@MOLECULE optochin 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1148 2.0839 2.2164 O.3 1 UNL1111111111 -0.5533 2 O 2.9598 -2.4075 -0.0702 O.3 1 UNL1111111111 -0.3355 3 N -3.0856 0.6973 0.6757 N.3 1 UNL1111111111 -0.4160 4 N 2.7913 3.0573 -0.5837 N.ar 1 UNL1111111111 -0.3596 5 C -2.6244 -0.4572 -1.5932 C.3 1 UNL1111111111 -0.0901 6 C -2.8361 -1.5245 -0.4917 C.3 1 UNL1111111111 -0.1520 7 C -1.8349 1.2387 0.0687 C.3 1 UNL1111111111 -0.0158 8 C -1.4489 0.4619 -1.2104 C.3 1 UNL1111111111 -0.3278 9 C -2.9819 -0.7735 0.8612 C.3 1 UNL1111111111 -0.1284 10 C -3.9087 0.3953 -1.6754 C.3 1 UNL1111111111 -0.3275 11 C -4.2021 0.9763 -0.2684 C.3 1 UNL1111111111 -0.1123 12 C -1.6887 -2.5419 -0.4696 C.3 1 UNL1111111111 -0.2641 13 C -0.7174 1.2400 1.1484 C.3 1 UNL1111111111 0.1223 14 C 0.5402 1.8476 0.5892 C.ar 1 UNL1111111111 -0.0101 15 C -1.9840 -3.7044 0.4767 C.3 1 UNL1111111111 -0.4413 16 C 1.6291 1.0336 0.1592 C.ar 1 UNL1111111111 -0.0101 17 C 0.6287 3.2138 0.4693 C.ar 1 UNL1111111111 -0.1980 18 C 2.7298 1.6933 -0.4472 C.ar 1 UNL1111111111 0.0925 19 C 1.6746 -0.3771 0.3138 C.ar 1 UNL1111111111 -0.3417 20 C 1.7883 3.7854 -0.1255 C.ar 1 UNL1111111111 0.0385 21 C 3.8414 0.9351 -0.9390 C.ar 1 UNL1111111111 -0.0821 22 C 2.7662 -1.0702 -0.1513 C.ar 1 UNL1111111111 0.2703 23 C 3.8617 -0.4206 -0.8010 C.ar 1 UNL1111111111 -0.2225 24 C 1.9782 -3.1751 0.6393 C.3 1 UNL1111111111 -0.0193 25 C 2.5392 -4.5885 0.5970 C.3 1 UNL1111111111 -0.4650 26 H -2.4244 -0.9454 -2.5689 H 1 UNL1111111111 0.1353 27 H -3.7843 -2.0685 -0.7068 H 1 UNL1111111111 0.1345 28 H -2.0366 2.3117 -0.1946 H 1 UNL1111111111 0.1527 29 H -0.5266 -0.1279 -1.0678 H 1 UNL1111111111 0.1559 30 H -1.2211 1.1622 -2.0321 H 1 UNL1111111111 0.1478 31 H -3.8894 -1.1131 1.4000 H 1 UNL1111111111 0.1352 32 H -2.1280 -0.9881 1.5346 H 1 UNL1111111111 0.1436 33 H -4.7560 -0.2114 -2.0316 H 1 UNL1111111111 0.1379 34 H -3.7818 1.2049 -2.4131 H 1 UNL1111111111 0.1446 35 H -4.3548 2.0735 -0.3131 H 1 UNL1111111111 0.1398 36 H -5.1329 0.5466 0.1523 H 1 UNL1111111111 0.1369 37 H -0.7440 -2.0432 -0.1791 H 1 UNL1111111111 0.1382 38 H -1.5176 -2.9291 -1.4936 H 1 UNL1111111111 0.1399 39 H -0.5500 0.2304 1.5854 H 1 UNL1111111111 0.1349 40 H -2.1174 -3.3641 1.5096 H 1 UNL1111111111 0.1442 41 H -2.8997 -4.2331 0.1878 H 1 UNL1111111111 0.1435 42 H -1.1707 -4.4387 0.4714 H 1 UNL1111111111 0.1412 43 H -2.0718 1.9349 2.4050 H 1 UNL1111111111 0.3399 44 H -0.1709 3.8613 0.8285 H 1 UNL1111111111 0.1815 45 H 0.8559 -0.8776 0.8179 H 1 UNL1111111111 0.1663 46 H 1.8801 4.8724 -0.2309 H 1 UNL1111111111 0.1685 47 H 4.6591 1.4806 -1.4160 H 1 UNL1111111111 0.1751 48 H 4.6884 -1.0307 -1.1599 H 1 UNL1111111111 0.1743 49 H 1.8893 -2.7893 1.6702 H 1 UNL1111111111 0.1317 50 H 1.0109 -3.0946 0.1111 H 1 UNL1111111111 0.1298 51 H 1.8745 -5.2953 1.1049 H 1 UNL1111111111 0.1526 52 H 2.6756 -4.9328 -0.4370 H 1 UNL1111111111 0.1608 53 H 3.5239 -4.6413 1.0809 H 1 UNL1111111111 0.1619 @BOND 1 1 13 1 2 1 43 1 3 2 22 1 4 2 24 1 5 3 7 1 6 3 9 1 7 3 11 1 8 4 18 ar 9 4 20 ar 10 5 6 1 11 5 8 1 12 5 10 1 13 5 26 1 14 6 9 1 15 6 12 1 16 6 27 1 17 7 8 1 18 7 13 1 19 7 28 1 20 8 29 1 21 8 30 1 22 9 31 1 23 9 32 1 24 10 11 1 25 10 33 1 26 10 34 1 27 11 35 1 28 11 36 1 29 12 15 1 30 12 37 1 31 12 38 1 32 13 14 1 33 13 39 1 34 14 16 ar 35 14 17 ar 36 15 40 1 37 15 41 1 38 15 42 1 39 16 18 ar 40 16 19 ar 41 17 20 ar 42 17 44 1 43 18 21 ar 44 19 22 ar 45 19 45 1 46 20 46 1 47 21 23 ar 48 21 47 1 49 22 23 ar 50 23 48 1 51 24 25 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 25 53 1