@MOLECULE [(3e)-3-(4-{(z)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)bicyclo[2.2.1]hept-2-ylidene]methyl}benzylidene)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid 40 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -6.7203 1.6840 0.3835 S.O2 1 UNL1 1.9871 2 S 8.4253 -0.5492 0.3243 S.3 1 UNL1 1.4176 3 O -4.9749 -2.6627 0.2911 O.2 1 UNL1 -0.4048 4 O 5.2443 1.2112 0.9766 O.2 1 UNL1 -0.4507 5 O -7.2484 2.2322 1.5943 O.2 1 UNL1 -0.8106 6 O 8.2528 -1.5270 1.3423 O.2 1 UNL1 -0.7069 7 O -6.7885 2.3558 -0.8775 O.2 1 UNL1 -0.7949 8 O -7.8586 -0.9049 0.0340 O.2 1 UNL1 -0.2932 9 O 9.6611 0.0290 -0.0809 O.2 1 UNL1 -0.7107 10 O 4.5338 4.5560 -0.5138 O.2 1 UNL1 -0.1873 11 C -5.4905 -0.3539 0.4847 C.2 1 UNL1 -0.3341 12 C 3.4172 2.4037 -0.0109 C.2 1 UNL1 -0.4168 13 C -3.2557 -1.4262 -2.9583 C.1 2 UNL2 -1.0089 14 C 3.6616 -0.9009 -2.8008 C.1 3 UNL3 -1.0205 15 C -2.9248 0.0836 0.8749 C.2 1 UNL1 0.0425 16 C 1.8997 0.6219 0.1585 C.2 1 UNL1 0.2152 17 C -5.0777 0.9545 0.6597 C.2 1 UNL1 -0.0859 18 C 2.0418 2.0077 -0.2970 C.2 1 UNL1 -0.4869 19 C -3.7166 1.0418 0.8743 C.2 1 UNL1 -0.1355 20 C 1.0748 2.7326 -0.8504 C.2 1 UNL1 0.5040 21 C -4.6059 -1.5350 0.4863 C.2 1 UNL1 0.4939 22 C 4.0935 1.2516 0.6369 C.2 1 UNL1 0.5544 23 C -3.0886 -1.2910 0.6958 C.2 1 UNL1 -0.1923 24 C 3.0749 0.1691 0.7348 C.3 1 UNL1 -0.2184 25 C -6.9358 -0.1984 0.2386 C.2 1 UNL1 0.2501 26 C 4.0115 3.5535 -0.2808 C.1 1 UNL1 0.5252 27 C -4.2883 -0.9424 -2.3713 C.1 2 UNL2 0.4801 28 C -2.2136 -1.9118 -3.5384 C.3 2 UNL2 0.5288 29 C 2.4827 -1.0876 -3.2810 C.3 3 UNL3 0.5145 30 C 4.8403 -0.7326 -2.3193 C.1 3 UNL3 0.5058 31 C -2.2094 -2.3124 0.6583 C.2 1 UNL1 0.0660 32 C 3.4246 -1.1318 1.2244 C.2 1 UNL1 -0.1412 33 C -0.7924 -2.1050 0.6363 C.2 1 UNL1 -0.1685 34 C 2.5162 -1.9964 1.6363 C.1 1 UNL1 0.1917 35 C 0.2190 -2.7633 1.2497 C.2 1 UNL1 0.2538 36 C 1.4405 -2.7030 1.6087 C.2 1 UNL1 -0.2386 37 C -0.1512 -0.9699 0.0946 C.2 1 UNL1 0.0508 38 C 0.7440 -0.1344 0.0315 C.1 1 UNL1 -0.1999 39 H -2.5627 -3.3551 0.6061 H 1 UNL1 0.1923 40 H 4.4980 -1.3970 1.1821 H 1 UNL1 0.2326 @BOND 1 28 13 1 2 29 14 1 3 13 27 3 4 14 30 3 5 7 1 2 6 20 18 2 7 10 26 2 8 18 12 1 9 18 16 1 10 26 12 2 11 9 2 2 12 12 22 1 13 38 37 2 14 38 16 2 15 8 25 2 16 37 33 1 17 16 24 1 18 25 1 1 19 25 11 1 20 3 21 2 21 2 6 2 22 1 17 1 23 1 5 2 24 11 21 1 25 11 17 2 26 21 23 1 27 39 31 1 28 33 31 1 29 33 35 2 30 22 24 1 31 22 4 2 32 31 23 2 33 17 19 1 34 23 15 1 35 24 32 1 36 19 15 2 37 40 32 1 38 32 34 2 39 35 36 1 40 36 34 2