@MOLECULE n-sulfo-11a-hydroxysaxitoxin sulfate 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.0885 0.1851 0.5327 S.O2 1 UNL1111111111 2.5765 2 S 6.9925 0.4403 0.4835 S.O2 1 UNL1111111111 2.5574 3 O -2.1887 -0.7355 -2.3817 O.3 1 UNL1111111111 -0.5684 4 O -2.8791 1.3202 -1.8436 O.3 1 UNL1111111111 -0.5616 5 O -4.7361 0.3811 -0.3929 O.3 1 UNL1111111111 -0.7298 6 O 3.1623 -0.0500 -0.3146 O.3 1 UNL1111111111 -0.4536 7 O -6.0613 1.6262 1.3076 O.3 1 UNL1111111111 -0.7967 8 O -7.2406 0.2279 -0.3151 O.2 1 UNL1111111111 -0.8865 9 O -5.8467 -0.8888 1.4475 O.2 1 UNL1111111111 -0.8768 10 O 4.9373 -1.2287 -1.1053 O.2 1 UNL1111111111 -0.5925 11 O 7.2997 -1.0731 -0.0058 O.3 1 UNL1111111111 -0.8103 12 O 7.3657 0.6161 1.8507 O.2 1 UNL1111111111 -0.8366 13 O 7.3671 1.3707 -0.5318 O.2 1 UNL1111111111 -0.8529 14 N -1.7309 -1.0282 0.6537 N.pl3 1 UNL1111111111 -0.4826 15 N 0.4228 1.5422 -0.7442 N.pl3 1 UNL1111111111 -0.5675 16 N -1.5539 1.3835 0.4712 N.2 1 UNL1111111111 -0.5691 17 N 0.4130 -2.0634 0.3072 N.2 1 UNL1111111111 -0.5837 18 N -1.3770 -3.4029 0.9374 N.pl3 1 UNL1111111111 -0.6120 19 N -0.2244 3.3586 0.7475 N.pl3 1 UNL1111111111 -0.5925 20 N 5.2171 0.4074 0.4911 N.am 1 UNL1111111111 -0.8850 21 C -1.4353 0.1043 -0.2463 C.3 1 UNL1111111111 0.2722 22 C 0.0135 0.1157 -0.8705 C.3 1 UNL1111111111 -0.0435 23 C -2.5987 0.0691 -1.3225 C.3 1 UNL1111111111 0.4671 24 C -3.7991 -0.6461 -0.6066 C.3 1 UNL1111111111 0.1100 25 C -3.1998 -1.2115 0.7003 C.3 1 UNL1111111111 -0.1287 26 C 0.9814 -0.7866 -0.0626 C.3 1 UNL1111111111 -0.0014 27 C -0.8584 -2.1339 0.5963 C.cat 1 UNL1111111111 0.5314 28 C -0.4929 2.1121 0.1969 C.cat 1 UNL1111111111 0.5072 29 C 2.2712 -1.0510 -0.8579 C.3 1 UNL1111111111 0.0011 30 C 4.4785 -0.3617 -0.3800 C.2 1 UNL1111111111 0.7694 31 H -0.0181 -0.1587 -1.9510 H 1 UNL1111111111 0.1964 32 H -4.2611 -1.4148 -1.2620 H 1 UNL1111111111 0.1591 33 H -3.5435 -0.6356 1.5986 H 1 UNL1111111111 0.2001 34 H -3.5085 -2.2632 0.8542 H 1 UNL1111111111 0.1673 35 H 1.2597 -0.2472 0.8964 H 1 UNL1111111111 0.1736 36 H 1.4195 1.6779 -0.6098 H 1 UNL1111111111 0.3107 37 H 2.1905 -0.8678 -1.9415 H 1 UNL1111111111 0.1486 38 H 2.6693 -2.0702 -0.6779 H 1 UNL1111111111 0.1795 39 H -3.4579 1.8360 -1.2209 H 1 UNL1111111111 0.3774 40 H -2.2990 -0.2651 -3.2445 H 1 UNL1111111111 0.3586 41 H -0.6704 -4.1295 1.0014 H 1 UNL1111111111 0.3062 42 H -2.0170 -3.4184 1.7147 H 1 UNL1111111111 0.2884 43 H 0.2387 4.0272 0.1531 H 1 UNL1111111111 0.3011 44 H -0.9762 3.7545 1.2967 H 1 UNL1111111111 0.3083 45 H -6.7742 2.2512 1.0895 H 1 UNL1111111111 0.3941 46 H 4.7077 1.0642 1.0859 H 1 UNL1111111111 0.3432 47 H 6.6387 -1.4738 -0.6356 H 1 UNL1111111111 0.4269 @BOND 1 1 5 1 2 1 7 1 3 1 8 2 4 1 9 2 5 2 11 1 6 2 12 2 7 2 13 2 8 2 20 1 9 3 23 1 10 3 40 1 11 4 23 1 12 4 39 1 13 5 24 1 14 6 29 1 15 6 30 1 16 7 45 1 17 10 30 2 18 11 47 1 19 14 21 1 20 14 25 1 21 14 27 1 22 15 22 1 23 15 28 1 24 15 36 1 25 16 21 1 26 16 28 2 27 17 26 1 28 17 27 2 29 18 27 1 30 18 41 1 31 18 42 1 32 19 28 1 33 19 43 1 34 19 44 1 35 20 30 am 36 20 46 1 37 21 22 1 38 21 23 1 39 22 26 1 40 22 31 1 41 23 24 1 42 24 25 1 43 24 32 1 44 25 33 1 45 25 34 1 46 26 29 1 47 26 35 1 48 29 37 1 49 29 38 1