@MOLECULE adozelesin 60 67 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -5.4159 -1.1777 -0.1019 C.3 1 UNL1 -0.0298 2 C -4.1741 -1.8572 0.4836 C.3 1 UNL1 -0.1756 3 C -8.8877 -1.6912 1.0741 C.ar 1 UNL1 -0.1183 4 C -0.4287 0.4624 -0.9011 C.ar 1 UNL1 -0.2249 5 C 2.1316 0.3752 -0.4638 C.ar 1 UNL1 -0.2153 6 C 1.6114 2.6896 1.1356 C.ar 1 UNL1 -0.1705 7 C 2.8872 2.1866 1.0142 C.ar 1 UNL1 -0.1523 8 C 8.0272 0.2653 1.1547 C.ar 1 UNL1 -0.1353 9 C 10.2709 -0.8478 0.3581 C.ar 1 UNL1 -0.0850 10 C 8.5480 -2.0161 -1.6131 C.ar 1 UNL1 -0.2139 11 C 10.7570 -1.7113 -0.6172 C.ar 1 UNL1 -0.1939 12 C 9.9125 -2.2846 -1.5844 C.ar 1 UNL1 -0.0931 13 C -7.0824 -3.3751 1.7568 C.3 1 UNL1 -0.4253 14 H -9.7597 0.0257 0.1476 H 1 UNL1 0.3211 15 H -1.2434 3.1032 0.7784 H 1 UNL1 0.3268 16 H 4.6285 -0.0647 -0.7399 H 1 UNL1 0.3245 17 C -7.5581 -2.1541 1.0839 C.ar 1 UNL1 -0.0412 18 C -1.3836 1.3463 -0.4204 C.ar 1 UNL1 -0.0202 19 C 3.1468 1.0331 0.2222 C.ar 1 UNL1 0.1806 20 C 6.7832 0.1249 0.6158 C.ar 1 UNL1 -0.0019 21 O -3.3518 2.4367 -1.1168 O.2 1 UNL1 -0.4539 22 O -8.1071 1.6790 -1.4116 O.2 1 UNL1 -0.4575 23 O 5.3626 1.3751 1.9976 O.2 1 UNL1 -0.4804 24 C -4.7681 -2.3697 -0.8026 C.3 1 UNL1 -0.2983 25 C -3.0164 -0.8796 0.3196 C.3 1 UNL1 -0.0584 26 C -2.8360 1.4296 -0.6879 C.2 1 UNL1 0.5783 27 C 5.4903 0.7311 0.9785 C.2 1 UNL1 0.5874 28 C -7.2854 0.9363 -0.9225 C.2 1 UNL1 0.5027 29 C -6.7980 -1.2323 0.3253 C.ar 1 UNL1 -0.0844 30 C -7.6827 -0.2308 -0.1242 C.ar 1 UNL1 -0.1207 31 C -5.8351 1.1378 -1.0053 C.2 1 UNL1 -0.3933 32 N 4.4646 0.5327 0.0664 N.am 1 UNL1 -0.5471 33 C -4.9825 0.1892 -0.5697 C.2 1 UNL1 0.2866 34 N -3.5866 0.2922 -0.4077 N.am 1 UNL1 -0.4686 35 C 0.8295 0.8741 -0.3578 C.ar 1 UNL1 -0.0279 36 C 0.5795 2.0325 0.4469 C.ar 1 UNL1 0.0765 37 C 8.9090 -0.5568 0.3554 C.ar 1 UNL1 -0.1113 38 C 8.0846 -1.1505 -0.6332 C.ar 1 UNL1 0.1720 39 O 6.7740 -0.7440 -0.4818 O.2 1 UNL1 -0.2280 40 N -8.9493 -0.5270 0.3317 N.ar 1 UNL1 -0.2190 41 N -0.7849 2.3035 0.4000 N.ar 1 UNL1 -0.3289 42 H -4.1890 -2.4454 1.3934 H 1 UNL1 0.1714 43 H -5.3095 -3.3136 -0.8099 H 1 UNL1 0.1685 44 H -4.2497 -2.2256 -1.7477 H 1 UNL1 0.1729 45 H -2.6104 -0.5533 1.3013 H 1 UNL1 0.1548 46 H -2.1845 -1.3269 -0.2655 H 1 UNL1 0.1604 47 H -5.5161 2.1102 -1.3883 H 1 UNL1 0.2248 48 H -9.7494 -2.1214 1.5425 H 1 UNL1 0.1690 49 H -6.0424 -3.2786 2.0992 H 1 UNL1 0.1510 50 H -7.6874 -3.6219 2.6417 H 1 UNL1 0.1552 51 H -7.1250 -4.2452 1.0825 H 1 UNL1 0.1566 52 H -0.5774 -0.3611 -1.5663 H 1 UNL1 0.1710 53 H 2.3226 -0.5064 -1.0683 H 1 UNL1 0.1637 54 H 1.4061 3.5675 1.7421 H 1 UNL1 0.1643 55 H 3.7155 2.6797 1.5319 H 1 UNL1 0.1956 56 H 8.3183 0.8610 2.0006 H 1 UNL1 0.1906 57 H 10.9309 -0.4088 1.1031 H 1 UNL1 0.1606 58 H 7.8863 -2.4526 -2.3533 H 1 UNL1 0.1733 59 H 11.8186 -1.9541 -0.6384 H 1 UNL1 0.1582 60 H 10.3421 -2.9558 -2.3291 H 1 UNL1 0.1556 @BOND 1 58 10 1 2 60 12 1 3 44 24 1 4 10 12 ar 5 10 38 ar 6 12 11 ar 7 52 4 1 8 22 28 2 9 47 31 1 10 21 26 2 11 53 5 1 12 31 28 1 13 31 33 2 14 28 30 1 15 4 18 ar 16 4 35 ar 17 43 24 1 18 24 1 1 19 24 2 1 20 16 32 1 21 26 18 1 22 26 34 am 23 59 11 1 24 38 39 ar 25 38 37 ar 26 11 9 ar 27 33 34 1 28 33 1 1 29 39 20 ar 30 5 35 ar 31 5 19 ar 32 18 41 ar 33 34 25 1 34 35 36 ar 35 46 25 1 36 30 29 ar 37 30 40 ar 38 1 29 1 39 1 2 1 40 32 19 1 41 32 27 am 42 14 40 1 43 19 7 ar 44 25 2 1 45 25 45 1 46 29 17 ar 47 40 3 ar 48 37 9 ar 49 37 8 ar 50 9 57 1 51 41 36 ar 52 41 15 1 53 36 6 ar 54 2 42 1 55 20 27 1 56 20 8 ar 57 27 23 2 58 7 6 ar 59 7 55 1 60 3 17 ar 61 3 48 1 62 51 13 1 63 17 13 1 64 6 54 1 65 8 56 1 66 13 49 1 67 13 50 1