@MOLECULE diltiazem 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.5422 -0.3796 -2.0655 S.3 1 UNL1111111111 0.0231 2 O 1.0485 -2.0703 1.1920 O.3 1 UNL1111111111 -0.3919 3 O 0.0754 0.3328 1.8483 O.2 1 UNL1111111111 -0.4903 4 O 5.6521 1.0883 -0.8372 O.3 1 UNL1111111111 -0.3217 5 O -0.3991 -2.8172 2.7431 O.2 1 UNL1111111111 -0.5028 6 N -1.8493 0.0852 0.7035 N.am 1 UNL1111111111 -0.5029 7 N -2.4503 3.7706 0.9027 N.3 1 UNL1111111111 -0.3885 8 C 0.5907 -1.3620 -0.9762 C.3 1 UNL1111111111 -0.1614 9 C -0.0343 -1.5981 0.4046 C.3 1 UNL1111111111 0.0250 10 C -0.5595 -0.3093 1.0425 C.2 1 UNL1111111111 0.5525 11 C -2.3465 1.3651 1.2345 C.3 1 UNL1111111111 -0.0580 12 C -2.6446 -0.5785 -0.2664 C.ar 1 UNL1111111111 0.2141 13 C 1.8961 -0.6359 -0.9269 C.ar 1 UNL1111111111 -0.0804 14 C -2.1495 -0.9041 -1.5384 C.ar 1 UNL1111111111 -0.1866 15 C -1.9752 2.5199 0.2669 C.3 1 UNL1111111111 -0.1483 16 C -3.9612 -0.9253 0.0783 C.ar 1 UNL1111111111 -0.2028 17 C -2.9641 -1.5757 -2.4481 C.ar 1 UNL1111111111 -0.0843 18 C 2.0131 0.6692 -0.4445 C.ar 1 UNL1111111111 -0.0445 19 C 3.0442 -1.3108 -1.3676 C.ar 1 UNL1111111111 -0.0778 20 C -4.7671 -1.5823 -0.8428 C.ar 1 UNL1111111111 -0.0930 21 C -4.2714 -1.9091 -2.1054 C.ar 1 UNL1111111111 -0.1913 22 C 3.2529 1.3037 -0.3921 C.ar 1 UNL1111111111 -0.2967 23 C 4.2877 -0.7004 -1.3255 C.ar 1 UNL1111111111 -0.2640 24 C -1.4054 4.3485 1.7753 C.3 1 UNL1111111111 -0.2827 25 C -2.8776 4.7544 -0.1140 C.3 1 UNL1111111111 -0.2803 26 C 4.3791 0.6100 -0.8300 C.ar 1 UNL1111111111 0.2568 27 C 0.7355 -2.6054 2.4106 C.2 1 UNL1111111111 0.6304 28 C 1.9966 -2.8606 3.1556 C.3 1 UNL1111111111 -0.5039 29 C 5.8541 2.4002 -0.3308 C.3 1 UNL1111111111 -0.2019 30 H 0.7305 -2.3654 -1.4566 H 1 UNL1111111111 0.1736 31 H -0.8316 -2.3835 0.3779 H 1 UNL1111111111 0.1701 32 H -3.4470 1.3265 1.3772 H 1 UNL1111111111 0.1522 33 H -1.9005 1.5413 2.2429 H 1 UNL1111111111 0.1743 34 H -2.4788 2.3593 -0.7086 H 1 UNL1111111111 0.1419 35 H -0.8842 2.5136 0.0617 H 1 UNL1111111111 0.1380 36 H -4.3412 -0.6908 1.0728 H 1 UNL1111111111 0.1751 37 H -2.5886 -1.8446 -3.4388 H 1 UNL1111111111 0.1638 38 H 1.1358 1.2149 -0.0898 H 1 UNL1111111111 0.1661 39 H 2.9647 -2.3308 -1.7441 H 1 UNL1111111111 0.1498 40 H -5.7888 -1.8512 -0.5740 H 1 UNL1111111111 0.1537 41 H -4.9069 -2.4275 -2.8201 H 1 UNL1111111111 0.1542 42 H 3.3217 2.3143 -0.0059 H 1 UNL1111111111 0.1638 43 H 5.1835 -1.2131 -1.6622 H 1 UNL1111111111 0.1684 44 H -1.0860 3.5925 2.5135 H 1 UNL1111111111 0.1540 45 H -1.8381 5.1913 2.3379 H 1 UNL1111111111 0.1417 46 H -0.5121 4.7053 1.2420 H 1 UNL1111111111 0.1200 47 H -3.2425 5.6619 0.3944 H 1 UNL1111111111 0.1434 48 H -2.0918 5.0472 -0.8254 H 1 UNL1111111111 0.1196 49 H -3.7282 4.3382 -0.6793 H 1 UNL1111111111 0.1453 50 H 1.9393 -3.8012 3.7228 H 1 UNL1111111111 0.1820 51 H 2.8778 -2.9015 2.4946 H 1 UNL1111111111 0.1882 52 H 2.1765 -2.0429 3.8766 H 1 UNL1111111111 0.1939 53 H 6.9401 2.5258 -0.4372 H 1 UNL1111111111 0.1506 54 H 5.3226 3.1390 -0.9384 H 1 UNL1111111111 0.1340 55 H 5.5632 2.4620 0.7227 H 1 UNL1111111111 0.1363 @BOND 1 1 8 1 2 1 14 1 3 2 9 1 4 2 27 1 5 3 10 2 6 4 26 1 7 4 29 1 8 5 27 2 9 6 10 am 10 6 11 1 11 6 12 1 12 7 15 1 13 7 24 1 14 7 25 1 15 8 9 1 16 8 13 1 17 8 30 1 18 9 10 1 19 9 31 1 20 11 15 1 21 11 32 1 22 11 33 1 23 12 14 ar 24 12 16 ar 25 13 18 ar 26 13 19 ar 27 14 17 ar 28 15 34 1 29 15 35 1 30 16 20 ar 31 16 36 1 32 17 21 ar 33 17 37 1 34 18 22 ar 35 18 38 1 36 19 23 ar 37 19 39 1 38 20 21 ar 39 20 40 1 40 21 41 1 41 22 26 ar 42 22 42 1 43 23 26 ar 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 51 27 28 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 29 54 1 57 29 55 1