@MOLECULE (5z)-7-[(1r,2s,3s,5s)-3-{[(4-iodophenyl)sulfonyl]amino}-6,6-dimethylbicyclo[3.1.1]hept-2-yl]-5-heptenoic acid 59 61 0 0 0 SMALL USER_CHARGES @ATOM 1 I 4.2744 0.0804 -0.4031 I 1 UNL111111 -0.0296 2 S -1.5466 3.1589 0.4831 S.O2 1 UNL111111 2.3591 3 O -1.8641 3.1293 1.8899 O.2 1 UNL111111 -0.9109 4 O -1.6181 4.3831 -0.2799 O.2 1 UNL111111 -0.8982 5 O 0.2031 -3.4520 2.7368 O.3 1 UNL111111 -0.5579 6 O 0.6592 -1.3364 2.2239 O.2 1 UNL111111 -0.5401 7 N -2.5826 2.0501 -0.3559 N.3 1 UNL111111 -0.8990 8 C -3.6163 -1.5377 -0.6449 C.3 1 UNL111111 -0.1418 9 C -5.1267 -1.0842 -0.6977 C.3 1 UNL111111 0.0615 10 C -4.9207 -0.6750 0.8135 C.3 1 UNL111111 -0.1188 11 C -3.7782 -1.7386 0.8959 C.3 1 UNL111111 -0.3132 12 C -2.6991 -0.3380 -0.8983 C.3 1 UNL111111 -0.1213 13 C -4.2925 0.7140 0.9068 C.3 1 UNL111111 -0.3233 14 C -2.8848 0.7382 0.2338 C.3 1 UNL111111 0.1061 15 C -6.0721 -2.2727 -0.8495 C.3 1 UNL111111 -0.4656 16 C -5.5321 -0.0153 -1.6930 C.3 1 UNL111111 -0.4620 17 C -1.2255 -0.7780 -0.9346 C.3 1 UNL111111 -0.3065 18 C -0.9397 -1.6312 -2.1241 C.2 1 UNL111111 -0.1442 19 C -0.2887 -2.7981 -2.0868 C.2 1 UNL111111 -0.1901 20 C 0.0240 2.3893 0.2633 C.ar 1 UNL111111 -0.3758 21 C 0.2183 -3.4401 -0.8348 C.3 1 UNL111111 -0.2720 22 C 0.6797 2.4854 -0.9626 C.ar 1 UNL111111 -0.0570 23 C 0.5853 1.6571 1.3062 C.ar 1 UNL111111 -0.0500 24 C 1.4885 -2.7253 -0.3470 C.3 1 UNL111111 -0.2544 25 C 1.8950 1.8298 -1.1589 C.ar 1 UNL111111 -0.1921 26 C 1.8073 1.0064 1.1248 C.ar 1 UNL111111 -0.1618 27 C 1.8453 -3.1355 1.0854 C.3 1 UNL111111 -0.3497 28 C 2.4404 1.0936 -0.1101 C.ar 1 UNL111111 -0.0341 29 C 0.8782 -2.5060 2.0354 C.2 1 UNL111111 0.6613 30 H -3.3557 -2.4159 -1.2355 H 1 UNL111111 0.1406 31 H -5.7784 -0.8149 1.4699 H 1 UNL111111 0.1334 32 H -2.9203 -1.4877 1.5157 H 1 UNL111111 0.1421 33 H -4.1131 -2.7366 1.1831 H 1 UNL111111 0.1366 34 H -2.9556 0.1189 -1.8829 H 1 UNL111111 0.1514 35 H -4.1846 1.0163 1.9669 H 1 UNL111111 0.1567 36 H -4.9642 1.4653 0.4572 H 1 UNL111111 0.1446 37 H -2.1353 0.5101 1.0402 H 1 UNL111111 0.1418 38 H -5.8232 -3.0957 -0.1712 H 1 UNL111111 0.1478 39 H -7.1078 -1.9815 -0.6402 H 1 UNL111111 0.1479 40 H -6.5740 0.2906 -1.5360 H 1 UNL111111 0.1486 41 H -5.4474 -0.3883 -2.7215 H 1 UNL111111 0.1477 42 H -6.0382 -2.6731 -1.8696 H 1 UNL111111 0.1481 43 H -4.9196 0.8894 -1.6299 H 1 UNL111111 0.1483 44 H -0.9650 -1.2865 0.0159 H 1 UNL111111 0.1529 45 H -0.5690 0.1209 -0.9759 H 1 UNL111111 0.1621 46 H -3.3389 2.4473 -0.9001 H 1 UNL111111 0.3074 47 H -1.2971 -1.2192 -3.0691 H 1 UNL111111 0.1443 48 H -0.0892 -3.3574 -2.9991 H 1 UNL111111 0.1446 49 H 0.4274 -4.5155 -0.9990 H 1 UNL111111 0.1430 50 H -0.5658 -3.4182 -0.0475 H 1 UNL111111 0.1541 51 H 0.2547 3.0723 -1.7857 H 1 UNL111111 0.1760 52 H 0.0835 1.5725 2.2808 H 1 UNL111111 0.1892 53 H 2.3313 -2.9523 -1.0282 H 1 UNL111111 0.1525 54 H 1.3480 -1.6257 -0.4046 H 1 UNL111111 0.1575 55 H 2.3905 1.9071 -2.1256 H 1 UNL111111 0.1650 56 H 2.2247 0.4319 1.9544 H 1 UNL111111 0.1792 57 H 2.8761 -2.8039 1.3391 H 1 UNL111111 0.1795 58 H 1.8501 -4.2426 1.1868 H 1 UNL111111 0.1840 59 H -0.4479 -3.0823 3.3836 H 1 UNL111111 0.3549 @BOND 1 47 18 1 2 48 19 1 3 41 16 1 4 55 25 1 5 18 19 2 6 18 17 1 7 19 21 1 8 34 12 1 9 42 15 1 10 51 22 1 11 16 43 1 12 16 40 1 13 16 9 1 14 30 8 1 15 25 22 ar 16 25 28 ar 17 53 24 1 18 49 21 1 19 45 17 1 20 22 20 ar 21 17 12 1 22 17 44 1 23 46 7 1 24 12 8 1 25 12 14 1 26 15 9 1 27 15 39 1 28 15 38 1 29 21 24 1 30 21 50 1 31 9 8 1 32 9 10 1 33 8 11 1 34 54 24 1 35 1 28 1 36 7 14 1 37 7 2 1 38 24 27 1 39 4 2 2 40 28 26 ar 41 14 13 1 42 14 37 1 43 20 2 1 44 20 23 ar 45 36 13 1 46 2 3 2 47 10 11 1 48 10 13 1 49 10 31 1 50 11 33 1 51 11 32 1 52 13 35 1 53 27 58 1 54 27 57 1 55 27 29 1 56 26 23 ar 57 26 56 1 58 23 52 1 59 29 6 2 60 29 5 1 61 5 59 1