@MOLECULE dispan 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.1557 0.8362 0.6849 O.3 1 UNL1111111 -0.4436 2 O 0.7324 1.7719 -1.1501 O.2 1 UNL1111111 -0.5448 3 O 3.4117 2.0326 -1.2404 O.3 1 UNL1111111 -0.5603 4 N -3.5667 -1.0974 0.3261 N.3 1 UNL1111111 -0.4178 5 C -3.0359 -0.7944 -1.0345 C.3 1 UNL1111111 0.0618 6 C -3.7975 0.2693 0.8775 C.3 1 UNL1111111 0.0541 7 C -3.8694 0.4104 -1.5677 C.3 1 UNL1111111 -0.3185 8 C -4.3763 1.1187 -0.2946 C.3 1 UNL1111111 -0.3185 9 C -1.5626 -0.3887 -0.8283 C.3 1 UNL1111111 -0.3399 10 C -2.4033 0.7866 1.2968 C.3 1 UNL1111111 -0.3228 11 C -1.4669 0.8445 0.0802 C.3 1 UNL1111111 0.1671 12 C -4.7843 -1.9255 0.2920 C.3 1 UNL1111111 -0.2787 13 C 0.8770 1.2648 -0.0614 C.2 1 UNL1111111 0.6098 14 C 2.2051 0.9983 0.6381 C.3 1 UNL1111111 -0.0654 15 C 3.2205 2.0636 0.1502 C.3 1 UNL1111111 0.0025 16 C 2.5767 -0.4248 0.2900 C.ar 1 UNL1111111 -0.0270 17 C 2.0690 1.1606 2.1559 C.3 1 UNL1111111 -0.4427 18 C 1.7383 -1.4614 0.7196 C.ar 1 UNL1111111 -0.1584 19 C 3.7143 -0.7346 -0.4536 C.ar 1 UNL1111111 -0.1356 20 C 2.0385 -2.7845 0.4151 C.ar 1 UNL1111111 -0.1532 21 C 4.0164 -2.0624 -0.7562 C.ar 1 UNL1111111 -0.1543 22 C 3.1816 -3.0884 -0.3237 C.ar 1 UNL1111111 -0.1450 23 H -3.1048 -1.6782 -1.6999 H 1 UNL1111111 0.1339 24 H -4.4788 0.2448 1.7510 H 1 UNL1111111 0.1304 25 H -4.7026 0.0638 -2.1952 H 1 UNL1111111 0.1373 26 H -3.2616 1.0749 -2.1983 H 1 UNL1111111 0.1509 27 H -4.0443 2.1645 -0.2419 H 1 UNL1111111 0.1453 28 H -5.4749 1.1397 -0.2563 H 1 UNL1111111 0.1370 29 H -1.9757 0.0979 2.0562 H 1 UNL1111111 0.1728 30 H -2.4802 1.7742 1.7786 H 1 UNL1111111 0.1428 31 H -1.0693 -0.1943 -1.7975 H 1 UNL1111111 0.1584 32 H -1.0154 -1.2350 -0.3628 H 1 UNL1111111 0.1707 33 H -1.5869 1.7897 -0.4916 H 1 UNL1111111 0.1400 34 H -5.1498 -2.0739 1.3223 H 1 UNL1111111 0.1442 35 H -4.5214 -2.9206 -0.1066 H 1 UNL1111111 0.1473 36 H -5.6046 -1.5136 -0.3140 H 1 UNL1111111 0.1223 37 H 4.2295 1.8755 0.5622 H 1 UNL1111111 0.1464 38 H 2.8888 3.0798 0.4360 H 1 UNL1111111 0.1245 39 H 1.7729 2.1789 2.4334 H 1 UNL1111111 0.1536 40 H 3.0149 0.9300 2.6617 H 1 UNL1111111 0.1574 41 H 1.3091 0.4847 2.5743 H 1 UNL1111111 0.1705 42 H 0.8357 -1.2350 1.2912 H 1 UNL1111111 0.1672 43 H 4.3744 0.0539 -0.8239 H 1 UNL1111111 0.1797 44 H 2.5345 2.0588 -1.6972 H 1 UNL1111111 0.3507 45 H 1.3790 -3.5818 0.7516 H 1 UNL1111111 0.1511 46 H 4.9068 -2.2921 -1.3388 H 1 UNL1111111 0.1500 47 H 3.4155 -4.1233 -0.5627 H 1 UNL1111111 0.1467 @BOND 1 26 7 1 2 25 7 1 3 31 9 1 4 23 5 1 5 44 3 1 6 7 5 1 7 7 8 1 8 46 21 1 9 3 15 1 10 2 13 2 11 5 9 1 12 5 4 1 13 9 32 1 14 9 11 1 15 43 19 1 16 21 19 ar 17 21 22 ar 18 47 22 1 19 33 11 1 20 19 16 ar 21 22 20 ar 22 36 12 1 23 8 28 1 24 8 27 1 25 8 6 1 26 35 12 1 27 13 14 1 28 13 1 1 29 11 1 1 30 11 10 1 31 15 38 1 32 15 37 1 33 15 14 1 34 16 14 1 35 16 18 ar 36 12 4 1 37 12 34 1 38 4 6 1 39 20 18 ar 40 20 45 1 41 14 17 1 42 18 42 1 43 6 10 1 44 6 24 1 45 10 30 1 46 10 29 1 47 17 39 1 48 17 41 1 49 17 40 1