@MOLECULE 1-[(1r,2r)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-3-(5-cyano-2-pyridinyl)thiourea 45 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.5093 -1.5357 -1.8830 C.3 1 UNL1 0.0146 2 C -2.0202 -1.5005 -1.5763 C.3 1 UNL1 -0.1298 3 C 4.7599 0.6055 -0.9156 C.ar 1 UNL1 0.1665 4 C 4.8757 1.5506 1.3116 C.ar 1 UNL1 0.0236 5 C 3.6204 1.0299 1.5697 C.ar 1 UNL1 -0.3468 6 C -3.6061 0.7582 1.7126 C.ar 1 UNL1 0.0477 7 C -2.8187 -0.3496 1.9571 C.ar 1 UNL1 -0.3940 8 C -5.5253 2.9568 1.2710 C.3 1 UNL1 -0.5372 9 C -1.3884 -2.7529 2.2836 C.3 1 UNL1 -0.2132 10 H 0.2105 0.2907 -1.1201 H 1 UNL1 0.3231 11 H 1.3831 -0.2920 1.7034 H 1 UNL1 0.3269 12 H -4.1579 1.6073 -2.0075 H 1 UNL1 0.3865 13 C -2.5449 -0.7007 -0.4587 C.ar 1 UNL1 -0.2663 14 C 2.9844 0.2906 0.5404 C.ar 1 UNL1 0.4270 15 C 5.4716 1.3345 0.0592 C.ar 1 UNL1 -0.2177 16 C -3.3464 0.4360 -0.6684 C.ar 1 UNL1 0.4264 17 C -3.9122 1.1642 0.4070 C.ar 1 UNL1 -0.4225 18 C -2.3215 -1.0917 0.8691 C.ar 1 UNL1 0.3284 19 O -5.0037 2.6732 -1.0042 O.2 1 UNL1 -0.5341 20 C -1.4642 -0.8306 -2.8169 C.3 1 UNL1 -0.3219 21 O -3.5439 0.7852 -1.9402 O.3 1 UNL1 -0.4687 22 C 1.1923 -1.2464 -0.1520 C.2 1 UNL1 0.4773 23 C -4.8091 2.2852 0.1388 C.2 1 UNL1 0.5546 24 O -1.5894 -2.2173 0.9792 O.3 1 UNL1 -0.2650 25 N 0.3622 -0.7164 -1.0741 N.am 1 UNL1 -0.4020 26 N 1.7058 -0.2195 0.7370 N.am 1 UNL1 -0.5687 27 C 6.7656 1.8272 -0.2203 C.1 1 UNL1 0.1317 28 N 7.8296 2.2260 -0.4431 N.1 1 UNL1 -0.2428 29 N 3.5433 0.0987 -0.6884 N.ar 1 UNL1 -0.4466 30 S 1.6105 -2.8343 0.0658 S.2 1 UNL1 -0.4276 31 H -0.0516 -2.4918 -2.1914 H 1 UNL1 0.1998 32 H -2.5662 -2.4491 -1.6997 H 1 UNL1 0.1754 33 H -1.4745 0.2568 -2.8900 H 1 UNL1 0.1804 34 H -1.6691 -1.2560 -3.7971 H 1 UNL1 0.1722 35 H 5.1781 0.4157 -1.9156 H 1 UNL1 0.1874 36 H 5.4071 2.1230 2.0770 H 1 UNL1 0.1670 37 H 3.1356 1.1769 2.5283 H 1 UNL1 0.1780 38 H -3.9994 1.3265 2.5597 H 1 UNL1 0.1510 39 H -2.6003 -0.6468 2.9762 H 1 UNL1 0.1733 40 H -4.8258 3.4283 1.9742 H 1 UNL1 0.1753 41 H -6.1936 3.7515 0.8986 H 1 UNL1 0.1869 42 H -6.1502 2.2459 1.8301 H 1 UNL1 0.1772 43 H -0.8011 -2.0733 2.9060 H 1 UNL1 0.1331 44 H -2.3428 -3.0095 2.7521 H 1 UNL1 0.1373 45 H -0.8110 -3.6654 2.0627 H 1 UNL1 0.1763 @BOND 1 34 20 1 2 33 20 1 3 20 1 1 4 20 2 1 5 31 1 1 6 12 21 1 7 21 16 1 8 35 3 1 9 1 2 1 10 1 25 1 11 32 2 1 12 2 13 1 13 10 25 1 14 25 22 1 15 19 23 2 16 3 29 ar 17 3 15 ar 18 29 14 ar 19 16 13 ar 20 16 17 ar 21 13 18 ar 22 28 27 3 23 27 15 1 24 22 30 2 25 22 26 1 26 15 4 ar 27 23 17 1 28 23 8 1 29 17 6 ar 30 14 26 1 31 14 5 ar 32 26 11 1 33 18 24 1 34 18 7 ar 35 41 8 1 36 24 9 1 37 8 42 1 38 8 40 1 39 4 5 ar 40 4 36 1 41 5 37 1 42 6 7 ar 43 6 38 1 44 7 39 1 45 45 9 1 46 9 44 1 47 9 43 1