@MOLECULE FDBD00450 44 44 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2984 -2.2630 1.1070 S.3 1 UNK -0.1508 2 S1 4.9348 -1.2239 -0.2744 S.2 1 UNK -0.0750 3 O -4.4210 2.3178 -1.1210 O.2 1 UNK -0.3964 4 O1 -6.0777 0.9005 -1.4335 O.2 1 UNK -0.1303 5 N 4.3615 2.1664 0.4213 N.4 1 UNK 0.2356 6 N1 2.5553 -0.3161 -0.7176 N.ar 1 UNK -0.2427 7 N2 -2.5833 -1.0113 0.7361 N.pl3 1 UNK -0.2364 8 N3 -3.6949 1.0570 1.2990 N.pl3 1 UNK -0.2399 9 N4 -4.9024 1.1754 -1.1490 N.4 1 UNK 0.0062 10 C 4.3264 1.4060 -0.8353 C.3 1 UNK 0.0174 11 C1 3.8208 0.0301 -0.6366 C.ar 1 UNK 0.1231 12 C2 -1.2638 -3.0761 0.6511 C.3 1 UNK 0.0300 13 C3 2.4473 -1.6720 -0.4769 C.ar 1 UNK 0.0587 14 C4 1.0896 -2.2936 -0.5171 C.3 1 UNK 0.0366 15 C5 -2.2110 -2.1383 -0.0870 C.3 1 UNK 0.0869 16 C6 3.6288 -2.3341 -0.2175 C.ar 1 UNK -0.0004 17 C7 3.0291 2.6687 0.7442 C.3 1 UNK -0.0430 18 C8 5.3171 3.2656 0.3192 C.3 1 UNK -0.0430 19 C9 -3.4397 0.0328 0.3800 C.2 1 UNK 0.2783 20 C10 -4.0387 0.0954 -0.8289 C.2 1 UNK 0.1692 21 C11 -3.1765 1.2127 2.6369 C.3 1 UNK 0.0670 22 H -4.9581 3.0577 -1.3260 H 1 UNK 0.3292 23 H1 4.6628 1.5473 1.1738 H 1 UNK 0.2032 24 H2 -2.1939 -0.9755 1.6396 H 1 UNK 0.2911 25 H3 -4.3082 1.7636 0.9928 H 1 UNK 0.2908 26 H4 5.3172 1.3554 -1.2362 H 1 UNK 0.0887 27 H5 3.6621 1.9084 -1.5071 H 1 UNK 0.0887 28 H6 -1.7455 -3.4198 1.5425 H 1 UNK 0.0413 29 H7 -1.0303 -3.8881 -0.0054 H 1 UNK 0.0413 30 H8 0.4802 -1.7530 -1.2109 H 1 UNK 0.0440 31 H9 1.1968 -3.3145 -0.8189 H 1 UNK 0.0440 32 H10 -1.7267 -1.7791 -0.9709 H 1 UNK 0.0732 33 H11 -3.0984 -2.6823 -0.3350 H 1 UNK 0.0732 34 H12 3.7141 -3.3433 -0.0194 H 1 UNK 0.0712 35 H13 2.6954 3.3213 -0.0353 H 1 UNK 0.0778 36 H14 3.0650 3.2064 1.6686 H 1 UNK 0.0778 37 H15 2.3505 1.8465 0.8359 H 1 UNK 0.0778 38 H16 5.0172 3.9271 -0.4665 H 1 UNK 0.0778 39 H17 6.2894 2.8741 0.1042 H 1 UNK 0.0778 40 H18 5.3450 3.8011 1.2451 H 1 UNK 0.0778 41 H19 -3.8672 -0.6472 -1.5248 H 1 UNK 0.0959 42 H20 -2.5254 0.3947 2.8646 H 1 UNK 0.0687 43 H21 -3.9879 1.2276 3.3343 H 1 UNK 0.0687 44 H22 -2.6319 2.1313 2.7037 H 1 UNK 0.0687 @BOND 1 1 12 1 2 1 14 1 3 2 11 ar 4 2 16 ar 5 3 9 1 6 4 9 2 7 5 10 1 8 5 17 1 9 5 18 1 10 6 11 ar 11 6 13 ar 12 7 15 1 13 7 19 1 14 8 19 1 15 8 21 1 16 9 20 1 17 10 11 1 18 12 15 1 19 13 14 1 20 13 16 ar 21 19 20 2 22 3 22 1 23 5 23 1 24 7 24 1 25 8 25 1 26 10 26 1 27 10 27 1 28 12 28 1 29 12 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 20 41 1 42 21 42 1 43 21 43 1 44 21 44 1