@MOLECULE aturban 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0228 -0.7507 2.1126 O.2 1 UNL1111111111 -0.4884 2 O 3.0792 -3.3685 0.1335 O.2 1 UNL1111111111 -0.4841 3 N -3.3427 0.1508 -0.0757 N.3 1 UNL1111111111 -0.4398 4 N 1.5383 -2.0451 1.0926 N.am 1 UNL1111111111 -0.6416 5 C 0.4781 -0.1561 -0.1945 C.3 1 UNL1111111111 -0.0395 6 C -0.9303 0.4648 -0.2302 C.3 1 UNL1111111111 -0.2858 7 C 0.7071 -1.0990 -1.3911 C.3 1 UNL1111111111 -0.2677 8 C -2.0641 -0.5804 -0.2519 C.3 1 UNL1111111111 -0.1093 9 C 1.4699 0.9897 -0.1770 C.ar 1 UNL1111111111 -0.0124 10 C 0.6268 -0.9753 1.0901 C.2 1 UNL1111111111 0.5815 11 C 2.0959 -1.7273 -1.3156 C.3 1 UNL1111111111 -0.3611 12 C 2.3014 -2.4569 -0.0171 C.2 1 UNL1111111111 0.6046 13 C 2.0300 1.4411 1.0199 C.ar 1 UNL1111111111 -0.1655 14 C 1.7989 1.6390 -1.3706 C.ar 1 UNL1111111111 -0.1651 15 C -3.6355 0.3736 1.3642 C.3 1 UNL1111111111 -0.0961 16 C -4.4663 -0.5366 -0.7579 C.3 1 UNL1111111111 -0.0897 17 C 2.9336 2.5019 1.0183 C.ar 1 UNL1111111111 -0.1322 18 C 2.7002 2.7000 -1.3704 C.ar 1 UNL1111111111 -0.1437 19 C -4.4965 1.6350 1.5109 C.3 1 UNL1111111111 -0.4445 20 C -4.3934 -0.2627 -2.2668 C.3 1 UNL1111111111 -0.4478 21 C 3.2759 3.1301 -0.1765 C.ar 1 UNL1111111111 -0.1507 22 H -1.0342 1.1345 -1.1060 H 1 UNL1111111111 0.1607 23 H -1.0593 1.1309 0.6514 H 1 UNL1111111111 0.1755 24 H 0.5749 -0.5543 -2.3457 H 1 UNL1111111111 0.1591 25 H -0.0678 -1.8930 -1.4046 H 1 UNL1111111111 0.1571 26 H -1.9016 -1.3522 0.5310 H 1 UNL1111111111 0.1266 27 H -2.0684 -1.1078 -1.2288 H 1 UNL1111111111 0.1307 28 H 2.8889 -0.9513 -1.4213 H 1 UNL1111111111 0.1875 29 H 2.2643 -2.4276 -2.1622 H 1 UNL1111111111 0.1832 30 H 1.6566 -2.5644 1.9675 H 1 UNL1111111111 0.3372 31 H 1.7622 0.9827 1.9738 H 1 UNL1111111111 0.1706 32 H 1.3467 1.3272 -2.3104 H 1 UNL1111111111 0.1521 33 H -4.1344 -0.4962 1.8394 H 1 UNL1111111111 0.1116 34 H -2.6764 0.5205 1.9142 H 1 UNL1111111111 0.1505 35 H -4.4857 -1.6292 -0.5626 H 1 UNL1111111111 0.1092 36 H -5.4229 -0.1261 -0.3633 H 1 UNL1111111111 0.1365 37 H 3.3699 2.8411 1.9570 H 1 UNL1111111111 0.1540 38 H 2.9536 3.1963 -2.3051 H 1 UNL1111111111 0.1474 39 H -4.5838 1.9294 2.5610 H 1 UNL1111111111 0.1411 40 H -4.0488 2.4712 0.9571 H 1 UNL1111111111 0.1595 41 H -5.5050 1.4914 1.1118 H 1 UNL1111111111 0.1397 42 H -5.3208 -0.5598 -2.7647 H 1 UNL1111111111 0.1386 43 H -3.5666 -0.7976 -2.7427 H 1 UNL1111111111 0.1390 44 H -4.2360 0.8087 -2.4529 H 1 UNL1111111111 0.1613 45 H 3.9841 3.9558 -0.1775 H 1 UNL1111111111 0.1501 @BOND 1 1 10 2 2 2 12 2 3 3 8 1 4 3 15 1 5 3 16 1 6 4 10 am 7 4 12 am 8 4 30 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 10 1 13 6 8 1 14 6 22 1 15 6 23 1 16 7 11 1 17 7 24 1 18 7 25 1 19 8 26 1 20 8 27 1 21 9 13 ar 22 9 14 ar 23 11 12 1 24 11 28 1 25 11 29 1 26 13 17 ar 27 13 31 1 28 14 18 ar 29 14 32 1 30 15 19 1 31 15 33 1 32 15 34 1 33 16 20 1 34 16 35 1 35 16 36 1 36 17 21 ar 37 17 37 1 38 18 21 ar 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 45 1