@MOLECULE b-val 71 74 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.5473 -1.1933 -0.1094 C.3 1 UNL1 0.0681 2 C -2.0427 -1.0637 0.3529 C.3 1 UNL1 0.1379 3 C 0.1846 -0.6239 1.1348 C.3 1 UNL1 -0.1402 4 C -2.0270 -1.2802 1.8982 C.3 1 UNL1 -0.1002 5 C 1.6939 -0.8044 1.0028 C.3 1 UNL1 -0.1587 6 C 1.3598 -0.3240 -1.5363 C.3 1 UNL1 0.1215 7 C 2.1864 -0.0175 -0.2413 C.3 1 UNL1 0.2043 8 C 3.7380 -0.1653 -0.4233 C.3 1 UNL1 -0.0159 9 C -3.6144 -1.3485 -1.7082 C.3 1 UNL1 -0.1052 10 C -3.5732 2.2787 0.2825 C.3 1 UNL1 -0.3449 11 C -4.9741 2.7892 -0.0653 C.3 1 UNL1 -0.2560 12 C -5.0348 4.3180 0.0267 C.3 1 UNL1 -0.2529 13 C -0.2569 -2.6735 -0.3671 C.3 1 UNL1 -0.4821 14 C -2.7625 -2.5210 2.3764 C.3 1 UNL1 -0.4541 15 C 4.1742 -1.6116 -0.7129 C.3 1 UNL1 -0.4314 16 C -6.4522 4.8158 -0.2568 C.3 1 UNL1 -0.4394 17 H 1.1173 -2.0866 -2.4219 H 1 UNL1 0.3310 18 H -3.8744 -3.1634 -2.4478 H 1 UNL1 0.3313 19 O -3.0896 -3.1288 -0.2614 O.2 1 UNL1 -0.4392 20 O -4.4985 0.0595 0.6956 O.2 1 UNL1 -0.5037 21 O 6.5847 2.8560 -0.1947 O.2 1 UNL1 -0.4543 22 C -0.1610 -0.3397 -1.3167 C.3 1 UNL1 -0.3569 23 C -0.5283 -1.3102 2.3075 C.3 1 UNL1 -0.2935 24 C 2.4146 -0.3282 2.2688 C.3 1 UNL1 -0.2677 25 C 3.9343 -0.4486 2.1065 C.3 1 UNL1 -0.2995 26 O 1.8392 -1.5581 -2.0240 O.3 1 UNL1 -0.5724 27 O -3.5819 -2.2759 -2.7670 O.3 1 UNL1 -0.5226 28 C -2.9468 -1.9531 -0.4847 C.2 1 UNL1 0.4039 29 C -3.5880 0.7880 0.4036 C.2 1 UNL1 0.6139 30 O -2.3494 0.3081 0.1014 O.3 1 UNL1 -0.4739 31 C 5.7435 1.9868 -0.2561 C.2 1 UNL1 0.4804 32 C 4.1768 0.6602 -1.6033 C.2 1 UNL1 -0.0816 33 C 5.3079 1.2409 0.9351 C.2 1 UNL1 -0.3459 34 C 5.0944 1.6277 -1.5339 C.2 1 UNL1 -0.2892 35 F 1.9806 1.3050 -0.0115 F 1 UNL1 -0.2299 36 C 4.3838 0.2729 0.8742 C.2 1 UNL1 0.1004 37 H -0.0409 0.4732 1.2081 H 1 UNL1 0.1622 38 H 1.9316 -1.8851 0.8389 H 1 UNL1 0.1622 39 H -0.6701 -0.6976 -2.2327 H 1 UNL1 0.1589 40 H -0.5172 0.7043 -1.1785 H 1 UNL1 0.1781 41 H -0.6959 -3.0206 -1.3102 H 1 UNL1 0.1553 42 H 0.8208 -2.8798 -0.4066 H 1 UNL1 0.1675 43 H -0.6686 -3.3162 0.4247 H 1 UNL1 0.1702 44 H -2.5069 -0.3878 2.3712 H 1 UNL1 0.1478 45 H -0.1701 -2.3407 2.4545 H 1 UNL1 0.1495 46 H -0.3645 -0.7868 3.2604 H 1 UNL1 0.1410 47 H 1.6121 0.4213 -2.3326 H 1 UNL1 0.1369 48 H -2.3621 -3.4436 1.9354 H 1 UNL1 0.1651 49 H -2.7022 -2.6220 3.4662 H 1 UNL1 0.1463 50 H -3.8292 -2.4821 2.1120 H 1 UNL1 0.1644 51 H -3.0827 -0.4680 -2.1133 H 1 UNL1 0.1635 52 H -4.6671 -1.0762 -1.4822 H 1 UNL1 0.1634 53 H 2.1406 0.7184 2.5079 H 1 UNL1 0.1564 54 H 2.0807 -0.9255 3.1388 H 1 UNL1 0.1433 55 H -2.8293 2.6139 -0.4723 H 1 UNL1 0.1816 56 H -3.2217 2.7142 1.2455 H 1 UNL1 0.1810 57 H 4.4376 -0.0508 3.0120 H 1 UNL1 0.1562 58 H 4.2348 -1.5154 2.0521 H 1 UNL1 0.1575 59 H -5.2651 2.4574 -1.0805 H 1 UNL1 0.1465 60 H -5.7246 2.3378 0.6174 H 1 UNL1 0.1607 61 H 3.7052 0.3852 -2.5499 H 1 UNL1 0.1590 62 H 3.9501 -1.9036 -1.7507 H 1 UNL1 0.1766 63 H 5.2557 -1.7303 -0.5719 H 1 UNL1 0.1535 64 H 3.6650 -2.3355 -0.0692 H 1 UNL1 0.1516 65 H -4.7142 4.6542 1.0313 H 1 UNL1 0.1361 66 H -4.3231 4.7741 -0.6873 H 1 UNL1 0.1360 67 H 5.7815 1.5477 1.8662 H 1 UNL1 0.1787 68 H 5.4140 2.2058 -2.3994 H 1 UNL1 0.1769 69 H -6.5109 5.9076 -0.1896 H 1 UNL1 0.1432 70 H -6.7879 4.5301 -1.2602 H 1 UNL1 0.1448 71 H -7.1729 4.4060 0.4612 H 1 UNL1 0.1466 @BOND 1 27 18 1 2 27 9 1 3 61 32 1 4 17 26 1 5 68 34 1 6 47 6 1 7 39 22 1 8 51 9 1 9 26 6 1 10 62 15 1 11 9 52 1 12 9 28 1 13 32 34 2 14 32 8 1 15 6 22 1 16 6 7 1 17 34 31 1 18 22 40 1 19 22 1 1 20 41 13 1 21 70 16 1 22 59 11 1 23 15 63 1 24 15 8 1 25 15 64 1 26 66 12 1 27 28 19 2 28 28 2 1 29 55 10 1 30 8 7 1 31 8 36 1 32 42 13 1 33 13 1 1 34 13 43 1 35 16 69 1 36 16 12 1 37 16 71 1 38 31 21 2 39 31 33 1 40 7 35 1 41 7 5 1 42 1 2 1 43 1 3 1 44 11 12 1 45 11 10 1 46 11 60 1 47 12 65 1 48 30 2 1 49 30 29 1 50 10 29 1 51 10 56 1 52 2 4 1 53 29 20 2 54 38 5 1 55 36 33 2 56 36 25 1 57 33 67 1 58 5 3 1 59 5 24 1 60 3 37 1 61 3 23 1 62 4 23 1 63 4 44 1 64 4 14 1 65 48 14 1 66 58 25 1 67 25 24 1 68 25 57 1 69 50 14 1 70 24 53 1 71 24 54 1 72 23 45 1 73 23 46 1 74 14 49 1