@MOLECULE phenacyl valproate 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6061 -0.0057 0.1994 O.3 1 UNL1111111111 -0.3811 2 O 1.6160 -0.0126 -1.8058 O.2 1 UNL1111111111 -0.5147 3 O -1.4077 -0.0485 1.7971 O.2 1 UNL1111111111 -0.3959 4 C 2.9403 0.0155 0.2563 C.3 1 UNL1111111111 -0.1874 5 C 3.7577 -1.2479 -0.0515 C.3 1 UNL1111111111 -0.2764 6 C 3.7335 1.2902 -0.0680 C.3 1 UNL1111111111 -0.2764 7 C 3.0486 -2.5064 0.4660 C.3 1 UNL1111111111 -0.2514 8 C 3.0010 2.5414 0.4341 C.3 1 UNL1111111111 -0.2514 9 C 1.7038 -0.0023 -0.6060 C.2 1 UNL1111111111 0.5923 10 C 3.8379 -3.7611 0.0966 C.3 1 UNL1111111111 -0.4375 11 C 3.7658 3.8061 0.0473 C.3 1 UNL1111111111 -0.4375 12 C -0.6511 -0.0292 -0.4669 C.3 1 UNL1111111111 -0.1388 13 C -1.7000 -0.0349 0.6284 C.2 1 UNL1111111111 0.4372 14 C -3.1198 -0.0190 0.1919 C.ar 1 UNL1111111111 -0.1701 15 C -3.4989 -0.0852 -1.1500 C.ar 1 UNL1111111111 -0.1072 16 C -4.0990 0.0641 1.1857 C.ar 1 UNL1111111111 -0.0754 17 C -4.8485 -0.0666 -1.4941 C.ar 1 UNL1111111111 -0.1671 18 C -5.4483 0.0835 0.8406 C.ar 1 UNL1111111111 -0.1735 19 C -5.8227 0.0182 -0.5001 C.ar 1 UNL1111111111 -0.1081 20 H 2.6555 0.0198 1.3412 H 1 UNL1111111111 0.1798 21 H 4.7604 -1.1663 0.4100 H 1 UNL1111111111 0.1478 22 H 3.9350 -1.3303 -1.1429 H 1 UNL1111111111 0.1565 23 H 4.7378 1.2332 0.3937 H 1 UNL1111111111 0.1478 24 H 3.9085 1.3618 -1.1606 H 1 UNL1111111111 0.1565 25 H 2.9194 -2.4475 1.5641 H 1 UNL1111111111 0.1410 26 H 2.0246 -2.5685 0.0483 H 1 UNL1111111111 0.1406 27 H 2.8743 2.4944 1.5330 H 1 UNL1111111111 0.1408 28 H 1.9756 2.5786 0.0170 H 1 UNL1111111111 0.1407 29 H 3.9405 -3.8651 -0.9898 H 1 UNL1111111111 0.1445 30 H 3.3401 -4.6650 0.4661 H 1 UNL1111111111 0.1429 31 H 4.8464 -3.7435 0.5240 H 1 UNL1111111111 0.1417 32 H 4.7750 3.8131 0.4733 H 1 UNL1111111111 0.1417 33 H 3.2513 4.7051 0.4057 H 1 UNL1111111111 0.1429 34 H 3.8650 3.8980 -1.0405 H 1 UNL1111111111 0.1446 35 H -0.7087 -0.9387 -1.0964 H 1 UNL1111111111 0.1628 36 H -0.7344 0.8662 -1.1134 H 1 UNL1111111111 0.1631 37 H -2.7523 -0.1530 -1.9406 H 1 UNL1111111111 0.1541 38 H -3.7981 0.1130 2.2366 H 1 UNL1111111111 0.1728 39 H -5.1428 -0.1183 -2.5409 H 1 UNL1111111111 0.1539 40 H -6.2079 0.1489 1.6173 H 1 UNL1111111111 0.1553 41 H -6.8772 0.0331 -0.7719 H 1 UNL1111111111 0.1486 @BOND 1 1 9 1 2 1 12 1 3 2 9 2 4 3 13 2 5 4 5 1 6 4 6 1 7 4 9 1 8 4 20 1 9 5 7 1 10 5 21 1 11 5 22 1 12 6 8 1 13 6 23 1 14 6 24 1 15 7 10 1 16 7 25 1 17 7 26 1 18 8 11 1 19 8 27 1 20 8 28 1 21 10 29 1 22 10 30 1 23 10 31 1 24 11 32 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 35 1 29 12 36 1 30 13 14 1 31 14 15 ar 32 14 16 ar 33 15 17 ar 34 15 37 1 35 16 18 ar 36 16 38 1 37 17 19 ar 38 17 39 1 39 18 19 ar 40 18 40 1 41 19 41 1