@MOLECULE razupenem 48 51 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0131 2.8830 1.0578 S.3 1 UNL1111111111 0.1773 2 S 3.0893 2.6796 0.5944 S.2 1 UNL1111111111 0.2511 3 O -2.0786 -1.3222 -2.2472 O.2 1 UNL1111111111 -0.3575 4 O -4.7948 -1.8519 0.0691 O.3 1 UNL1111111111 -0.5640 5 O -1.7180 3.1408 -2.2776 O.3 1 UNL1111111111 -0.5126 6 O -0.0833 1.6412 -2.5701 O.2 1 UNL1111111111 -0.4445 7 N -2.6076 0.5002 -0.7713 N.am 1 UNL1111111111 -0.4680 8 N 1.4863 0.6508 0.6347 N.ar 1 UNL1111111111 -0.4069 9 N 2.2686 -3.5838 0.2219 N.3 1 UNL1111111111 -0.5374 10 C -2.9161 0.0484 0.6626 C.3 1 UNL1111111111 0.0350 11 C -2.5140 -1.4089 0.2597 C.3 1 UNL1111111111 -0.2654 12 C -2.0071 0.9043 1.5873 C.3 1 UNL1111111111 -0.0878 13 C -2.3171 -0.8808 -1.1783 C.2 1 UNL1111111111 0.5872 14 C -3.5757 -2.4853 0.4164 C.3 1 UNL1111111111 0.1827 15 C -1.5758 1.4597 -0.6823 C.2 1 UNL1111111111 0.1333 16 C -1.2196 1.7383 0.5946 C.2 1 UNL1111111111 -0.2002 17 C -1.1331 0.0776 2.5179 C.3 1 UNL1111111111 -0.4519 18 C -3.6469 -2.9997 1.8529 C.3 1 UNL1111111111 -0.5069 19 C -1.0206 2.0336 -1.9321 C.2 1 UNL1111111111 0.6247 20 C 1.4755 1.9556 0.7678 C.ar 1 UNL1111111111 -0.0261 21 C 2.9091 -1.2718 0.1822 C.2 1 UNL1111111111 -0.0509 22 C 2.7702 0.1489 0.3739 C.ar 1 UNL1111111111 0.1434 23 C 3.6831 -3.4451 -0.2645 C.3 1 UNL1111111111 0.0689 24 C 1.7128 -2.1993 0.2972 C.3 1 UNL1111111111 -0.0984 25 C 4.0131 -1.9697 -0.1336 C.2 1 UNL1111111111 -0.1879 26 C 3.7580 1.1044 0.3299 C.ar 1 UNL1111111111 -0.3642 27 C 3.7429 -3.8712 -1.7356 C.3 1 UNL1111111111 -0.4430 28 H -3.9908 0.1639 0.8914 H 1 UNL1111111111 0.1780 29 H -1.5499 -1.7393 0.6966 H 1 UNL1111111111 0.1894 30 H -2.6612 1.5750 2.2002 H 1 UNL1111111111 0.1557 31 H -3.4004 -3.3170 -0.3084 H 1 UNL1111111111 0.1321 32 H -0.3076 -0.4119 1.9780 H 1 UNL1111111111 0.1745 33 H -1.7131 -0.6959 3.0320 H 1 UNL1111111111 0.1443 34 H -0.6643 0.7003 3.2910 H 1 UNL1111111111 0.1578 35 H -2.7019 -3.4565 2.1685 H 1 UNL1111111111 0.1619 36 H -4.4309 -3.7553 1.9714 H 1 UNL1111111111 0.1507 37 H -3.8760 -2.1855 2.5526 H 1 UNL1111111111 0.1628 38 H -5.5461 -2.4694 0.1429 H 1 UNL1111111111 0.3217 39 H -1.3896 3.5585 -3.1166 H 1 UNL1111111111 0.3521 40 H 4.3714 -4.0754 0.3442 H 1 UNL1111111111 0.1254 41 H 1.1249 -2.0289 1.2154 H 1 UNL1111111111 0.1351 42 H 1.0303 -2.0548 -0.5726 H 1 UNL1111111111 0.1719 43 H 5.0076 -1.6114 -0.3065 H 1 UNL1111111111 0.1573 44 H 2.2429 -4.0329 1.1316 H 1 UNL1111111111 0.2454 45 H 4.8044 0.9397 0.1515 H 1 UNL1111111111 0.1924 46 H 3.0664 -3.2584 -2.3482 H 1 UNL1111111111 0.1675 47 H 3.4138 -4.9107 -1.8514 H 1 UNL1111111111 0.1540 48 H 4.7537 -3.7768 -2.1401 H 1 UNL1111111111 0.1398 @BOND 1 1 16 1 2 1 20 1 3 2 20 ar 4 2 26 ar 5 3 13 2 6 4 14 1 7 4 38 1 8 5 19 1 9 5 39 1 10 6 19 2 11 7 10 1 12 7 13 am 13 7 15 1 14 8 20 ar 15 8 22 ar 16 9 23 1 17 9 24 1 18 9 44 1 19 10 11 1 20 10 12 1 21 10 28 1 22 11 13 1 23 11 14 1 24 11 29 1 25 12 16 1 26 12 17 1 27 12 30 1 28 14 18 1 29 14 31 1 30 15 16 2 31 15 19 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 38 21 22 1 39 21 24 1 40 21 25 2 41 22 26 ar 42 23 25 1 43 23 27 1 44 23 40 1 45 24 41 1 46 24 42 1 47 25 43 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1