@MOLECULE mitrinermine 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9112 1.6284 2.1985 O.2 1 UNL1111111111 -0.4445 2 O 4.2681 -2.2728 0.1411 O.3 1 UNL1111111111 -0.4520 3 O 2.3189 0.5672 2.1141 O.2 1 UNL1111111111 -0.2579 4 O 2.6619 -2.5322 -1.4112 O.2 1 UNL1111111111 -0.5006 5 N -0.4901 2.0446 -0.7669 N.3 1 UNL1111111111 -0.4453 6 N -3.2272 -0.2095 1.8996 N.am 1 UNL1111111111 -0.5923 7 C -0.9325 0.6319 -0.6651 C.3 1 UNL1111111111 0.0626 8 C -2.3740 0.7744 -0.1088 C.3 1 UNL1111111111 -0.0476 9 C 0.0756 -0.1145 0.2120 C.3 1 UNL1111111111 -0.3023 10 C -2.8868 2.0988 -0.7182 C.3 1 UNL1111111111 -0.2758 11 C 1.4470 -0.0461 -0.4969 C.3 1 UNL1111111111 -0.0714 12 C 1.8675 1.4384 -0.6707 C.3 1 UNL1111111111 -0.1172 13 C -1.6374 2.8101 -1.3012 C.3 1 UNL1111111111 -0.1006 14 C 0.7813 2.1877 -1.4870 C.3 1 UNL1111111111 -0.1109 15 C -3.2390 -0.4169 -0.4034 C.ar 1 UNL1111111111 -0.1387 16 C -2.4096 0.8550 1.4320 C.2 1 UNL1111111111 0.5766 17 C 3.2253 1.5411 -1.3791 C.3 1 UNL1111111111 -0.2749 18 C -3.7187 -0.9591 0.8224 C.ar 1 UNL1111111111 0.2159 19 C 2.4760 -0.8135 0.2746 C.2 1 UNL1111111111 -0.2827 20 C -3.5842 -1.0031 -1.6005 C.ar 1 UNL1111111111 -0.0850 21 C 3.7324 2.9823 -1.4465 C.3 1 UNL1111111111 -0.4352 22 C -4.5438 -2.0733 0.8496 C.ar 1 UNL1111111111 -0.2559 23 C 3.0686 -1.9469 -0.4401 C.2 1 UNL1111111111 0.6233 24 C 2.9023 -0.4981 1.5176 C.2 1 UNL1111111111 0.1517 25 C -4.4172 -2.1315 -1.5824 C.ar 1 UNL1111111111 -0.2086 26 C -4.8864 -2.6481 -0.3791 C.ar 1 UNL1111111111 -0.0797 27 C 5.0327 -3.2960 -0.4797 C.3 1 UNL1111111111 -0.1571 28 C 2.9636 1.0039 3.3075 C.3 1 UNL1111111111 -0.2225 29 H -0.9921 0.1257 -1.6662 H 1 UNL1111111111 0.1268 30 H -0.2345 -1.1615 0.3679 H 1 UNL1111111111 0.1498 31 H 0.1443 0.3583 1.2133 H 1 UNL1111111111 0.1780 32 H -3.3749 2.7292 0.0449 H 1 UNL1111111111 0.1574 33 H -3.6403 1.9109 -1.4985 H 1 UNL1111111111 0.1467 34 H 1.3296 -0.4980 -1.5188 H 1 UNL1111111111 0.1574 35 H 1.9330 1.9158 0.3377 H 1 UNL1111111111 0.1663 36 H -1.6765 2.8502 -2.4037 H 1 UNL1111111111 0.1110 37 H -1.5530 3.8506 -0.9241 H 1 UNL1111111111 0.1458 38 H 1.0303 3.2701 -1.5240 H 1 UNL1111111111 0.1382 39 H 0.7500 1.8118 -2.5298 H 1 UNL1111111111 0.1126 40 H 3.1618 1.1105 -2.3954 H 1 UNL1111111111 0.1380 41 H 3.9676 0.9201 -0.8395 H 1 UNL1111111111 0.1419 42 H -3.4308 -0.3971 2.8582 H 1 UNL1111111111 0.3279 43 H -3.2165 -0.6090 -2.5459 H 1 UNL1111111111 0.1535 44 H 3.1269 3.5933 -2.1246 H 1 UNL1111111111 0.1391 45 H 3.7121 3.4605 -0.4612 H 1 UNL1111111111 0.1431 46 H 4.7662 3.0165 -1.8071 H 1 UNL1111111111 0.1384 47 H -4.9152 -2.4831 1.7803 H 1 UNL1111111111 0.1612 48 H 3.6680 -1.0348 2.0727 H 1 UNL1111111111 0.1530 49 H -4.6952 -2.6054 -2.5184 H 1 UNL1111111111 0.1516 50 H -5.5358 -3.5236 -0.3851 H 1 UNL1111111111 0.1449 51 H 5.9767 -3.2651 0.0716 H 1 UNL1111111111 0.1387 52 H 5.1838 -3.0741 -1.5415 H 1 UNL1111111111 0.1396 53 H 4.5295 -4.2603 -0.3617 H 1 UNL1111111111 0.1354 54 H 2.9890 0.2131 4.0609 H 1 UNL1111111111 0.1336 55 H 2.3121 1.8265 3.6340 H 1 UNL1111111111 0.1653 56 H 3.9667 1.3808 3.0840 H 1 UNL1111111111 0.1335 @BOND 1 1 16 2 2 2 23 1 3 2 27 1 4 3 24 1 5 3 28 1 6 4 23 2 7 5 7 1 8 5 13 1 9 5 14 1 10 6 16 am 11 6 18 1 12 6 42 1 13 7 8 1 14 7 9 1 15 7 29 1 16 8 10 1 17 8 15 1 18 8 16 1 19 9 11 1 20 9 30 1 21 9 31 1 22 10 13 1 23 10 32 1 24 10 33 1 25 11 12 1 26 11 19 1 27 11 34 1 28 12 14 1 29 12 17 1 30 12 35 1 31 13 36 1 32 13 37 1 33 14 38 1 34 14 39 1 35 15 18 ar 36 15 20 ar 37 17 21 1 38 17 40 1 39 17 41 1 40 18 22 ar 41 19 23 1 42 19 24 2 43 20 25 ar 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 22 26 ar 49 22 47 1 50 24 48 1 51 25 26 ar 52 25 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 28 56 1