@MOLECULE microsphaerone b 44 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -10.4601 -1.1158 1.1077 O.3 1 UNL1 -0.5719 2 O -9.9123 0.6779 -0.0932 O.2 1 UNL1 -0.5054 3 O 3.9513 -0.4291 -0.4682 O.2 1 UNL1 -0.2710 4 O 7.1399 1.4604 1.1734 O.2 1 UNL1 -0.4971 5 O 7.5197 -2.3890 -0.4000 O.2 1 UNL1 -0.5744 6 N 8.6611 -0.7177 0.5898 N.am 1 UNL1 -0.6571 7 C -4.7375 0.4216 -0.5877 C.3 1 UNL1 -0.2709 8 C -5.7380 -0.5061 0.1144 C.3 1 UNL1 -0.2707 9 C -3.3121 -0.1314 -0.4809 C.3 1 UNL1 -0.2665 10 C -7.1583 0.0516 -0.0249 C.3 1 UNL1 -0.2575 11 C -2.3208 0.7925 -1.2055 C.3 1 UNL1 -0.2977 12 C -8.1758 -0.8622 0.6624 C.3 1 UNL1 -0.3478 13 C -0.9282 0.2815 -1.0568 C.2 1 UNL1 -0.0700 14 C -9.5539 -0.3116 0.4873 C.2 1 UNL1 0.6462 15 C 0.0880 1.0554 -0.6445 C.2 1 UNL1 -0.2391 16 C 1.4405 0.5457 -0.5144 C.2 1 UNL1 -0.0311 17 C 2.4582 1.3151 -0.0853 C.2 1 UNL1 -0.2623 18 C 3.8207 0.8413 0.0574 C.ar 1 UNL1 0.2932 19 C 4.8630 1.4920 0.6090 C.ar 1 UNL1 -0.4158 20 C 6.2678 -0.4636 0.1080 C.ar 1 UNL1 -0.4056 21 C 6.1917 0.8843 0.6798 C.ar 1 UNL1 0.5281 22 C 5.1590 -1.0266 -0.4217 C.ar 1 UNL1 0.2295 23 C 7.5143 -1.2641 0.0764 C.2 1 UNL1 0.6287 24 H -5.0183 0.5439 -1.6512 H 1 UNL1 0.1411 25 H -4.7863 1.4343 -0.1436 H 1 UNL1 0.1413 26 H -5.6809 -1.5228 -0.3181 H 1 UNL1 0.1386 27 H -5.4705 -0.6142 1.1825 H 1 UNL1 0.1393 28 H -3.2657 -1.1506 -0.9081 H 1 UNL1 0.1393 29 H -3.0221 -0.2335 0.5823 H 1 UNL1 0.1429 30 H -7.2151 1.0730 0.4033 H 1 UNL1 0.1541 31 H -7.4203 0.1733 -1.0958 H 1 UNL1 0.1547 32 H -2.4222 1.8284 -0.8212 H 1 UNL1 0.1530 33 H -2.5798 0.8564 -2.2847 H 1 UNL1 0.1591 34 H -8.1268 -1.8947 0.2520 H 1 UNL1 0.1816 35 H -7.9461 -0.9730 1.7450 H 1 UNL1 0.1820 36 H -0.7893 -0.7705 -1.3123 H 1 UNL1 0.1468 37 H -0.0658 2.1057 -0.3886 H 1 UNL1 0.1628 38 H 1.5934 -0.5053 -0.7838 H 1 UNL1 0.1592 39 H 2.3079 2.3635 0.1883 H 1 UNL1 0.1795 40 H -11.3932 -0.8010 1.0251 H 1 UNL1 0.3570 41 H 4.7710 2.4926 1.0276 H 1 UNL1 0.2024 42 H 5.0672 -2.0174 -0.8807 H 1 UNL1 0.2020 43 H 9.5124 -1.2405 0.5839 H 1 UNL1 0.3125 44 H 8.6654 0.2055 0.9912 H 1 UNL1 0.3372 @BOND 1 33 11 1 2 24 7 1 3 36 13 1 4 11 13 1 5 11 32 1 6 11 9 1 7 31 10 1 8 13 15 2 9 28 9 1 10 42 22 1 11 38 16 1 12 15 16 1 13 15 37 1 14 7 9 1 15 7 25 1 16 7 8 1 17 16 17 2 18 9 29 1 19 3 22 ar 20 3 18 ar 21 22 20 ar 22 5 23 2 23 26 8 1 24 2 14 2 25 17 18 1 26 17 39 1 27 10 8 1 28 10 30 1 29 10 12 1 30 18 19 ar 31 23 20 1 32 23 6 am 33 20 21 ar 34 8 27 1 35 34 12 1 36 14 12 1 37 14 1 1 38 43 6 1 39 6 44 1 40 19 21 ar 41 19 41 1 42 12 35 1 43 21 4 2 44 40 1 1