@MOLECULE optochin 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5784 0.8301 2.7932 O.3 1 UNL1111111111 -0.5416 2 O 4.0426 -1.8148 -0.3112 O.3 1 UNL1111111111 -0.3364 3 N -1.7448 0.2427 -0.6778 N.3 1 UNL1111111111 -0.4003 4 N 2.0724 3.2987 -0.6644 N.ar 1 UNL1111111111 -0.3592 5 C -3.1068 -1.7180 0.3155 C.3 1 UNL1111111111 -0.1040 6 C -3.9607 -0.9544 -0.7280 C.3 1 UNL1111111111 -0.1554 7 C -1.8405 0.3934 0.7983 C.3 1 UNL1111111111 0.0018 8 C -2.6565 -0.7624 1.4347 C.3 1 UNL1111111111 -0.3213 9 C -3.1247 0.2570 -1.2319 C.3 1 UNL1111111111 -0.1235 10 C -1.8468 -2.2523 -0.3973 C.3 1 UNL1111111111 -0.3174 11 C -1.1088 -1.0498 -1.0367 C.3 1 UNL1111111111 -0.1161 12 C -5.3077 -0.5139 -0.1411 C.3 1 UNL1111111111 -0.2688 13 C -0.4253 0.4665 1.4382 C.3 1 UNL1111111111 0.1192 14 C 0.4743 1.4412 0.7222 C.ar 1 UNL1111111111 -0.0006 15 C -6.2606 -0.0332 -1.2357 C.3 1 UNL1111111111 -0.4389 16 C 1.7214 1.0229 0.1697 C.ar 1 UNL1111111111 -0.0028 17 C 0.0859 2.7530 0.5874 C.ar 1 UNL1111111111 -0.2251 18 C 2.4796 1.9949 -0.5340 C.ar 1 UNL1111111111 0.0979 19 C 2.2373 -0.2955 0.2813 C.ar 1 UNL1111111111 -0.3346 20 C 0.9255 3.6601 -0.1186 C.ar 1 UNL1111111111 0.0497 21 C 3.7247 1.6363 -1.1457 C.ar 1 UNL1111111111 -0.0842 22 C 3.4331 -0.6058 -0.3200 C.ar 1 UNL1111111111 0.2661 23 C 4.1939 0.3605 -1.0486 C.ar 1 UNL1111111111 -0.2204 24 C 3.3832 -2.8797 0.3878 C.3 1 UNL1111111111 -0.0158 25 C 4.3235 -4.0601 0.1955 C.3 1 UNL1111111111 -0.4665 26 H -3.6908 -2.5584 0.7424 H 1 UNL1111111111 0.1304 27 H -4.1563 -1.6386 -1.5852 H 1 UNL1111111111 0.1366 28 H -2.3600 1.3656 0.9937 H 1 UNL1111111111 0.1377 29 H -3.5256 -0.3635 1.9822 H 1 UNL1111111111 0.1408 30 H -2.0609 -1.3020 2.1920 H 1 UNL1111111111 0.1548 31 H -3.0495 0.2496 -2.3379 H 1 UNL1111111111 0.1401 32 H -3.6022 1.2199 -0.9612 H 1 UNL1111111111 0.1408 33 H -2.1197 -2.9951 -1.1633 H 1 UNL1111111111 0.1361 34 H -1.1953 -2.7760 0.3205 H 1 UNL1111111111 0.1384 35 H -0.0443 -1.0162 -0.7297 H 1 UNL1111111111 0.1431 36 H -1.1001 -1.1333 -2.1441 H 1 UNL1111111111 0.1417 37 H -5.1580 0.2862 0.6084 H 1 UNL1111111111 0.1388 38 H -5.7693 -1.3560 0.4101 H 1 UNL1111111111 0.1370 39 H 0.0224 -0.5511 1.5322 H 1 UNL1111111111 0.1558 40 H -5.8370 0.8059 -1.7985 H 1 UNL1111111111 0.1440 41 H -6.4838 -0.8313 -1.9527 H 1 UNL1111111111 0.1437 42 H -7.2133 0.3028 -0.8110 H 1 UNL1111111111 0.1433 43 H -0.7944 1.7778 2.8938 H 1 UNL1111111111 0.3147 44 H -0.8611 3.1135 0.9776 H 1 UNL1111111111 0.1596 45 H 1.6842 -1.0309 0.8559 H 1 UNL1111111111 0.1681 46 H 0.6300 4.7085 -0.2407 H 1 UNL1111111111 0.1674 47 H 4.2705 2.4145 -1.6839 H 1 UNL1111111111 0.1751 48 H 5.1327 0.0481 -1.5023 H 1 UNL1111111111 0.1745 49 H 3.2735 -2.5998 1.4511 H 1 UNL1111111111 0.1310 50 H 2.3936 -3.0530 -0.0706 H 1 UNL1111111111 0.1289 51 H 3.9385 -4.9599 0.6869 H 1 UNL1111111111 0.1534 52 H 4.4647 -4.2889 -0.8696 H 1 UNL1111111111 0.1607 53 H 5.3192 -3.8483 0.6081 H 1 UNL1111111111 0.1617 @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