -0.1763 20 C 7.8993 1.7013 -0.2427 C.3 1 UNL111111 -0.2906 21 C 6.8579 0.7142 1.6251 C.3 1 UNL111111 -0.1022 22 C 8.8941 0.6262 0.2566 C.3 1 UNL111111 -0.3671 23 C 8.2182 -0.0128 1.4821 C.3 1 UNL111111 -0.2535 24 C -3.0094 3.3852 -0.9689 C.ar 1 UNL111111 -0.5054 25 C -4.0043 3.3545 -0.0294 C.ar 1 UNL111111 0.1420 26 C 5.7689 0.5522 -0.5762 C.3 1 UNL111111 0.1239 27 C 1.5754 -0.6465 -1.7697 C.ar 1 UNL111111 -0.4360 28 C 1.5137 0.8585 0.1580 C.ar 1 UNL111111 -0.4693 29 C 2.2046 0.1878 -0.8457 C.ar 1 UNL111111 0.3835 30 C -1.5032 -4.5440 -1.2604 C.ar 1 UNL111111 0.2967 31 C -0.4937 -4.5406 0.9107 C.ar 1 UNL111111 0.3611 32 C 4.3690 0.3780 0.0058 C.3 1 UNL111111 0.0479 33 C -0.7302 -5.1860 -0.2983 C.ar 1 UNL111111 -0.8132 34 C -5.1741 5.6048 0.5228 C.3 1 UNL111111 0.4396 35 H -1.8556 -0.8815 1.4199 H 1 UNL111111 0.3342 36 H -2.3817 -0.7439 -1.6253 H 1 UNL111111 0.4446 37 H -4.5764 -1.1258 -1.3004 H 1 UNL111111 0.2902 38 H -4.5356 -2.7827 -0.6816 H 1 UNL111111 0.3479 39 H -5.8073 -1.6654 -0.1491 H 1 UNL111111 0.3076 40 H -3.6550 -1.6933 2.9009 H 1 UNL111111 0.2665 41 H -5.2427 -2.1302 2.2469 H 1 UNL111111 0.2910 42 H -3.8164 -3.1445 1.9021 H 1 UNL111111 0.2860 43 H -1.5668 2.0791 -1.9108 H 1 UNL111111 0.2459 44 H -2.6279 -2.8008 -1.8008 H 1 UNL111111 0.2808 45 H -0.8206 -2.7821 2.1061 H 1 UNL111111 0.2634 46 H -5.2966 2.3492 1.4299 H 1 UNL111111 0.3085 47 H -0.3183 -1.4826 -2.3606 H 1 UNL111111 0.2218 48 H -0.4328 1.2050 1.0009 H 1 UNL111111 0.2372 49 H 7.8685 1.7632 -1.3431 H 1 UNL111111 0.1521 50 H 8.1859 2.7077 0.1303 H 1 UNL111111 0.2028 51 H 6.9147 1.5057 2.4018 H 1 UNL111111 0.1670 52 H 6.0407 0.0312 1.9204 H 1 UNL111111 0.0883 53 H 9.8675 1.0723 0.5120 H 1 UNL111111 0.1696 54 H 9.0905 -0.1247 -0.5253 H 1 UNL111111 0.1504 55 H 8.0734 -1.0957 1.3398 H 1 UNL111111 0.1650 56 H 8.8276 0.1015 2.3897 H 1 UNL111111 0.1322 57 H -2.6917 4.2633 -1.5143 H 1 UNL111111 0.2505 58 H 5.7407 1.0481 -1.5713 H 1 UNL111111 0.0686 59 H 6.2072 -0.4558 -0.7479 H 1 UNL111111 0.1203 60 H 2.1567 -1.1832 -2.5159 H 1 UNL111111 0.2449 61 H 2.0457 1.4651 0.8856 H 1 UNL111111 0.2526 62 H -1.6801 -5.0418 -2.2069 H 1 UNL111111 0.0607 63 H 0.1168 -5.0342 1.6578 H 1 UNL111111 0.0706 @BOND 1 60 27 1 2 47 18 1 3 62 30 1 4 43 14 1 5 44 15 1 6 27 18 ar 7 27 29 ar 8 18 10 ar 9 36 7 1 10 58 26 1 11 57 24 1 12 49 20 1 13 37 11 1 14 30 15 ar 15 30 33 ar 16 14 24 ar 17 14 8 ar 18 2 29 1 19 2 32 1 20 15 9 ar 21 24 25 ar 22 29 28 ar 23 59 26 1 24 10 7 1 25 10 19 ar 26 38 11 1 27 7 8 1 28 7 5 1 29 26 32 1 30 26 4 1 31 54 22 1 32 8 13 ar 33 11 39 1 34 11 6 1 35 33 31 ar 36 20 50 1 37 20 22 1 38 20 4 1 39 25 3 1 40 25 17 ar 41 28 19 ar 42 28 61 1 43 9 5 1 44 9 16 ar 45 19 48 1 46 3 34 1 47 22 53 1 48 22 23 1 49 4 21 1 50 13 17 ar 51 13 1 1 52 5 6 1 53 5 35 1 54 17 46 1 55 6 1 1 56 6 12 1 57 31 16 ar 58 31 63 1 59 16 45 1 60 55 23 1 61 23 21 1 62 23 56 1 63 21 52 1 64 21 51 1 65 42 12 1 66 12 41 1 67 12 40 1