@MOLECULE isobutyl kelo-form 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3498 0.1032 -0.0959 O.3 1 UNL1111111111 -0.4389 2 O -0.6726 2.2241 0.1748 O.2 1 UNL1111111111 -0.5303 3 N 4.8242 -1.0533 -0.0815 N.pl3 1 UNL1111111111 -0.6323 4 C -3.5386 -0.7062 -0.2747 C.3 1 UNL1111111111 -0.0838 5 C -2.7058 0.5665 -0.0607 C.3 1 UNL1111111111 -0.0256 6 C -3.4598 -1.6059 0.9610 C.3 1 UNL1111111111 -0.4482 7 C -4.9874 -0.3085 -0.5691 C.3 1 UNL1111111111 -0.4566 8 C 0.9500 0.4713 0.0029 C.ar 1 UNL1111111111 -0.2633 9 C -0.3903 1.0560 0.0412 C.2 1 UNL1111111111 0.6239 10 C 2.0453 1.3350 0.1390 C.ar 1 UNL1111111111 0.0229 11 C 1.1550 -0.9031 -0.1618 C.ar 1 UNL1111111111 0.0234 12 C 3.5427 -0.5497 -0.0534 C.ar 1 UNL1111111111 0.3310 13 C 3.3366 0.8389 0.1126 C.ar 1 UNL1111111111 -0.3429 14 C 2.4388 -1.4214 -0.1911 C.ar 1 UNL1111111111 -0.3448 15 H -3.1201 -1.2599 -1.1518 H 1 UNL1111111111 0.1459 16 H -2.8456 1.3086 -0.8650 H 1 UNL1111111111 0.1354 17 H -2.8908 1.0452 0.9152 H 1 UNL1111111111 0.1370 18 H -3.9834 -2.5534 0.7993 H 1 UNL1111111111 0.1397 19 H -3.9035 -1.1283 1.8409 H 1 UNL1111111111 0.1439 20 H -2.4156 -1.8400 1.2066 H 1 UNL1111111111 0.1548 21 H -5.6172 -1.1945 -0.7085 H 1 UNL1111111111 0.1473 22 H -5.0645 0.2933 -1.4815 H 1 UNL1111111111 0.1454 23 H -5.4225 0.2728 0.2517 H 1 UNL1111111111 0.1477 24 H 1.8670 2.4086 0.2667 H 1 UNL1111111111 0.1699 25 H 0.2949 -1.5709 -0.2681 H 1 UNL1111111111 0.1644 26 H 4.1838 1.5073 0.2180 H 1 UNL1111111111 0.1634 27 H 2.5974 -2.4862 -0.3189 H 1 UNL1111111111 0.1620 28 H 4.9940 -2.0258 -0.1950 H 1 UNL1111111111 0.3039 29 H 5.6143 -0.4580 0.0159 H 1 UNL1111111111 0.3047 @BOND 1 1 5 1 2 1 9 1 3 2 9 2 4 3 12 1 5 3 28 1 6 3 29 1 7 4 5 1 8 4 6 1 9 4 7 1 10 4 15 1 11 5 16 1 12 5 17 1 13 6 18 1 14 6 19 1 15 6 20 1 16 7 21 1 17 7 22 1 18 7 23 1 19 8 9 1 20 8 10 ar 21 8 11 ar 22 10 13 ar 23 10 24 1 24 11 14 ar 25 11 25 1 26 12 13 ar 27 12 14 ar 28 13 26 1 29 14 27 1