@MOLECULE ns-398 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 S -1.6932 2.9638 0.0766 S.O2 1 UNL11111111 2.3903 2 O -0.4693 -1.1178 -1.0002 O.3 1 UNL11111111 -0.3992 3 O -3.0619 2.6041 0.3353 O.2 1 UNL11111111 -0.8916 4 O -0.8391 3.5209 1.0885 O.2 1 UNL11111111 -0.8912 5 O 5.1074 0.1266 0.5484 O.2 1 UNL11111111 -0.4143 6 O 4.4003 -1.7895 -0.1259 O.2 1 UNL11111111 -0.4119 7 N -0.9863 1.4496 -0.4660 N.pl3 1 UNL11111111 -0.8303 8 N 4.2172 -0.6161 0.1621 N.pl3 1 UNL11111111 0.6400 9 C -0.8867 -2.2119 -0.1598 C.3 1 UNL11111111 0.1329 10 C -1.9969 -1.6939 0.7609 C.3 1 UNL11111111 -0.3264 11 C -1.4056 -3.2497 -1.1604 C.3 1 UNL11111111 -0.3063 12 C -2.6218 -2.8728 1.5148 C.3 1 UNL11111111 -0.2585 13 C -2.0391 -4.4175 -0.3974 C.3 1 UNL11111111 -0.2564 14 C -3.1570 -3.9199 0.5286 C.3 1 UNL11111111 -0.2674 15 C 0.5730 -0.3829 -0.5066 C.ar 1 UNL11111111 0.0762 16 C 0.2996 0.9894 -0.2191 C.ar 1 UNL11111111 0.2594 17 C 1.8431 -0.9137 -0.3974 C.ar 1 UNL11111111 -0.1165 18 C 1.3603 1.7904 0.2321 C.ar 1 UNL11111111 -0.2749 19 C 2.8802 -0.0781 0.0394 C.ar 1 UNL11111111 -0.1393 20 C 2.6379 1.2595 0.3605 C.ar 1 UNL11111111 -0.0399 21 C -1.6105 3.9738 -1.3707 C.3 1 UNL11111111 -0.7539 22 H -0.0249 -2.6023 0.4212 H 1 UNL11111111 0.1296 23 H -2.7703 -1.1689 0.1680 H 1 UNL11111111 0.1514 24 H -1.5960 -0.9467 1.4695 H 1 UNL11111111 0.1468 25 H -0.5811 -3.6007 -1.8087 H 1 UNL11111111 0.1518 26 H -2.1413 -2.7825 -1.8421 H 1 UNL11111111 0.1525 27 H -3.4396 -2.5114 2.1661 H 1 UNL11111111 0.1398 28 H -1.8759 -3.3322 2.1904 H 1 UNL11111111 0.1412 29 H -1.2682 -4.9506 0.1912 H 1 UNL11111111 0.1405 30 H -2.4406 -5.1596 -1.1125 H 1 UNL11111111 0.1371 31 H -3.5986 -4.7701 1.0812 H 1 UNL11111111 0.1360 32 H -3.9795 -3.4875 -0.0715 H 1 UNL11111111 0.1394 33 H 2.0370 -1.9607 -0.6503 H 1 UNL11111111 0.1945 34 H 1.1982 2.8333 0.5183 H 1 UNL11111111 0.2011 35 H -1.6535 0.7044 -0.7180 H 1 UNL11111111 0.3402 36 H 3.4588 1.8919 0.7179 H 1 UNL11111111 0.1827 37 H -0.9137 3.5870 -2.1291 H 1 UNL11111111 0.1984 38 H -2.5900 4.0673 -1.8638 H 1 UNL11111111 0.1985 39 H -1.2745 4.9952 -1.1351 H 1 UNL11111111 0.1974 @BOND 1 37 21 1 2 38 21 1 3 26 11 1 4 25 11 1 5 21 39 1 6 21 1 1 7 11 13 1 8 11 9 1 9 30 13 1 10 2 15 1 11 2 9 1 12 35 7 1 13 33 17 1 14 15 17 ar 15 15 16 ar 16 7 16 1 17 7 1 1 18 13 29 1 19 13 14 1 20 17 19 ar 21 16 18 ar 22 9 22 1 23 9 10 1 24 6 8 2 25 32 14 1 26 19 8 1 27 19 20 ar 28 1 3 2 29 1 4 2 30 8 5 2 31 23 10 1 32 18 20 ar 33 18 34 1 34 20 36 1 35 14 31 1 36 14 12 1 37 10 24 1 38 10 12 1 39 12 27 1 40 12 28 1