@MOLECULE ibopamine 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6536 -1.0321 0.7269 O.3 1 UNL1111111111 -0.4128 2 O 1.5575 1.1141 -0.6979 O.3 1 UNL1111111111 -0.4097 3 O 0.1464 -2.2020 -1.1357 O.2 1 UNL1111111111 -0.4632 4 O 2.2701 2.1586 1.1725 O.2 1 UNL1111111111 -0.4627 5 N -6.0619 0.0858 0.1616 N.3 1 UNL1111111111 -0.5274 6 C -3.8551 0.8748 0.8826 C.3 1 UNL1111111111 -0.2988 7 C -2.4113 0.9565 0.5010 C.ar 1 UNL1111111111 0.0272 8 C -4.6588 0.2570 -0.2814 C.3 1 UNL1111111111 -0.1014 9 C -0.2321 -0.0370 0.3863 C.ar 1 UNL1111111111 0.1882 10 C -1.5686 -0.1300 0.7547 C.ar 1 UNL1111111111 -0.2004 11 C 0.2603 1.1125 -0.2427 C.ar 1 UNL1111111111 0.1552 12 C -1.9150 2.1075 -0.1179 C.ar 1 UNL1111111111 -0.1729 13 C 1.9458 -2.9389 0.3592 C.3 1 UNL1111111111 -0.1305 14 C 3.8707 1.3523 -0.5004 C.3 1 UNL1111111111 -0.1314 15 C -0.5750 2.1961 -0.4915 C.ar 1 UNL1111111111 -0.1556 16 C 0.8206 -2.0715 -0.1559 C.2 1 UNL1111111111 0.5945 17 C 2.5263 1.6140 0.1385 C.2 1 UNL1111111111 0.5924 18 C 3.0375 -2.9645 -0.7104 C.3 1 UNL1111111111 -0.4437 19 C 1.3832 -4.3334 0.6306 C.3 1 UNL1111111111 -0.4430 20 C 4.6849 0.4930 0.4667 C.3 1 UNL1111111111 -0.4428 21 C 4.5397 2.7008 -0.7632 C.3 1 UNL1111111111 -0.4426 22 C -6.8728 -0.5941 -0.8680 C.3 1 UNL1111111111 -0.2756 23 H -4.2601 1.8705 1.1467 H 1 UNL1111111111 0.1483 24 H -3.9991 0.2556 1.7943 H 1 UNL1111111111 0.1700 25 H -4.2450 -0.7459 -0.5320 H 1 UNL1111111111 0.1504 26 H -4.5597 0.8834 -1.1924 H 1 UNL1111111111 0.1144 27 H -1.9432 -1.0331 1.2311 H 1 UNL1111111111 0.1762 28 H -2.5802 2.9477 -0.3102 H 1 UNL1111111111 0.1587 29 H 2.3593 -2.5107 1.3095 H 1 UNL1111111111 0.1703 30 H 3.7374 0.8053 -1.4699 H 1 UNL1111111111 0.1694 31 H -0.1806 3.0903 -0.9691 H 1 UNL1111111111 0.1690 32 H -6.4757 0.9838 0.4049 H 1 UNL1111111111 0.2467 33 H 3.8774 -3.5981 -0.4033 H 1 UNL1111111111 0.1524 34 H 3.4337 -1.9617 -0.9132 H 1 UNL1111111111 0.1519 35 H 2.6580 -3.3611 -1.6631 H 1 UNL1111111111 0.1647 36 H 2.1721 -5.0216 0.9562 H 1 UNL1111111111 0.1526 37 H 0.6175 -4.3161 1.4161 H 1 UNL1111111111 0.1540 38 H 0.9221 -4.7655 -0.2687 H 1 UNL1111111111 0.1627 39 H 5.6835 0.2846 0.0660 H 1 UNL1111111111 0.1520 40 H 4.1982 -0.4699 0.6658 H 1 UNL1111111111 0.1516 41 H 4.8168 0.9947 1.4362 H 1 UNL1111111111 0.1651 42 H 5.5492 2.5692 -1.1698 H 1 UNL1111111111 0.1524 43 H 3.9709 3.3018 -1.4836 H 1 UNL1111111111 0.1531 44 H 4.6323 3.2926 0.1585 H 1 UNL1111111111 0.1631 45 H -6.4704 -1.6076 -1.0371 H 1 UNL1111111111 0.1497 46 H -7.9010 -0.7127 -0.4879 H 1 UNL1111111111 0.1427 47 H -6.9151 -0.0718 -1.8351 H 1 UNL1111111111 0.1155 @BOND 1 1 9 1 2 1 16 1 3 2 11 1 4 2 17 1 5 3 16 2 6 4 17 2 7 5 8 1 8 5 22 1 9 5 32 1 10 6 7 1 11 6 8 1 12 6 23 1 13 6 24 1 14 7 10 ar 15 7 12 ar 16 8 25 1 17 8 26 1 18 9 10 ar 19 9 11 ar 20 10 27 1 21 11 15 ar 22 12 15 ar 23 12 28 1 24 13 16 1 25 13 18 1 26 13 19 1 27 13 29 1 28 14 17 1 29 14 20 1 30 14 21 1 31 14 30 1 32 15 31 1 33 18 33 1 34 18 34 1 35 18 35 1 36 19 36 1 37 19 37 1 38 19 38 1 39 20 39 1 40 20 40 1 41 20 41 1 42 21 42 1 43 21 43 1 44 21 44 1 45 22 45 1 46 22 46 1 47 22 47 1