@MOLECULE lupanine 42 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0678 -1.2575 2.0829 O.2 1 UNL1111111111 -0.5694 2 N 0.8276 -0.5377 -0.3022 N.3 1 UNL1111111111 -0.4487 3 N -1.5918 0.5252 0.7779 N.am 1 UNL1111111111 -0.4836 4 C 0.6542 1.6572 0.8984 C.3 1 UNL1111111111 -0.1640 5 C -0.4237 1.3591 -1.3097 C.3 1 UNL1111111111 -0.1644 6 C 1.4654 0.3498 0.6964 C.3 1 UNL1111111111 0.0567 7 C 0.3662 2.3460 -0.4405 C.3 1 UNL1111111111 -0.2890 8 C -1.7732 1.0302 -0.5959 C.3 1 UNL1111111111 0.0957 9 C 0.4749 0.1308 -1.5712 C.3 1 UNL1111111111 -0.1135 10 C -0.6971 1.3660 1.5933 C.3 1 UNL1111111111 -0.0845 11 C 2.9377 0.6931 0.3616 C.3 1 UNL1111111111 -0.3287 12 C -2.6413 0.1107 -1.4890 C.3 1 UNL1111111111 -0.3055 13 C 1.6366 -1.7548 -0.5165 C.3 1 UNL1111111111 -0.1040 14 C 3.7523 -0.5922 0.1824 C.3 1 UNL1111111111 -0.2558 15 C 3.1086 -1.4861 -0.8828 C.3 1 UNL1111111111 -0.3098 16 C -3.3305 -0.9976 -0.6916 C.3 1 UNL1111111111 -0.2455 17 C -1.5466 -0.8483 1.0428 C.2 1 UNL1111111111 0.6346 18 C -2.2765 -1.7716 0.0949 C.3 1 UNL1111111111 -0.3524 19 H 1.2454 2.3362 1.5548 H 1 UNL1111111111 0.1400 20 H -0.6655 1.8277 -2.2910 H 1 UNL1111111111 0.1342 21 H 1.4371 -0.2294 1.6628 H 1 UNL1111111111 0.1604 22 H -0.2016 3.2806 -0.2852 H 1 UNL1111111111 0.1403 23 H 1.3043 2.6436 -0.9416 H 1 UNL1111111111 0.1400 24 H -2.3251 2.0065 -0.4711 H 1 UNL1111111111 0.1335 25 H -0.0663 -0.6110 -2.1995 H 1 UNL1111111111 0.1329 26 H 1.3680 0.4517 -2.1510 H 1 UNL1111111111 0.1171 27 H -0.5239 0.8673 2.5775 H 1 UNL1111111111 0.1723 28 H -1.2285 2.3201 1.8056 H 1 UNL1111111111 0.1348 29 H 3.3713 1.3104 1.1672 H 1 UNL1111111111 0.1399 30 H 2.9868 1.3035 -0.5567 H 1 UNL1111111111 0.1397 31 H -2.0258 -0.3482 -2.2869 H 1 UNL1111111111 0.1450 32 H -3.3957 0.7257 -2.0136 H 1 UNL1111111111 0.1389 33 H 1.1499 -2.3764 -1.2963 H 1 UNL1111111111 0.1289 34 H 1.5827 -2.3415 0.4318 H 1 UNL1111111111 0.1549 35 H 3.8167 -1.1366 1.1444 H 1 UNL1111111111 0.1424 36 H 4.7926 -0.3475 -0.1003 H 1 UNL1111111111 0.1324 37 H 3.1747 -1.0062 -1.8754 H 1 UNL1111111111 0.1364 38 H 3.6549 -2.4423 -0.9661 H 1 UNL1111111111 0.1402 39 H -3.8884 -1.6715 -1.3664 H 1 UNL1111111111 0.1364 40 H -4.0800 -0.5636 0.0003 H 1 UNL1111111111 0.1489 41 H -1.5285 -2.2368 -0.5787 H 1 UNL1111111111 0.1724 42 H -2.7271 -2.6038 0.6713 H 1 UNL1111111111 0.1702 @BOND 1 1 17 2 2 2 6 1 3 2 9 1 4 2 13 1 5 3 8 1 6 3 10 1 7 3 17 am 8 4 6 1 9 4 7 1 10 4 10 1 11 4 19 1 12 5 7 1 13 5 8 1 14 5 9 1 15 5 20 1 16 6 11 1 17 6 21 1 18 7 22 1 19 7 23 1 20 8 12 1 21 8 24 1 22 9 25 1 23 9 26 1 24 10 27 1 25 10 28 1 26 11 14 1 27 11 29 1 28 11 30 1 29 12 16 1 30 12 31 1 31 12 32 1 32 13 15 1 33 13 33 1 34 13 34 1 35 14 15 1 36 14 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 16 18 1 41 16 39 1 42 16 40 1 43 17 18 1 44 18 41 1 45 18 42 1