@MOLECULE tetrodotoxin 39 42 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0964 0.3217 -1.6044 O.3 1 UNL1111111111 -0.4119 2 O 1.8027 1.6819 0.1610 O.3 1 UNL1111111111 -0.4621 3 O 0.1662 1.8332 2.3972 O.3 1 UNL1111111111 -0.5397 4 O 3.3431 -0.5255 -0.2390 O.3 1 UNL1111111111 -0.5107 5 O -1.4114 1.5285 -1.4616 O.3 1 UNL1111111111 -0.4913 6 O 1.1390 2.5726 -1.7862 O.3 1 UNL1111111111 -0.4701 7 O -1.3570 -2.6491 -1.2951 O.3 1 UNL1111111111 -0.6014 8 O 1.8954 -3.1266 0.4653 O.3 1 UNL1111111111 -0.5332 9 N -2.0091 0.3536 1.2456 N.pl3 1 UNL1111111111 -0.6071 10 N -2.8388 -1.0216 -0.5622 N.2 1 UNL1111111111 -0.6475 11 N -4.3358 0.0815 0.8543 N.pl3 1 UNL1111111111 -0.6234 12 C -0.6860 0.4270 0.6246 C.3 1 UNL1111111111 0.1160 13 C -0.3861 -0.9012 -0.0999 C.3 1 UNL1111111111 -0.2863 14 C 0.9875 -0.8154 -0.7778 C.3 1 UNL1111111111 0.0739 15 C 1.7884 0.6088 1.0755 C.3 1 UNL1111111111 0.0473 16 C 0.3904 0.6130 1.7453 C.3 1 UNL1111111111 0.0681 17 C 2.0716 -0.7147 0.3262 C.3 1 UNL1111111111 0.1391 18 C -0.5564 1.6350 -0.3582 C.3 1 UNL1111111111 0.0182 19 C 0.8822 1.5378 -0.9252 C.3 1 UNL1111111111 0.6067 20 C -1.5119 -1.2560 -1.1027 C.3 1 UNL1111111111 0.3564 21 C 2.1241 -1.9648 1.2264 C.3 1 UNL1111111111 -0.0630 22 C -3.0232 -0.2472 0.4683 C.cat 1 UNL1111111111 0.5454 23 H -0.3846 -1.7289 0.6594 H 1 UNL1111111111 0.1821 24 H 1.1627 -1.6484 -1.4981 H 1 UNL1111111111 0.1836 25 H 2.6043 0.8733 1.7843 H 1 UNL1111111111 0.1800 26 H 0.2754 -0.1416 2.5520 H 1 UNL1111111111 0.1657 27 H -0.7320 2.6106 0.1425 H 1 UNL1111111111 0.1539 28 H -1.3936 -0.7662 -2.1044 H 1 UNL1111111111 0.1761 29 H -2.2353 1.1281 1.8625 H 1 UNL1111111111 0.3253 30 H 1.4246 -1.9223 2.0764 H 1 UNL1111111111 0.1232 31 H 3.1536 -2.1195 1.6144 H 1 UNL1111111111 0.1694 32 H 0.6174 2.5722 1.9205 H 1 UNL1111111111 0.3394 33 H 3.5445 -1.2524 -0.8729 H 1 UNL1111111111 0.3286 34 H -2.3477 1.4592 -1.1646 H 1 UNL1111111111 0.3214 35 H 2.0370 2.4650 -2.2005 H 1 UNL1111111111 0.3476 36 H -2.2299 -3.0933 -1.3748 H 1 UNL1111111111 0.3529 37 H 0.9623 -3.1711 0.1514 H 1 UNL1111111111 0.3264 38 H -4.5142 0.1875 1.8377 H 1 UNL1111111111 0.2913 39 H -5.0613 -0.4411 0.3776 H 1 UNL1111111111 0.3097 @BOND 1 1 14 1 2 1 19 1 3 2 15 1 4 2 19 1 5 3 16 1 6 3 32 1 7 4 17 1 8 4 33 1 9 5 18 1 10 5 34 1 11 6 19 1 12 6 35 1 13 7 20 1 14 7 36 1 15 8 21 1 16 8 37 1 17 9 12 1 18 9 22 1 19 9 29 1 20 10 20 1 21 10 22 2 22 11 22 1 23 11 38 1 24 11 39 1 25 12 13 1 26 12 16 1 27 12 18 1 28 13 14 1 29 13 20 1 30 13 23 1 31 14 17 1 32 14 24 1 33 15 16 1 34 15 17 1 35 15 25 1 36 16 26 1 37 17 21 1 38 18 19 1 39 18 27 1 40 20 28 1 41 21 30 1 42 21 31 1