@MOLECULE malonoben 43 43 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8658 0.8061 0.1480 O.3 1 UNL1111111111 -0.4771 2 N 5.6938 -1.7603 -0.4489 N.1 1 UNL1111111111 -0.2158 3 N 3.4655 1.4549 1.4500 N.1 1 UNL1111111111 -0.2223 4 C -0.8966 2.6881 -0.2035 C.3 1 UNL1111111111 0.1446 5 C -2.5677 -2.1162 0.1645 C.3 1 UNL1111111111 0.1285 6 C -0.6080 1.1999 -0.2173 C.ar 1 UNL1111111111 -0.1063 7 C -1.4300 -1.1348 -0.0316 C.ar 1 UNL1111111111 -0.1774 8 C -1.6430 0.2572 -0.0291 C.ar 1 UNL1111111111 0.2948 9 C 0.3726 3.5306 -0.4367 C.3 1 UNL1111111111 -0.4697 10 C -1.4691 3.0743 1.1720 C.3 1 UNL1111111111 -0.4587 11 C -1.8966 3.0243 -1.3240 C.3 1 UNL1111111111 -0.4600 12 C -2.0971 -3.5839 0.1279 C.3 1 UNL1111111111 -0.4598 13 C -3.5977 -1.9435 -0.9683 C.3 1 UNL1111111111 -0.4686 14 C -3.2155 -1.8855 1.5435 C.3 1 UNL1111111111 -0.4663 15 C 0.6745 0.7047 -0.4008 C.ar 1 UNL1111111111 -0.0825 16 C -0.1246 -1.5757 -0.2224 C.ar 1 UNL1111111111 -0.0758 17 C 0.9304 -0.6720 -0.3871 C.ar 1 UNL1111111111 -0.1550 18 C 2.2729 -1.1972 -0.5491 C.2 1 UNL1111111111 0.0392 19 C 3.4007 -0.6541 -0.0315 C.2 1 UNL1111111111 -0.1033 20 C 4.6669 -1.2610 -0.2610 C.1 1 UNL1111111111 0.1138 21 C 3.4311 0.5102 0.7819 C.1 1 UNL1111111111 0.1309 22 H 0.1361 4.6007 -0.4186 H 1 UNL1111111111 0.1506 23 H 1.1222 3.3599 0.3462 H 1 UNL1111111111 0.1579 24 H 0.8292 3.3196 -1.4084 H 1 UNL1111111111 0.1446 25 H -0.7919 2.7725 1.9788 H 1 UNL1111111111 0.1501 26 H -1.6183 4.1561 1.2470 H 1 UNL1111111111 0.1454 27 H -2.4391 2.6012 1.3597 H 1 UNL1111111111 0.1575 28 H -2.0498 4.1053 -1.4042 H 1 UNL1111111111 0.1454 29 H -1.5405 2.6622 -2.2935 H 1 UNL1111111111 0.1438 30 H -2.8795 2.5744 -1.1441 H 1 UNL1111111111 0.1588 31 H -2.9412 -4.2685 0.2726 H 1 UNL1111111111 0.1500 32 H -1.6413 -3.8406 -0.8344 H 1 UNL1111111111 0.1486 33 H -1.3741 -3.7977 0.9231 H 1 UNL1111111111 0.1511 34 H -3.1269 -2.1042 -1.9468 H 1 UNL1111111111 0.1584 35 H -4.4142 -2.6684 -0.8739 H 1 UNL1111111111 0.1532 36 H -4.0518 -0.9482 -0.9982 H 1 UNL1111111111 0.1407 37 H -3.9950 -2.6295 1.7437 H 1 UNL1111111111 0.1535 38 H -2.4662 -1.9714 2.3417 H 1 UNL1111111111 0.1612 39 H -3.6789 -0.8993 1.6495 H 1 UNL1111111111 0.1387 40 H 1.5077 1.3912 -0.5724 H 1 UNL1111111111 0.1726 41 H 0.1014 -2.6436 -0.2324 H 1 UNL1111111111 0.1609 42 H -3.5847 0.1335 0.3005 H 1 UNL1111111111 0.3353 43 H 2.3448 -2.1292 -1.1322 H 1 UNL1111111111 0.1689 @BOND 1 1 8 1 2 1 42 1 3 2 20 3 4 3 21 3 5 4 6 1 6 4 9 1 7 4 10 1 8 4 11 1 9 5 7 1 10 5 12 1 11 5 13 1 12 5 14 1 13 6 8 ar 14 6 15 ar 15 7 8 ar 16 7 16 ar 17 9 22 1 18 9 23 1 19 9 24 1 20 10 25 1 21 10 26 1 22 10 27 1 23 11 28 1 24 11 29 1 25 11 30 1 26 12 31 1 27 12 32 1 28 12 33 1 29 13 34 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 14 39 1 35 15 17 ar 36 15 40 1 37 16 17 ar 38 16 41 1 39 17 18 1 40 18 19 2 41 18 43 1 42 19 20 1 43 19 21 1