@MOLECULE carmoterol 51 53 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.1540 1.2656 0.7955 O.3 1 UNL1 -0.5640 2 O 5.6893 2.2400 -1.1579 O.3 1 UNL1 -0.4824 3 O -6.9612 1.3845 0.7312 O.3 1 UNL1 -0.3187 4 O 6.8440 -1.9088 0.8268 O.2 1 UNL1 -0.5085 5 N -1.1333 -1.0461 -0.2256 N.3 1 UNL1 -0.5797 6 N 5.6892 -0.1270 0.1076 N.ar 1 UNL1 -0.4903 7 C -1.7639 -1.5745 -1.4626 C.3 1 UNL1 0.0953 8 C 0.7633 0.1989 0.7014 C.3 1 UNL1 0.1510 9 C 0.3200 -0.8453 -0.3654 C.3 1 UNL1 -0.1745 10 C -3.1032 -2.2734 -1.1112 C.3 1 UNL1 -0.3126 11 C 2.0911 0.7747 0.2714 C.ar 1 UNL1 -0.0419 12 C 3.2866 0.0423 0.4663 C.ar 1 UNL1 -0.1227 13 C -1.9875 -0.4119 -2.4393 C.3 1 UNL1 -0.4595 14 C -4.1247 -1.3216 -0.5722 C.ar 1 UNL1 -0.0456 15 C 4.4964 0.5644 -0.0336 C.ar 1 UNL1 0.1611 16 C 2.1113 2.0059 -0.3548 C.ar 1 UNL1 -0.1232 17 C 4.4768 1.8270 -0.6957 C.ar 1 UNL1 0.1790 18 C 3.3402 -1.2211 1.1579 C.ar 1 UNL1 -0.0507 19 C 3.3127 2.5474 -0.8438 C.ar 1 UNL1 -0.2354 20 C -4.1634 -1.0146 0.7871 C.ar 1 UNL1 -0.0981 21 C -5.0447 -0.7238 -1.4437 C.ar 1 UNL1 -0.1077 22 C 4.5025 -1.8934 1.2969 C.ar 1 UNL1 -0.2836 23 C 5.7567 -1.3742 0.7601 C.ar 1 UNL1 0.5748 24 C -5.0979 -0.1082 1.2878 C.ar 1 UNL1 -0.2848 25 C -5.9839 0.1783 -0.9690 C.ar 1 UNL1 -0.2427 26 C -5.9966 0.4810 0.4016 C.ar 1 UNL1 0.2423 27 C -7.0591 1.7583 2.0979 C.3 1 UNL1 -0.2027 28 H -1.1000 -2.3374 -1.9510 H 1 UNL1 0.1103 29 H 0.8022 -0.2418 1.7233 H 1 UNL1 0.1317 30 H 0.9118 -1.7760 -0.2589 H 1 UNL1 0.1241 31 H 0.5418 -0.4413 -1.3794 H 1 UNL1 0.1601 32 H -2.9205 -3.0957 -0.3920 H 1 UNL1 0.1447 33 H -3.4854 -2.7749 -2.0240 H 1 UNL1 0.1550 34 H -1.3556 -1.6172 0.5853 H 1 UNL1 0.2622 35 H -1.0420 0.0362 -2.7616 H 1 UNL1 0.1471 36 H -2.5745 0.3872 -1.9635 H 1 UNL1 0.1703 37 H -2.5291 -0.7402 -3.3307 H 1 UNL1 0.1449 38 H 1.1826 2.5722 -0.4727 H 1 UNL1 0.1846 39 H 2.4144 -1.6186 1.5786 H 1 UNL1 0.1564 40 H 3.3073 3.5166 -1.3339 H 1 UNL1 0.1641 41 H -1.0248 0.9961 0.4034 H 1 UNL1 0.3553 42 H -3.4557 -1.4779 1.4723 H 1 UNL1 0.1444 43 H -5.0203 -0.9674 -2.5051 H 1 UNL1 0.1518 44 H 6.5437 0.2802 -0.2705 H 1 UNL1 0.3387 45 H 4.5806 -2.8484 1.8150 H 1 UNL1 0.1860 46 H -5.1074 0.1251 2.3461 H 1 UNL1 0.1635 47 H -6.7022 0.6518 -1.6323 H 1 UNL1 0.1703 48 H 5.6410 3.1384 -1.5673 H 1 UNL1 0.3393 49 H -6.1389 2.2448 2.4367 H 1 UNL1 0.1360 50 H -7.3120 0.8965 2.7228 H 1 UNL1 0.1332 51 H -7.8898 2.4769 2.0815 H 1 UNL1 0.1522 @BOND 1 37 13 1 2 35 13 1 3 43 21 1 4 13 36 1 5 13 7 1 6 33 10 1 7 28 7 1 8 47 25 1 9 48 2 1 10 7 10 1 11 7 5 1 12 21 25 ar 13 21 14 ar 14 31 9 1 15 40 19 1 16 2 17 1 17 10 14 1 18 10 32 1 19 25 26 ar 20 19 17 ar 21 19 16 ar 22 17 15 ar 23 14 20 ar 24 38 16 1 25 9 30 1 26 9 5 1 27 9 8 1 28 16 11 ar 29 44 6 1 30 5 34 1 31 15 6 ar 32 15 12 ar 33 6 23 ar 34 11 12 ar 35 11 8 1 36 26 3 1 37 26 24 ar 38 41 1 1 39 12 18 ar 40 8 1 1 41 8 29 1 42 3 27 1 43 23 4 2 44 23 22 ar 45 20 24 ar 46 20 42 1 47 18 22 ar 48 18 39 1 49 24 46 1 50 22 45 1 51 51 27 1 52 27 49 1 53 27 50 1