@MOLECULE (4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4,5,6,7,8-hexahydro-1-phthalazinyl)acetic acid 45 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 0.3977 0.8994 -0.4437 S.2 1 UNL1 0.1928 2 F 7.0328 0.9419 0.3791 F 1 UNL1 -0.2038 3 F 6.4923 -0.5554 1.7632 F 1 UNL1 -0.1997 4 F 6.7723 -1.0379 -0.2683 F 1 UNL1 -0.1986 5 O -1.8321 -3.0923 -0.3247 O.2 1 UNL1 -0.4746 6 O -4.4074 3.8364 0.0651 O.3 1 UNL1 -0.5769 7 O -2.5442 2.7593 0.6381 O.2 1 UNL1 -0.4687 8 N -1.8857 -1.0737 -1.3349 N.ar 1 UNL1 -0.2892 9 N -2.4130 0.1382 -1.5385 N.ar 1 UNL1 -0.1510 10 N 1.7384 -1.1704 -1.3431 N.ar 1 UNL1 -0.3554 11 C -5.5887 -0.7140 2.1249 C.3 1 UNL1 -0.2562 12 C -5.3190 0.1222 0.8657 C.3 1 UNL1 -0.2795 13 C -5.5098 -2.2079 1.7967 C.3 1 UNL1 -0.2598 14 C -4.1128 -0.3559 0.1284 C.ar 1 UNL1 0.0273 15 C -4.0939 -2.5669 1.3325 C.3 1 UNL1 -0.2565 16 C -3.5755 -1.5879 0.3366 C.ar 1 UNL1 -0.1238 17 C -3.4836 0.4981 -0.8566 C.ar 1 UNL1 0.0314 18 C -2.3940 -2.0236 -0.4038 C.ar 1 UNL1 0.5218 19 C -3.9788 1.8823 -1.1429 C.3 1 UNL1 -0.3284 20 C -0.6132 -1.3074 -2.0383 C.3 1 UNL1 -0.0598 21 C 0.5397 -0.6621 -1.3410 C.ar 1 UNL1 0.0829 22 C -3.5173 2.8129 -0.0601 C.2 1 UNL1 0.6429 23 C 2.6504 -0.3775 -0.6261 C.ar 1 UNL1 0.0829 24 C 2.1024 0.7972 -0.0527 C.ar 1 UNL1 -0.1361 25 C 4.0021 -0.6975 -0.4543 C.ar 1 UNL1 -0.0652 26 C 2.8970 1.6552 0.6997 C.ar 1 UNL1 -0.1372 27 C 4.7805 0.1743 0.2939 C.ar 1 UNL1 -0.1434 28 C 4.2377 1.3351 0.8718 C.ar 1 UNL1 -0.0949 29 C 6.2349 -0.1166 0.5300 C.3 1 UNL1 0.5521 30 H -4.8505 -0.4599 2.9110 H 1 UNL1 0.1493 31 H -6.5797 -0.4604 2.5435 H 1 UNL1 0.1381 32 H -5.2125 1.1900 1.1525 H 1 UNL1 0.1568 33 H -6.2015 0.0792 0.1894 H 1 UNL1 0.1595 34 H -6.2448 -2.4652 1.0107 H 1 UNL1 0.1417 35 H -5.7853 -2.8134 2.6800 H 1 UNL1 0.1418 36 H -4.0743 -3.5975 0.9118 H 1 UNL1 0.1691 37 H -3.3997 -2.6053 2.2035 H 1 UNL1 0.1682 38 H -5.0864 1.9046 -1.2561 H 1 UNL1 0.1929 39 H -3.5871 2.2566 -2.1250 H 1 UNL1 0.2098 40 H -0.6853 -0.9294 -3.0924 H 1 UNL1 0.1874 41 H -0.4502 -2.4235 -2.1031 H 1 UNL1 0.2153 42 H 4.3913 -1.6148 -0.9049 H 1 UNL1 0.1918 43 H 2.4832 2.5573 1.1516 H 1 UNL1 0.1726 44 H 4.8701 1.9964 1.4695 H 1 UNL1 0.1721 45 H -4.1489 4.5063 0.7433 H 1 UNL1 0.3581 @BOND 1 40 20 1 2 39 19 1 3 41 20 1 4 20 21 1 5 20 8 1 6 9 8 ar 7 9 17 ar 8 10 21 ar 9 10 23 ar 10 21 1 ar 11 8 18 ar 12 38 19 1 13 19 17 1 14 19 22 1 15 42 25 1 16 17 14 ar 17 23 25 ar 18 23 24 ar 19 25 27 ar 20 1 24 ar 21 18 5 2 22 18 16 ar 23 4 29 1 24 22 6 1 25 22 7 2 26 24 26 ar 27 6 45 1 28 14 16 ar 29 14 12 1 30 33 12 1 31 27 29 1 32 27 28 ar 33 16 15 1 34 2 29 1 35 29 3 1 36 26 28 ar 37 26 43 1 38 12 32 1 39 12 11 1 40 28 44 1 41 36 15 1 42 34 13 1 43 15 13 1 44 15 37 1 45 13 11 1 46 13 35 1 47 11 31 1 48 11 30 1