@MOLECULE urapidil 57 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.1815 0.8257 -1.4269 O.3 1 UNL1 -0.2909 2 O 6.8930 -0.1879 -1.6400 O.2 1 UNL1 -0.5295 3 O 4.5095 -2.8126 1.2127 O.2 1 UNL1 -0.5079 4 N -1.1471 1.5046 1.2378 N.3 1 UNL1 -0.4224 5 N -3.5787 0.1621 0.5488 N.pl3 1 UNL1 -0.4111 6 N 2.8908 1.5281 -0.0208 N.pl3 1 UNL1 -0.5487 7 N 4.9616 0.6726 -0.7879 N.ar 1 UNL1 -0.4953 8 N 5.7221 -1.5170 -0.1865 N.ar 1 UNL1 -0.5280 9 C -1.7859 1.7029 -0.0872 C.3 1 UNL1 -0.1233 10 C -2.1888 1.2204 2.2579 C.3 1 UNL1 -0.1193 11 C -2.5386 0.4096 -0.4774 C.3 1 UNL1 -0.0999 12 C -2.9426 -0.0751 1.8621 C.3 1 UNL1 -0.1053 13 C -0.3452 2.6882 1.6360 C.3 1 UNL1 -0.1144 14 C 0.9352 2.7808 0.7823 C.3 1 UNL1 -0.3087 15 C -4.5712 -0.7730 0.1556 C.ar 1 UNL1 0.0928 16 C 1.7233 1.4673 0.8803 C.3 1 UNL1 -0.0473 17 C -5.4774 -0.3819 -0.8720 C.ar 1 UNL1 0.1839 18 C -4.7795 -2.0021 0.7799 C.ar 1 UNL1 -0.1982 19 C 3.8090 0.5018 -0.0116 C.ar 1 UNL1 0.5100 20 C -6.5428 -1.1923 -1.2370 C.ar 1 UNL1 -0.2642 21 C -5.8578 -2.8139 0.4157 C.ar 1 UNL1 -0.1702 22 C -6.7319 -2.4134 -0.5829 C.ar 1 UNL1 -0.1258 23 C 3.6286 -0.6740 0.6843 C.ar 1 UNL1 -0.5998 24 C 5.9304 -0.3626 -0.9201 C.ar 1 UNL1 0.7125 25 C 4.5710 -1.7495 0.6374 C.ar 1 UNL1 0.6531 26 C 5.1673 1.8727 -1.6066 C.3 1 UNL1 -0.2355 27 C -6.0313 1.2801 -2.4706 C.3 1 UNL1 -0.2133 28 C 6.7232 -2.5849 -0.3240 C.3 1 UNL1 -0.2112 29 H -2.4917 2.5613 -0.0994 H 1 UNL1 0.1298 30 H -0.9959 1.9026 -0.8403 H 1 UNL1 0.1371 31 H -1.6934 1.0652 3.2393 H 1 UNL1 0.1363 32 H -2.9173 2.0521 2.3701 H 1 UNL1 0.1294 33 H -1.8229 -0.4386 -0.5566 H 1 UNL1 0.1367 34 H -3.0107 0.5418 -1.4741 H 1 UNL1 0.1531 35 H -3.7296 -0.2842 2.6174 H 1 UNL1 0.1426 36 H -2.2335 -0.9310 1.8495 H 1 UNL1 0.1371 37 H -0.9130 3.6401 1.5587 H 1 UNL1 0.1192 38 H -0.0606 2.5720 2.7062 H 1 UNL1 0.1418 39 H 0.6775 2.9968 -0.2722 H 1 UNL1 0.1498 40 H 1.5441 3.6342 1.1342 H 1 UNL1 0.1381 41 H 2.0419 1.2769 1.9303 H 1 UNL1 0.1451 42 H 1.0739 0.6062 0.5730 H 1 UNL1 0.1860 43 H -4.0986 -2.3481 1.5548 H 1 UNL1 0.1583 44 H 3.1449 2.4383 -0.3668 H 1 UNL1 0.3085 45 H -7.2368 -0.8930 -2.0157 H 1 UNL1 0.1603 46 H -6.0031 -3.7668 0.9215 H 1 UNL1 0.1534 47 H -7.5705 -3.0469 -0.8647 H 1 UNL1 0.1494 48 H 2.7554 -0.8527 1.3035 H 1 UNL1 0.2125 49 H 4.3410 2.0134 -2.3248 H 1 UNL1 0.1493 50 H 5.2854 2.7667 -0.9713 H 1 UNL1 0.1430 51 H 6.1021 1.7804 -2.2053 H 1 UNL1 0.1983 52 H -6.0013 0.6017 -3.3281 H 1 UNL1 0.1325 53 H -7.0540 1.4237 -2.1083 H 1 UNL1 0.1354 54 H -5.5803 2.2482 -2.7278 H 1 UNL1 0.1515 55 H 6.4691 -3.2444 -1.1721 H 1 UNL1 0.1486 56 H 7.7303 -2.1634 -0.4941 H 1 UNL1 0.1614 57 H 6.7453 -3.1968 0.5990 H 1 UNL1 0.1732 @BOND 1 52 27 1 2 54 27 1 3 27 53 1 4 27 1 1 5 49 26 1 6 51 26 1 7 45 20 1 8 2 24 2 9 26 50 1 10 26 7 1 11 34 11 1 12 1 17 1 13 20 17 ar 14 20 22 ar 15 55 28 1 16 24 7 ar 17 24 8 ar 18 17 15 ar 19 47 22 1 20 30 9 1 21 7 19 ar 22 22 21 ar 23 33 11 1 24 56 28 1 25 11 9 1 26 11 5 1 27 44 6 1 28 28 8 1 29 28 57 1 30 39 14 1 31 8 25 ar 32 29 9 1 33 9 4 1 34 6 19 1 35 6 16 1 36 19 23 ar 37 15 5 1 38 15 18 ar 39 21 18 ar 40 21 46 1 41 5 12 1 42 42 16 1 43 25 23 ar 44 25 3 2 45 23 48 1 46 18 43 1 47 14 16 1 48 14 40 1 49 14 13 1 50 16 41 1 51 4 13 1 52 4 10 1 53 37 13 1 54 13 38 1 55 36 12 1 56 12 10 1 57 12 35 1 58 10 32 1 59 10 31 1