@MOLECULE 8-isothiocyanato-1,3,6-pyrenetrisulfonic acid 40 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.8486 2.4443 -0.0067 S.O2 1 UNL111111111 2.4126 2 S -3.6448 -2.8815 0.0232 S.O2 1 UNL111111111 2.4118 3 S 3.7764 2.7360 0.0171 S.O2 1 UNL111111111 2.4114 4 S 5.9532 -3.8320 -0.1489 S.2 1 UNL111111111 -0.1238 5 O -3.4657 3.0328 -1.5061 O.3 1 UNL111111111 -0.8437 6 O -3.2076 -3.4095 1.5307 O.3 1 UNL111111111 -0.8438 7 O 3.4202 3.1962 1.5634 O.3 1 UNL111111111 -0.8358 8 O -5.2356 2.0670 -0.0744 O.2 1 UNL111111111 -0.8999 9 O -3.3924 3.4075 0.9551 O.2 1 UNL111111111 -0.8816 10 O -5.0556 -2.6074 0.0991 O.2 1 UNL111111111 -0.9001 11 O -3.1271 -3.8287 -0.9232 O.2 1 UNL111111111 -0.8822 12 O 5.1838 2.4362 0.0126 O.2 1 UNL111111111 -0.9042 13 O 3.2170 3.7142 -0.8689 O.2 1 UNL111111111 -0.8664 14 N 3.6476 -2.3487 -0.1056 N.2 1 UNL111111111 -0.4233 15 C -0.6651 -0.1006 -0.0373 C.ar 1 UNL111111111 -0.0947 16 C 0.7717 -0.0406 -0.0495 C.ar 1 UNL111111111 -0.0030 17 C -1.4251 1.1004 -0.0142 C.ar 1 UNL111111111 0.1438 18 C -1.3289 -1.3575 -0.0459 C.ar 1 UNL111111111 0.1414 19 C 1.4465 1.2109 -0.0320 C.ar 1 UNL111111111 0.0186 20 C 1.5172 -1.2409 -0.0764 C.ar 1 UNL111111111 -0.0434 21 C -2.8252 1.0267 -0.0049 C.ar 1 UNL111111111 -0.4483 22 C -2.7319 -1.3908 -0.0152 C.ar 1 UNL111111111 -0.4414 23 C 2.8467 1.2384 -0.0322 C.ar 1 UNL111111111 -0.3281 24 C -0.7117 2.3523 -0.0024 C.ar 1 UNL111111111 -0.1867 25 C -0.5270 -2.5554 -0.0877 C.ar 1 UNL111111111 -0.1824 26 C 0.6405 2.4061 -0.0123 C.ar 1 UNL111111111 -0.1020 27 C -3.4655 -0.2090 -0.0007 C.ar 1 UNL111111111 0.0186 28 C 0.8252 -2.4994 -0.1010 C.ar 1 UNL111111111 -0.1033 29 C 2.9285 -1.1740 -0.0807 C.ar 1 UNL111111111 0.2316 30 C 3.5861 0.0645 -0.0571 C.ar 1 UNL111111111 -0.1620 31 C 4.7254 -2.8982 -0.1240 C.1 1 UNL111111111 0.3196 32 H -1.2755 3.2951 0.0218 H 1 UNL111111111 0.2017 33 H -1.0184 -3.5388 -0.1210 H 1 UNL111111111 0.2100 34 H 1.1307 3.3906 -0.0122 H 1 UNL111111111 0.2021 35 H -4.5782 -0.2514 0.0139 H 1 UNL111111111 0.2129 36 H 1.4239 -3.4168 -0.1337 H 1 UNL111111111 0.1849 37 H 4.6870 0.0800 -0.0579 H 1 UNL111111111 0.2022 38 H -4.1477 3.5183 -1.9862 H 1 UNL111111111 0.3921 39 H -3.8534 -3.9243 2.0300 H 1 UNL111111111 0.3917 40 H 4.1259 3.6030 2.0834 H 1 UNL111111111 0.3932 @BOND 1 1 5 1 2 1 8 2 3 1 9 2 4 1 21 1 5 2 6 1 6 2 10 2 7 2 11 2 8 2 22 1 9 3 7 1 10 3 12 2 11 3 13 2 12 3 23 1 13 4 31 2 14 5 38 1 15 6 39 1 16 7 40 1 17 14 29 1 18 14 31 2 19 15 16 ar 20 15 17 ar 21 15 18 ar 22 16 19 ar 23 16 20 ar 24 17 21 ar 25 17 24 ar 26 18 22 ar 27 18 25 ar 28 19 23 ar 29 19 26 ar 30 20 28 ar 31 20 29 ar 32 21 27 ar 33 22 27 ar 34 23 30 ar 35 24 26 ar 36 24 32 1 37 25 28 ar 38 25 33 1 39 26 34 1 40 27 35 1 41 28 36 1 42 29 30 ar 43 30 37 1