@MOLECULE hepps 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.9157 0.3932 1.2445 O.2 1 UNL11111 -0.8944 2 S -4.2725 -0.2811 0.1501 S.O2 1 UNL11111 2.3930 3 O -3.9477 -1.6788 0.2524 O.2 1 UNL11111 -0.8949 4 O -5.2731 -0.1153 -1.1653 O.3 1 UNL11111 -0.8560 5 C -2.9166 0.6658 -0.4915 C.3 1 UNL11111 -0.5820 6 C -1.5672 0.1946 0.0479 C.3 1 UNL11111 -0.2580 7 C -0.4250 0.9361 -0.6817 C.3 1 UNL11111 -0.1139 8 N 0.8393 0.6935 0.0568 N.3 1 UNL11111 -0.4293 9 C 1.3842 -0.6550 -0.2351 C.3 1 UNL11111 -0.1271 10 C 2.6476 -0.8819 0.6276 C.3 1 UNL11111 -0.1246 11 N 3.6524 0.1441 0.2597 N.3 1 UNL11111 -0.4351 12 C 3.1188 1.4901 0.5764 C.3 1 UNL11111 -0.1171 13 C 1.8498 1.7271 -0.2778 C.3 1 UNL11111 -0.1287 14 C 4.9560 -0.0986 0.9226 C.3 1 UNL11111 -0.1798 15 C 5.7239 -1.1378 0.0743 C.3 1 UNL11111 0.0039 16 O 5.8288 -0.7072 -1.2647 O.3 1 UNL11111 -0.5494 17 H -6.1416 -0.5260 -1.1329 H 1 UNL11111 0.3886 18 H -3.0652 1.7418 -0.2576 H 1 UNL11111 0.1871 19 H -2.9224 0.6134 -1.6030 H 1 UNL11111 0.1904 20 H -1.4402 -0.9019 -0.0742 H 1 UNL11111 0.1615 21 H -1.4719 0.3848 1.1391 H 1 UNL11111 0.1678 22 H -0.6338 2.0284 -0.6781 H 1 UNL11111 0.1363 23 H -0.3745 0.6220 -1.7450 H 1 UNL11111 0.1168 24 H 0.6179 -1.4136 0.0330 H 1 UNL11111 0.1438 25 H 1.6351 -0.7949 -1.3085 H 1 UNL11111 0.1272 26 H 3.0639 -1.8890 0.4141 H 1 UNL11111 0.1414 27 H 2.3756 -0.8506 1.7049 H 1 UNL11111 0.1312 28 H 2.8726 1.6126 1.6531 H 1 UNL11111 0.1309 29 H 3.8837 2.2516 0.3129 H 1 UNL11111 0.1402 30 H 1.4287 2.7253 -0.0325 H 1 UNL11111 0.1376 31 H 2.1223 1.7288 -1.3550 H 1 UNL11111 0.1286 32 H 4.8653 -0.4398 1.9724 H 1 UNL11111 0.1258 33 H 5.5417 0.8471 0.9391 H 1 UNL11111 0.1514 34 H 5.2310 -2.1257 0.0802 H 1 UNL11111 0.1150 35 H 6.7722 -1.2403 0.4064 H 1 UNL11111 0.1343 36 H 4.9683 -0.3055 -1.5351 H 1 UNL11111 0.3375 @BOND 1 1 2 2 2 2 3 2 3 2 4 1 4 2 5 1 5 4 17 1 6 5 6 1 7 5 18 1 8 5 19 1 9 6 7 1 10 6 20 1 11 6 21 1 12 7 8 1 13 7 22 1 14 7 23 1 15 8 9 1 16 8 13 1 17 9 10 1 18 9 24 1 19 9 25 1 20 10 11 1 21 10 26 1 22 10 27 1 23 11 12 1 24 11 14 1 25 12 13 1 26 12 28 1 27 12 29 1 28 13 30 1 29 13 31 1 30 14 15 1 31 14 32 1 32 14 33 1 33 15 16 1 34 15 34 1 35 15 35 1 36 16 36 1