@MOLECULE penbutolol 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3281 0.9045 0.7564 O.3 1 UNL1111111111 -0.3991 2 O 0.5252 -2.0005 2.2014 O.3 1 UNL1111111111 -0.5753 3 N 3.0069 0.1023 0.4468 N.3 1 UNL1111111111 -0.5702 4 C -1.6931 -0.8651 -0.2554 C.3 1 UNL1111111111 -0.1124 5 C -2.7165 -1.6496 0.6004 C.3 1 UNL1111111111 -0.2679 6 C -1.8664 -1.3463 -1.7178 C.3 1 UNL1111111111 -0.2660 7 C -3.1799 -2.8266 -0.2709 C.3 1 UNL1111111111 -0.2596 8 C -3.0404 -2.3397 -1.7224 C.3 1 UNL1111111111 -0.2580 9 C -1.8902 0.6130 -0.1295 C.ar 1 UNL1111111111 -0.0634 10 C -0.8966 1.4308 0.4188 C.ar 1 UNL1111111111 0.1821 11 C -3.0674 1.2274 -0.5643 C.ar 1 UNL1111111111 -0.1406 12 C 3.6641 0.1406 -0.8868 C.3 1 UNL1111111111 0.2814 13 C 1.3540 -0.8665 1.9850 C.3 1 UNL1111111111 0.1228 14 C 2.0650 -1.0248 0.6242 C.3 1 UNL1111111111 -0.1493 15 C 0.3685 0.3140 2.0565 C.3 1 UNL1111111111 -0.0633 16 C -1.0427 2.8132 0.5345 C.ar 1 UNL1111111111 -0.2055 17 C -3.2332 2.6064 -0.4562 C.ar 1 UNL1111111111 -0.1712 18 C 2.6560 0.2828 -2.0478 C.3 1 UNL1111111111 -0.5063 19 C 4.5127 -1.1279 -1.0841 C.3 1 UNL1111111111 -0.4713 20 C 4.5885 1.3782 -0.8688 C.3 1 UNL1111111111 -0.4749 21 C -2.2230 3.3993 0.0878 C.ar 1 UNL1111111111 -0.1296 22 H -0.6645 -1.1448 0.0883 H 1 UNL1111111111 0.1635 23 H -2.2571 -1.9932 1.5418 H 1 UNL1111111111 0.1441 24 H -3.5698 -1.0131 0.8857 H 1 UNL1111111111 0.1363 25 H -2.0457 -0.5054 -2.4057 H 1 UNL1111111111 0.1396 26 H -0.9405 -1.8316 -2.0672 H 1 UNL1111111111 0.1325 27 H -2.5439 -3.7110 -0.0955 H 1 UNL1111111111 0.1338 28 H -4.2101 -3.1300 -0.0353 H 1 UNL1111111111 0.1280 29 H -3.9679 -1.8445 -2.0551 H 1 UNL1111111111 0.1299 30 H -2.8657 -3.1739 -2.4178 H 1 UNL1111111111 0.1282 31 H -3.8597 0.6151 -0.9954 H 1 UNL1111111111 0.1583 32 H 2.0933 -0.8152 2.8157 H 1 UNL1111111111 0.1331 33 H 1.3086 -1.1012 -0.1883 H 1 UNL1111111111 0.1409 34 H 2.6464 -1.9718 0.6190 H 1 UNL1111111111 0.1372 35 H -0.6320 -0.0378 2.3765 H 1 UNL1111111111 0.1581 36 H 0.7199 1.1056 2.7406 H 1 UNL1111111111 0.1342 37 H 2.5128 0.9837 0.6118 H 1 UNL1111111111 0.2712 38 H -0.2397 3.4093 0.9586 H 1 UNL1111111111 0.1645 39 H -4.1560 3.0675 -0.8010 H 1 UNL1111111111 0.1498 40 H 2.0584 -0.6237 -2.1799 H 1 UNL1111111111 0.1482 41 H 3.1695 0.4780 -2.9932 H 1 UNL1111111111 0.1503 42 H 1.9598 1.1101 -1.8696 H 1 UNL1111111111 0.1557 43 H 5.1720 -1.0278 -1.9510 H 1 UNL1111111111 0.1441 44 H 5.1404 -1.3102 -0.2029 H 1 UNL1111111111 0.1576 45 H 3.8929 -2.0150 -1.2410 H 1 UNL1111111111 0.1425 46 H 4.0161 2.3079 -0.7941 H 1 UNL1111111111 0.1459 47 H 5.1958 1.4306 -1.7758 H 1 UNL1111111111 0.1452 48 H 5.2677 1.3387 -0.0082 H 1 UNL1111111111 0.1581 49 H -2.3568 4.4761 0.1638 H 1 UNL1111111111 0.1483 50 H 1.0407 -2.8268 2.1695 H 1 UNL1111111111 0.3185 @BOND 1 1 10 1 2 1 15 1 3 2 13 1 4 2 50 1 5 3 12 1 6 3 14 1 7 3 37 1 8 4 5 1 9 4 6 1 10 4 9 1 11 4 22 1 12 5 7 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 25 1 17 6 26 1 18 7 8 1 19 7 27 1 20 7 28 1 21 8 29 1 22 8 30 1 23 9 10 ar 24 9 11 ar 25 10 16 ar 26 11 17 ar 27 11 31 1 28 12 18 1 29 12 19 1 30 12 20 1 31 13 14 1 32 13 15 1 33 13 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 16 21 ar 39 16 38 1 40 17 21 ar 41 17 39 1 42 18 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 21 49 1