@MOLECULE nupafant 63 65 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.8516 1.5366 -0.7183 S.O2 1 UNL1111111111 2.3270 2 O -5.7993 0.4073 1.5364 O.3 1 UNL1111111111 -0.4050 3 O -1.7380 2.8439 -0.1153 O.2 1 UNL1111111111 -0.9120 4 O -2.7860 1.2950 -1.7961 O.2 1 UNL1111111111 -0.9064 5 N -2.2209 0.3724 0.5303 N.3 1 UNL1111111111 -0.7473 6 N 4.3119 -0.8289 -0.7531 N.ar 1 UNL1111111111 -0.3640 7 N 4.4312 -1.7623 1.3191 N.ar 1 UNL1111111111 -0.3899 8 N 6.4227 1.2858 2.1068 N.ar 1 UNL1111111111 -0.3863 9 C -3.6170 -0.0812 0.6397 C.3 1 UNL1111111111 0.0492 10 C -3.6723 -1.5620 1.0707 C.3 1 UNL1111111111 -0.3020 11 C -3.0485 -2.5017 0.0227 C.3 1 UNL1111111111 -0.0502 12 C -4.4420 0.7747 1.6390 C.3 1 UNL1111111111 -0.1000 13 C -3.8819 -2.5341 -1.2633 C.3 1 UNL1111111111 -0.4606 14 C -2.9391 -3.9158 0.6099 C.3 1 UNL1111111111 -0.4636 15 C -1.5303 0.5901 1.8096 C.3 1 UNL1111111111 -0.2381 16 C -0.2441 1.0043 -1.1988 C.ar 1 UNL1111111111 -0.3640 17 C -0.0914 -0.1141 -2.0140 C.ar 1 UNL1111111111 -0.0511 18 C 0.8720 1.6872 -0.7194 C.ar 1 UNL1111111111 -0.0618 19 C 2.3031 0.0679 -1.7922 C.ar 1 UNL1111111111 0.0006 20 C 3.6882 -0.4871 -2.0239 C.3 1 UNL1111111111 -0.0952 21 C 1.1869 -0.5867 -2.3112 C.ar 1 UNL1111111111 -0.1923 22 C 2.1480 1.2198 -1.0197 C.ar 1 UNL1111111111 -0.1842 23 C -6.5315 1.1339 0.5521 C.3 1 UNL1111111111 -0.0253 24 C 5.0477 0.0594 0.0339 C.ar 1 UNL1111111111 0.0960 25 C 3.9201 -1.9026 0.0971 C.ar 1 UNL1111111111 0.3081 26 C 5.1353 -0.5549 1.3303 C.ar 1 UNL1111111111 -0.0292 27 C -7.8084 0.3226 0.3655 C.3 1 UNL1111111111 -0.4578 28 C 5.6639 1.2881 -0.2082 C.ar 1 UNL1111111111 -0.2857 29 C 3.0792 -3.0196 -0.3708 C.3 1 UNL1111111111 -0.4471 30 C 5.8478 0.1036 2.3459 C.ar 1 UNL1111111111 0.0972 31 C 6.3343 1.8539 0.8742 C.ar 1 UNL1111111111 0.0663 32 H -4.1073 -0.0062 -0.3737 H 1 UNL1111111111 0.1715 33 H -3.1645 -1.7001 2.0416 H 1 UNL1111111111 0.1370 34 H -4.7332 -1.8347 1.2432 H 1 UNL1111111111 0.1552 35 H -2.0220 -2.1311 -0.2194 H 1 UNL1111111111 0.1405 36 H -4.2040 0.5303 2.6900 H 1 UNL1111111111 0.1395 37 H -4.2933 1.8556 1.4838 H 1 UNL1111111111 0.1332 38 H -4.9205 -2.8141 -1.0610 H 1 UNL1111111111 0.1417 39 H -3.8946 -1.5528 -1.7563 H 1 UNL1111111111 0.1569 40 H -3.4782 -3.2536 -1.9815 H 1 UNL1111111111 0.1359 41 H -3.9227 -4.3087 0.8895 H 1 UNL1111111111 0.1453 42 H -2.5000 -4.6118 -0.1111 H 1 UNL1111111111 0.1384 43 H -2.3100 -3.9271 1.5055 H 1 UNL1111111111 0.1398 44 H -1.7532 1.5665 2.2766 H 1 UNL1111111111 0.1407 45 H -1.7994 -0.2017 2.5307 H 1 UNL1111111111 0.1492 46 H -0.4371 0.5123 1.6612 H 1 UNL1111111111 0.1455 47 H -0.9635 -0.6377 -2.4219 H 1 UNL1111111111 0.1724 48 H 0.7629 2.5907 -0.1051 H 1 UNL1111111111 0.1819 49 H 4.3241 0.2576 -2.5651 H 1 UNL1111111111 0.1718 50 H 3.6692 -1.3976 -2.6717 H 1 UNL1111111111 0.1658 51 H 1.3040 -1.4656 -2.9408 H 1 UNL1111111111 0.1543 52 H 3.0221 1.7432 -0.6320 H 1 UNL1111111111 0.1640 53 H -5.9548 1.2226 -0.3848 H 1 UNL1111111111 0.1254 54 H -6.7312 2.1420 0.9575 H 1 UNL1111111111 0.1169 55 H -7.6227 -0.5861 -0.2186 H 1 UNL1111111111 0.1515 56 H -8.2084 0.0015 1.3376 H 1 UNL1111111111 0.1620 57 H -8.5817 0.9067 -0.1427 H 1 UNL1111111111 0.1486 58 H 5.6321 1.7731 -1.1752 H 1 UNL1111111111 0.1727 59 H 2.9282 -3.7598 0.4400 H 1 UNL1111111111 0.1983 60 H 3.5376 -3.5588 -1.2150 H 1 UNL1111111111 0.1752 61 H 2.0783 -2.6755 -0.6821 H 1 UNL1111111111 0.1760 62 H 5.9513 -0.3218 3.3512 H 1 UNL1111111111 0.1916 63 H 6.8432 2.8224 0.7843 H 1 UNL1111111111 0.1758 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 16 1 5 2 12 1 6 2 23 1 7 5 9 1 8 5 15 1 9 6 20 1 10 6 24 ar 11 6 25 ar 12 7 25 ar 13 7 26 ar 14 8 30 ar 15 8 31 ar 16 9 10 1 17 9 12 1 18 9 32 1 19 10 11 1 20 10 33 1 21 10 34 1 22 11 13 1 23 11 14 1 24 11 35 1 25 12 36 1 26 12 37 1 27 13 38 1 28 13 39 1 29 13 40 1 30 14 41 1 31 14 42 1 32 14 43 1 33 15 44 1 34 15 45 1 35 15 46 1 36 16 17 ar 37 16 18 ar 38 17 21 ar 39 17 47 1 40 18 22 ar 41 18 48 1 42 19 20 1 43 19 21 ar 44 19 22 ar 45 20 49 1 46 20 50 1 47 21 51 1 48 22 52 1 49 23 27 1 50 23 53 1 51 23 54 1 52 24 26 ar 53 24 28 ar 54 25 29 1 55 26 30 ar 56 27 55 1 57 27 56 1 58 27 57 1 59 28 31 ar 60 28 58 1 61 29 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 31 63 1