@MOLECULE isoalantolactone 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1124 -1.3803 -0.0747 O.3 1 UNL1111111111 -0.4061 2 O 3.7599 -0.5111 -1.2976 O.2 1 UNL1111111111 -0.4346 3 C -1.1365 -0.9044 0.0268 C.3 1 UNL1111111111 0.1054 4 C -1.2009 0.5573 0.5486 C.3 1 UNL1111111111 -0.1505 5 C -0.0745 -1.6761 0.8397 C.3 1 UNL1111111111 -0.3396 6 C 1.2944 0.5756 1.0504 C.3 1 UNL1111111111 -0.1608 7 C 0.1381 1.2626 0.3130 C.3 1 UNL1111111111 -0.2774 8 C 1.2624 -0.9763 1.0210 C.3 1 UNL1111111111 0.1162 9 C -2.5021 -1.5903 0.2843 C.3 1 UNL1111111111 -0.3003 10 C -2.3580 1.2829 -0.0861 C.2 1 UNL1111111111 0.0606 11 C -3.6588 -0.8127 -0.3500 C.3 1 UNL1111111111 -0.2544 12 C -0.7939 -0.9643 -1.4651 C.3 1 UNL1111111111 -0.4640 13 C -3.6866 0.6308 0.1712 C.3 1 UNL1111111111 -0.2979 14 C 2.5736 0.8778 0.3207 C.2 1 UNL1111111111 -0.1384 15 C 2.9278 -0.3428 -0.4521 C.2 1 UNL1111111111 0.5785 16 C -2.2646 2.3993 -0.8106 C.2 1 UNL1111111111 -0.3973 17 C 3.2819 2.0011 0.3205 C.2 1 UNL1111111111 -0.2277 18 H -1.3898 0.5215 1.6533 H 1 UNL1111111111 0.1465 19 H 0.1095 -2.6578 0.3470 H 1 UNL1111111111 0.1739 20 H -0.4813 -1.9185 1.8423 H 1 UNL1111111111 0.1470 21 H 1.3170 0.9244 2.1065 H 1 UNL1111111111 0.1561 22 H 0.0739 2.3183 0.6428 H 1 UNL1111111111 0.1449 23 H 0.3467 1.3024 -0.7766 H 1 UNL1111111111 0.1609 24 H 1.7819 -1.3802 1.9240 H 1 UNL1111111111 0.1301 25 H -2.6768 -1.6844 1.3721 H 1 UNL1111111111 0.1346 26 H -2.4803 -2.6224 -0.1112 H 1 UNL1111111111 0.1414 27 H -4.6196 -1.3139 -0.1328 H 1 UNL1111111111 0.1330 28 H -3.5578 -0.8108 -1.4529 H 1 UNL1111111111 0.1461 29 H -0.9989 -1.9540 -1.8868 H 1 UNL1111111111 0.1481 30 H -1.3712 -0.2309 -2.0396 H 1 UNL1111111111 0.1530 31 H 0.2706 -0.7608 -1.6411 H 1 UNL1111111111 0.1614 32 H -3.9112 0.6439 1.2563 H 1 UNL1111111111 0.1465 33 H -4.5132 1.1894 -0.3089 H 1 UNL1111111111 0.1456 34 H -1.3453 2.9097 -1.0377 H 1 UNL1111111111 0.1496 35 H -3.1170 2.8951 -1.2460 H 1 UNL1111111111 0.1494 36 H 3.0121 2.8807 0.8879 H 1 UNL1111111111 0.1532 37 H 4.1925 2.1225 -0.2571 H 1 UNL1111111111 0.1669 @BOND 1 1 8 1 2 1 15 1 3 2 15 2 4 3 4 1 5 3 5 1 6 3 9 1 7 3 12 1 8 4 7 1 9 4 10 1 10 4 18 1 11 5 8 1 12 5 19 1 13 5 20 1 14 6 7 1 15 6 8 1 16 6 14 1 17 6 21 1 18 7 22 1 19 7 23 1 20 8 24 1 21 9 11 1 22 9 25 1 23 9 26 1 24 10 13 1 25 10 16 2 26 11 13 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 12 31 1 32 13 32 1 33 13 33 1 34 14 15 1 35 14 17 2 36 16 34 1 37 16 35 1 38 17 36 1 39 17 37 1