@MOLECULE romicil 109 112 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.2243 -4.3655 -1.7539 O.3 1 UNL111 -0.3055 2 O 1.8333 -0.5156 1.5976 O.3 1 UNL111 -0.3942 3 O -0.7768 2.4251 0.6068 O.3 1 UNL111 -0.4554 4 O 2.6791 -0.6686 -0.4729 O.3 1 UNL111 -0.4768 5 O -1.8259 -2.3601 -2.5619 O.2 1 UNL111 -0.4374 6 O -4.0978 0.3131 1.5062 O.3 1 UNL111 -0.4718 7 O -4.2313 -1.3533 -1.7464 O.3 1 UNL111 -0.5800 8 O -1.3085 1.8982 -1.5841 O.3 1 UNL111 -0.4454 9 O 4.4405 0.3303 2.5541 O.3 1 UNL111 -0.5467 10 O -4.5256 2.4617 0.9979 O.2 1 UNL111 -0.5128 11 O 1.2728 5.0753 -1.8809 O.3 1 UNL111 -0.4153 12 O 2.0844 2.4895 -2.6571 O.3 1 UNL111 -0.5623 13 N 6.3996 -1.5935 1.2110 N.3 1 UNL111 -0.3970 14 C -0.4376 -3.3947 -0.9410 C.3 1 UNL111 0.0473 15 C 0.4263 -2.2804 -0.4179 C.3 1 UNL111 -0.3104 16 C -0.1424 -1.6245 0.8508 C.3 1 UNL111 -0.1094 17 C 0.5462 -0.2522 1.0547 C.3 1 UNL111 0.0924 18 C -0.2790 -4.8032 -0.4877 C.3 1 UNL111 -0.1605 19 C -0.2184 0.6497 2.0551 C.3 1 UNL111 -0.1495 20 C -1.7555 -2.9131 -1.4932 C.2 1 UNL111 0.4532 21 C -1.3719 1.3350 1.2809 C.3 1 UNL111 0.1173 22 C -2.9740 -3.0870 -0.6076 C.3 1 UNL111 -0.2640 23 C 0.0626 -2.5251 2.0694 C.3 1 UNL111 -0.4393 24 C -3.6660 -1.7057 -0.5017 C.3 1 UNL111 0.1626 25 C -2.4989 1.8401 2.2241 C.3 1 UNL111 -0.2175 26 C 2.8921 -0.0671 0.7873 C.3 1 UNL111 0.2701 27 C 0.7211 1.6739 2.6861 C.3 1 UNL111 -0.4340 28 C -4.8514 -1.6489 0.4854 C.3 1 UNL111 -0.1458 29 C 4.1626 -0.5751 1.5076 C.3 1 UNL111 0.0655 30 C 5.3922 -0.6981 0.5710 C.3 1 UNL111 -0.0007 31 C -3.8863 -4.1322 -1.2398 C.3 1 UNL111 -0.4303 32 C -5.1963 -0.1575 0.7042 C.3 1 UNL111 0.1648 33 C 4.9578 -1.3280 -0.7666 C.3 1 UNL111 -0.3592 34 C 3.7776 -0.5583 -1.3647 C.3 1 UNL111 0.1651 35 C -1.4367 2.8486 -0.5706 C.3 1 UNL111 0.3219 36 C -3.8196 1.6361 1.5140 C.2 1 UNL111 0.5990 37 C -2.3462 3.3083 2.5998 C.3 1 UNL111 -0.4224 38 C -0.7626 4.1795 -0.9109 C.3 1 UNL111 -0.3936 39 C -4.5273 -2.3405 1.8071 C.3 1 UNL111 -0.4405 40 C 0.6909 3.9164 -1.3017 C.3 1 UNL111 0.0676 41 C 0.7413 2.8887 -2.4518 C.3 1 UNL111 0.0662 42 C 0.0034 1.5964 -2.0415 C.3 1 UNL111 0.1305 43 C -6.4942 0.0721 1.4615 C.3 1 UNL111 -0.4990 44 C 3.2646 -1.1943 -2.6526 C.3 1 UNL111 -0.4669 45 C 6.7831 -1.1180 2.5593 C.3 1 UNL111 -0.2784 46 C 7.6142 -1.7148 0.3712 C.3 1 UNL111 -0.2838 47 C -0.2281 0.6775 -3.2313 C.3 1 UNL111 -0.4626 48 C 1.6765 6.0505 -0.9406 C.3 1 UNL111 -0.1887 49 H 1.4603 -2.6457 -0.2182 H 1 UNL111 0.1928 50 H 0.5737 -1.5229 -1.2230 H 1 UNL111 0.1809 51 H -1.2357 -1.4421 0.7172 H 1 UNL111 0.1309 52 H 0.6327 0.2864 0.0745 H 1 UNL111 0.1497 53 H 0.4803 -5.0695 0.2445 H 1 UNL111 0.1586 54 H -1.1006 -5.5119 -0.5377 H 1 UNL111 0.1482 55 H -0.6479 0.0141 2.8646 H 1 UNL111 0.1454 56 H -1.7976 0.6270 0.5271 H 1 UNL111 0.1407 57 H -2.6655 -3.4222 0.4117 H 1 UNL111 0.1673 58 H 1.1328 -2.6963 2.2554 H 1 UNL111 0.1646 59 H -0.3449 -2.0726 2.9797 H 1 UNL111 0.1414 60 H -0.4150 -3.4995 1.9368 H 1 UNL111 0.1329 61 H -2.9070 -0.9261 -0.2432 H 1 UNL111 0.1268 62 H -2.4926 1.2185 3.1555 H 1 UNL111 0.1715 63 H 2.8579 1.0364 0.6681 H 1 UNL111 0.1119 64 H 1.1255 2.3670 1.9389 H 1 UNL111 0.1516 65 H 0.2103 2.2697 3.4488 H 1 UNL111 0.1377 66 H 1.5750 1.1780 3.1716 H 1 UNL111 0.1639 67 H -5.7334 -2.1390 0.0046 H 1 UNL111 0.1596 68 H 3.9573 -1.5314 2.0454 H 1 UNL111 0.1836 69 H 5.8076 0.3253 0.3865 H 1 UNL111 0.1126 70 H -4.7647 -4.3252 -0.6119 H 1 UNL111 0.1522 71 H -3.3744 -5.0869 -1.3999 H 1 UNL111 0.1421 72 H -4.2669 -3.7892 -2.2153 H 1 UNL111 0.1734 73 H -5.1897 0.3992 -0.2646 H 1 UNL111 0.1586 74 H 4.6717 -2.3872 -0.5955 H 1 UNL111 0.1781 75 H 5.7952 -1.3513 -1.4845 H 1 UNL111 0.1506 76 H 4.0105 0.5205 -1.5110 H 1 UNL111 0.1223 77 H -2.5409 2.9104 -0.4376 H 1 UNL111 0.1529 78 H -1.3172 3.5332 2.9103 H 1 UNL111 0.1604 79 H -3.0195 3.5884 3.4173 H 1 UNL111 0.1428 80 H -2.5739 3.9722 1.7536 H 1 UNL111 0.1630 81 H -1.3018 4.6748 -1.7423 H 1 UNL111 0.1741 82 H -0.8231 4.8694 -0.0499 H 1 UNL111 0.1625 83 H -3.5958 -1.9585 2.2452 H 1 UNL111 0.1590 84 H -5.3165 -2.1665 2.5486 H 1 UNL111 0.1464 85 H -4.4352 -3.4250 1.6899 H 1 UNL111 0.1381 86 H 1.2966 3.5764 -0.4337 H 1 UNL111 0.1405 87 H 0.3507 3.3198 -3.3971 H 1 UNL111 0.1410 88 H -3.5506 -1.4248 -2.4560 H 1 UNL111 0.3495 89 H 0.5619 1.0858 -1.2167 H 1 UNL111 0.1427 90 H -7.3448 -0.3872 0.9466 H 1 UNL111 0.1558 91 H -6.7052 1.1485 1.5499 H 1 UNL111 0.1706 92 H -6.4528 -0.3328 2.4785 H 1 UNL111 0.1542 93 H 4.0410 -1.2267 -3.4218 H 1 UNL111 0.1500 94 H 2.4141 -0.6230 -3.0538 H 1 UNL111 0.1688 95 H 2.9081 -2.2184 -2.4808 H 1 UNL111 0.1628 96 H 4.6373 1.2238 2.2135 H 1 UNL111 0.3062 97 H 7.0959 -0.0655 2.5993 H 1 UNL111 0.1189 98 H 5.9259 -1.2466 3.2461 H 1 UNL111 0.1682 99 H 7.5974 -1.7449 2.9545 H 1 UNL111 0.1372 100 H 8.3846 -2.2817 0.9197 H 1 UNL111 0.1446 101 H 8.0503 -0.7558 0.0583 H 1 UNL111 0.1171 102 H 7.3728 -2.3091 -0.5255 H 1 UNL111 0.1465 103 H -0.6348 -0.2948 -2.9193 H 1 UNL111 0.1700 104 H 0.7097 0.4979 -3.7719 H 1 UNL111 0.1614 105 H -0.9501 1.1078 -3.9373 H 1 UNL111 0.1612 106 H 2.6343 3.2847 -2.8222 H 1 UNL111 0.3283 107 H 0.8175 6.4417 -0.3870 H 1 UNL111 0.1247 108 H 2.4311 5.6493 -0.2574 H 1 UNL111 0.1205 109 H 2.1093 6.8378 -1.5712 H 1 UNL111 0.1439 @BOND 1 105 47 1 2 104 47 1 3 93 44 1 4 87 41 1 5 47 103 1 6 47 42 1 7 94 44 1 8 106 12 1 9 12 41 1 10 44 95 1 11 44 34 1 12 5 20 2 13 88 7 1 14 41 42 1 15 41 40 1 16 72 31 1 17 42 8 1 18 42 89 1 19 11 40 1 20 11 48 1 21 1 14 1 22 1 18 1 23 7 24 1 24 81 38 1 25 8 35 1 26 109 48 1 27 76 34 1 28 20 14 1 29 20 22 1 30 75 33 1 31 71 31 1 32 34 33 1 33 34 4 1 34 40 38 1 35 40 86 1 36 31 70 1 37 31 22 1 38 50 15 1 39 14 18 1 40 14 15 1 41 48 107 1 42 48 108 1 43 38 35 1 44 38 82 1 45 33 74 1 46 33 30 1 47 22 24 1 48 22 57 1 49 35 77 1 50 35 3 1 51 54 18 1 52 102 46 1 53 24 61 1 54 24 28 1 55 18 53 1 56 4 26 1 57 15 49 1 58 15 16 1 59 73 32 1 60 67 28 1 61 101 46 1 62 52 17 1 63 46 100 1 64 46 13 1 65 69 30 1 66 28 32 1 67 28 39 1 68 56 21 1 69 30 13 1 70 30 29 1 71 3 21 1 72 63 26 1 73 32 43 1 74 32 6 1 75 51 16 1 76 26 29 1 77 26 2 1 78 16 17 1 79 16 23 1 80 90 43 1 81 10 36 2 82 17 2 1 83 17 19 1 84 13 45 1 85 21 19 1 86 21 25 1 87 43 91 1 88 43 92 1 89 6 36 1 90 29 68 1 91 29 9 1 92 36 25 1 93 85 39 1 94 80 37 1 95 39 83 1 96 39 84 1 97 60 23 1 98 64 27 1 99 19 27 1 100 19 55 1 101 23 58 1 102 23 59 1 103 96 9 1 104 25 37 1 105 25 62 1 106 45 97 1 107 45 99 1 108 45 98 1 109 37 78 1 110 37 79 1 111 27 66 1 112 27 65 1