@MOLECULE brevione h 64 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.9698 -2.3605 -0.2315 O.3 1 UNL1 -0.4174 2 O 1.4368 -0.7808 -2.1285 O.3 1 UNL1 -0.4216 3 O 1.7150 -0.3993 1.2910 O.3 1 UNL1 -0.2942 4 O 0.8320 1.4237 -2.0942 O.3 1 UNL1 -0.5867 5 O 5.2687 0.7243 -0.3030 O.2 1 UNL1 -0.4095 6 O -6.3976 0.1054 1.7070 O.2 1 UNL1 -0.4622 7 O 4.9425 -0.4399 -2.1269 O.2 1 UNL1 -0.3868 8 C -0.0381 -0.0566 -0.3616 C.3 1 UNL1 -0.0672 9 C -1.3863 -0.6832 -0.1193 C.3 1 UNL1 -0.2136 10 C -2.6487 0.0188 -0.6210 C.3 1 UNL1 0.0294 11 C 1.0094 -1.0729 0.2068 C.3 1 UNL1 0.1424 12 C -1.5811 -2.1420 -0.5165 C.3 1 UNL1 0.0977 13 C -2.6987 1.3090 0.2331 C.3 1 UNL1 -0.1608 14 C -0.1160 1.2990 0.3772 C.3 1 UNL1 -0.2557 15 C -3.6885 -1.1056 -0.3013 C.3 1 UNL1 0.1121 16 C 0.3917 0.1206 -1.8442 C.3 1 UNL1 0.3463 17 C -1.3875 2.0963 -0.0048 C.3 1 UNL1 -0.2663 18 C 2.0553 -1.2646 -0.9631 C.3 1 UNL1 0.1549 19 C 0.5151 -2.3953 0.7247 C.2 1 UNL1 -0.0282 20 C -2.7408 0.3269 -2.1106 C.3 1 UNL1 -0.4669 21 C -0.6655 -2.9275 0.3672 C.2 1 UNL1 -0.1933 22 C -4.4062 -0.9227 1.0279 C.3 1 UNL1 -0.4311 23 C -3.9859 2.0211 -0.0510 C.2 1 UNL1 0.1395 24 C 3.1941 -0.4464 -0.4638 C.ar 1 UNL1 -0.5199 25 C 2.9117 0.0031 0.8129 C.ar 1 UNL1 0.3984 26 C 1.4606 -3.0961 1.6360 C.3 1 UNL1 -0.4412 27 C -5.3896 0.2282 1.0456 C.2 1 UNL1 0.4894 28 C -5.1640 1.4811 0.3032 C.2 1 UNL1 -0.3870 29 C -3.9236 3.3368 -0.7445 C.3 1 UNL1 -0.4691 30 C 4.4195 -0.1528 -1.0942 C.ar 1 UNL1 0.6346 31 C 3.7921 0.8137 1.5623 C.ar 1 UNL1 -0.3114 32 C 4.9643 1.1411 0.9203 C.ar 1 UNL1 0.4048 33 C 3.4578 1.2742 2.9310 C.3 1 UNL1 -0.3899 34 C 6.0441 1.9963 1.4686 C.3 1 UNL1 -0.4760 35 H -1.4889 -0.6940 1.0227 H 1 UNL1 0.1757 36 H -1.4341 -2.3744 -1.5916 H 1 UNL1 0.1478 37 H -2.7055 1.0337 1.3240 H 1 UNL1 0.1578 38 H 0.7762 1.9150 0.1557 H 1 UNL1 0.1571 39 H -0.0962 1.1296 1.4710 H 1 UNL1 0.1459 40 H -4.4123 -1.2615 -1.1288 H 1 UNL1 0.1433 41 H -0.3785 -0.0813 -2.6136 H 1 UNL1 0.1581 42 H -1.4088 3.0322 0.5827 H 1 UNL1 0.1389 43 H -1.3050 2.4032 -1.0663 H 1 UNL1 0.1611 44 H 2.3134 -2.3123 -1.2178 H 1 UNL1 0.1714 45 H -2.5656 -0.5661 -2.7232 H 1 UNL1 0.1545 46 H -2.0236 1.0968 -2.4250 H 1 UNL1 0.1627 47 H -3.7380 0.7078 -2.3708 H 1 UNL1 0.1573 48 H -1.0202 -3.8964 0.7015 H 1 UNL1 0.1734 49 H -3.6862 -0.8049 1.8632 H 1 UNL1 0.1771 50 H -4.9472 -1.8665 1.2802 H 1 UNL1 0.1953 51 H 2.4686 -3.1778 1.2022 H 1 UNL1 0.1630 52 H 1.1323 -4.1139 1.8874 H 1 UNL1 0.1578 53 H 1.5682 -2.5477 2.5867 H 1 UNL1 0.1679 54 H 1.8074 1.4927 -2.0117 H 1 UNL1 0.3462 55 H -6.1017 2.0046 0.0896 H 1 UNL1 0.1834 56 H -3.4249 4.0931 -0.1189 H 1 UNL1 0.1660 57 H -4.9157 3.7368 -0.9973 H 1 UNL1 0.1611 58 H -3.3549 3.2701 -1.6854 H 1 UNL1 0.1689 59 H 4.1540 0.8683 3.6804 H 1 UNL1 0.1514 60 H 2.4480 0.9573 3.2367 H 1 UNL1 0.1623 61 H 3.4831 2.3708 3.0143 H 1 UNL1 0.1508 62 H 6.9017 2.0777 0.7758 H 1 UNL1 0.1897 63 H 6.4295 1.5964 2.4207 H 1 UNL1 0.1797 64 H 5.6852 3.0207 1.6626 H 1 UNL1 0.1812 @BOND 1 45 20 1 2 41 16 1 3 46 20 1 4 47 20 1 5 2 16 1 6 2 18 1 7 7 30 2 8 20 10 1 9 4 54 1 10 4 16 1 11 16 8 1 12 58 29 1 13 36 12 1 14 44 18 1 15 40 15 1 16 30 24 ar 17 30 5 ar 18 43 17 1 19 57 29 1 20 18 24 1 21 18 11 1 22 29 56 1 23 29 23 1 24 10 15 1 25 10 9 1 26 10 13 1 27 12 1 1 28 12 9 1 29 12 21 1 30 24 25 ar 31 8 9 1 32 8 11 1 33 8 14 1 34 5 32 ar 35 15 1 1 36 15 22 1 37 9 35 1 38 23 13 1 39 23 28 2 40 17 13 1 41 17 14 1 42 17 42 1 43 55 28 1 44 38 14 1 45 11 19 1 46 11 3 1 47 13 37 1 48 28 27 1 49 21 48 1 50 21 19 2 51 14 39 1 52 19 26 1 53 62 34 1 54 25 3 1 55 25 31 ar 56 32 34 1 57 32 31 ar 58 22 27 1 59 22 50 1 60 22 49 1 61 27 6 2 62 51 26 1 63 34 64 1 64 34 63 1 65 31 33 1 66 26 52 1 67 26 53 1 68 33 61 1 69 33 60 1 70 33 59 1