@MOLECULE pachysiphine 50 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1787 2.3000 0.0670 O.3 1 UNL11111111111 -0.3168 2 O 2.7613 -2.8823 0.1801 O.3 1 UNL11111111111 -0.3792 3 O 0.6835 -3.7343 0.2330 O.2 1 UNL11111111111 -0.5858 4 N 0.5809 2.2290 1.1166 N.3 1 UNL11111111111 -0.4419 5 N -1.4142 -1.9340 0.4163 N.pl3 1 UNL11111111111 -0.4742 6 C 1.2907 0.8308 -0.7514 C.3 1 UNL11111111111 0.0342 7 C 0.0531 1.4185 -0.0142 C.3 1 UNL11111111111 0.0278 8 C -0.8570 0.3618 0.6625 C.3 1 UNL11111111111 0.0035 9 C 2.3081 1.9369 -1.0075 C.3 1 UNL11111111111 -0.0069 10 C 2.2051 3.2667 -0.3288 C.3 1 UNL11111111111 -0.0276 11 C 1.0955 3.5299 0.6790 C.3 1 UNL11111111111 -0.1204 12 C 1.9451 -0.2525 0.1501 C.3 1 UNL11111111111 -0.2379 13 C -0.9262 0.7724 2.1622 C.3 1 UNL11111111111 -0.2680 14 C -0.4337 2.2330 2.1860 C.3 1 UNL11111111111 -0.1016 15 C -0.3237 -1.0640 0.5156 C.2 1 UNL11111111111 0.2602 16 C 0.8726 0.2228 -2.1082 C.3 1 UNL11111111111 -0.2802 17 C -2.2596 0.2087 0.1321 C.ar 1 UNL11111111111 -0.1333 18 C 0.9857 -1.3762 0.3587 C.2 1 UNL11111111111 -0.3002 19 C -2.5529 -1.1849 0.0561 C.ar 1 UNL11111111111 0.2018 20 C 0.2246 1.2243 -3.0632 C.3 1 UNL11111111111 -0.4382 21 C -3.2177 1.1370 -0.2002 C.ar 1 UNL11111111111 -0.1015 22 C 1.4109 -2.7598 0.2573 C.2 1 UNL11111111111 0.6378 23 C -3.7995 -1.6456 -0.3348 C.ar 1 UNL11111111111 -0.2419 24 C -4.4795 0.6776 -0.6107 C.ar 1 UNL11111111111 -0.2047 25 C -4.7611 -0.6833 -0.6685 C.ar 1 UNL11111111111 -0.0854 26 C 3.2512 -4.2154 0.0737 C.3 1 UNL11111111111 -0.1740 27 H -0.5545 2.0269 -0.7264 H 1 UNL11111111111 0.1295 28 H 2.8317 1.8612 -1.9668 H 1 UNL11111111111 0.1511 29 H 2.6237 4.1626 -0.7910 H 1 UNL11111111111 0.1439 30 H 1.5184 4.0520 1.5693 H 1 UNL11111111111 0.1561 31 H 0.3247 4.1961 0.2346 H 1 UNL11111111111 0.1186 32 H 2.2278 0.2216 1.1210 H 1 UNL11111111111 0.1908 33 H 2.8980 -0.5972 -0.2943 H 1 UNL11111111111 0.1636 34 H -0.2593 0.1301 2.7677 H 1 UNL11111111111 0.1683 35 H -1.9391 0.6634 2.5754 H 1 UNL11111111111 0.1520 36 H -1.2645 2.9463 2.0256 H 1 UNL11111111111 0.1116 37 H 0.0600 2.4931 3.1438 H 1 UNL11111111111 0.1479 38 H 0.1729 -0.6197 -1.9399 H 1 UNL11111111111 0.1520 39 H 1.7612 -0.2354 -2.5861 H 1 UNL11111111111 0.1490 40 H -1.2895 -2.9238 0.2536 H 1 UNL11111111111 0.3534 41 H -0.7776 1.5145 -2.7272 H 1 UNL11111111111 0.1409 42 H 0.8168 2.1384 -3.1695 H 1 UNL11111111111 0.1411 43 H 0.1105 0.7886 -4.0635 H 1 UNL11111111111 0.1466 44 H -3.0115 2.2031 -0.1474 H 1 UNL11111111111 0.1507 45 H -4.0265 -2.7048 -0.3857 H 1 UNL11111111111 0.1679 46 H -5.2443 1.4006 -0.8826 H 1 UNL11111111111 0.1519 47 H -5.7502 -1.0152 -0.9837 H 1 UNL11111111111 0.1475 48 H 2.9478 -4.8034 0.9462 H 1 UNL11111111111 0.1399 49 H 4.3372 -4.0738 0.0447 H 1 UNL11111111111 0.1428 50 H 2.8812 -4.6829 -0.8443 H 1 UNL11111111111 0.1375 @BOND 1 1 9 1 2 1 10 1 3 2 22 1 4 2 26 1 5 3 22 2 6 4 7 1 7 4 11 1 8 4 14 1 9 5 15 1 10 5 19 1 11 5 40 1 12 6 7 1 13 6 9 1 14 6 12 1 15 6 16 1 16 7 8 1 17 7 27 1 18 8 13 1 19 8 15 1 20 8 17 1 21 9 10 1 22 9 28 1 23 10 11 1 24 10 29 1 25 11 30 1 26 11 31 1 27 12 18 1 28 12 32 1 29 12 33 1 30 13 14 1 31 13 34 1 32 13 35 1 33 14 36 1 34 14 37 1 35 15 18 2 36 16 20 1 37 16 38 1 38 16 39 1 39 17 19 ar 40 17 21 ar 41 18 22 1 42 19 23 ar 43 20 41 1 44 20 42 1 45 20 43 1 46 21 24 ar 47 21 44 1 48 23 25 ar 49 23 45 1 50 24 25 ar 51 24 46 1 52 25 47 1 53 26 48 1 54 26 49 1 55 26 50 1