@MOLECULE dimethyl (16s)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.1~9,12~.0~1,9~.0~3,8~]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate 57 61 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0232 -1.5314 2.2497 O.3 1 UNL1111111111 -0.5739 2 O -0.6442 2.9820 1.1109 O.2 1 UNL1111111111 -0.4964 3 O 0.9746 -2.5787 1.1070 O.3 1 UNL1111111111 -0.4074 4 O -1.2609 -1.7232 -2.3793 O.3 1 UNL1111111111 -0.4308 5 O 3.1989 -2.2475 0.7119 O.2 1 UNL1111111111 -0.5197 6 O 0.6831 -2.4882 -1.5570 O.2 1 UNL1111111111 -0.4593 7 N 1.6566 -0.5776 0.3196 N.am 1 UNL1111111111 -0.5078 8 N -1.7730 2.2949 -0.7658 N.am 1 UNL1111111111 -0.5062 9 C 0.3637 1.3138 -0.3807 C.3 1 UNL1111111111 -0.0755 10 C 0.2458 -0.0798 0.3916 C.3 1 UNL1111111111 0.2714 11 C -0.0877 0.0981 1.8960 C.3 1 UNL1111111111 -0.3132 12 C 0.0495 1.2390 -1.8913 C.3 1 UNL1111111111 -0.2970 13 C 1.7962 1.6796 -0.1782 C.ar 1 UNL1111111111 -0.1078 14 C -0.7019 2.2796 0.1326 C.2 1 UNL1111111111 0.5832 15 C -0.7391 -1.0140 -0.2461 C.2 1 UNL1111111111 -0.1551 16 C -2.5561 -0.4683 1.4133 C.3 1 UNL1111111111 0.3042 17 C -1.5532 0.3616 2.2206 C.3 1 UNL1111111111 -0.3433 18 C -1.4603 1.5454 -1.9996 C.3 1 UNL1111111111 -0.0821 19 C 2.5363 0.5186 0.1615 C.ar 1 UNL1111111111 0.2209 20 C -1.9960 -1.1456 0.1919 C.2 1 UNL1111111111 -0.1185 21 C -3.8524 0.3181 1.1166 C.3 1 UNL1111111111 -0.3032 22 C -3.1523 2.3866 -0.2958 C.3 1 UNL1111111111 -0.0527 23 C -3.9091 1.0405 -0.2295 C.3 1 UNL1111111111 -0.3099 24 C 2.4344 2.8923 -0.3278 C.ar 1 UNL1111111111 -0.0873 25 C 2.0604 -1.8474 0.7045 C.2 1 UNL1111111111 0.7473 26 C -0.3042 -1.8219 -1.4068 C.2 1 UNL1111111111 0.5998 27 C 3.9151 0.5537 0.3048 C.ar 1 UNL1111111111 -0.2157 28 C 3.8254 2.9410 -0.1628 C.ar 1 UNL1111111111 -0.1985 29 C 4.5486 1.7896 0.1348 C.ar 1 UNL1111111111 -0.0926 30 C 1.2370 -3.9778 1.2170 C.3 1 UNL1111111111 -0.1601 31 C -1.0094 -2.4552 -3.5729 C.3 1 UNL1111111111 -0.1647 32 H 0.5299 0.9314 2.3024 H 1 UNL1111111111 0.1803 33 H 0.2461 -0.8132 2.4386 H 1 UNL1111111111 0.1683 34 H 0.3251 0.2770 -2.3451 H 1 UNL1111111111 0.1655 35 H 0.6434 1.9971 -2.4380 H 1 UNL1111111111 0.1654 36 H -1.7246 0.1657 3.3039 H 1 UNL1111111111 0.1698 37 H -1.7890 1.4417 2.1268 H 1 UNL1111111111 0.1813 38 H -1.6920 2.1857 -2.8748 H 1 UNL1111111111 0.1442 39 H -2.0525 0.6113 -2.0993 H 1 UNL1111111111 0.1462 40 H -2.7084 -1.8206 -0.2950 H 1 UNL1111111111 0.1743 41 H -4.0483 1.0266 1.9447 H 1 UNL1111111111 0.1563 42 H -4.6961 -0.4098 1.1699 H 1 UNL1111111111 0.1679 43 H -3.6931 3.0746 -0.9889 H 1 UNL1111111111 0.1382 44 H -3.1517 2.8857 0.7027 H 1 UNL1111111111 0.1629 45 H -3.5682 0.3669 -1.0403 H 1 UNL1111111111 0.1539 46 H -4.9753 1.2415 -0.4673 H 1 UNL1111111111 0.1451 47 H 1.8709 3.7939 -0.5606 H 1 UNL1111111111 0.1592 48 H 4.4844 -0.3453 0.5407 H 1 UNL1111111111 0.1920 49 H -2.2740 -2.0942 2.5290 H 1 UNL1111111111 0.3237 50 H 4.3411 3.8917 -0.2713 H 1 UNL1111111111 0.1508 51 H 5.6314 1.8455 0.2449 H 1 UNL1111111111 0.1483 52 H 1.4564 -4.3871 0.2231 H 1 UNL1111111111 0.1494 53 H 0.2932 -4.3686 1.6113 H 1 UNL1111111111 0.1401 54 H 2.0704 -4.1622 1.9040 H 1 UNL1111111111 0.1459 55 H -1.8830 -2.2269 -4.1931 H 1 UNL1111111111 0.1418 56 H -0.9445 -3.5260 -3.3532 H 1 UNL1111111111 0.1391 57 H -0.0826 -2.1065 -4.0417 H 1 UNL1111111111 0.1419 @BOND 1 1 16 1 2 1 49 1 3 2 14 2 4 3 25 1 5 3 30 1 6 4 26 1 7 4 31 1 8 5 25 2 9 6 26 2 10 7 10 1 11 7 19 1 12 7 25 am 13 8 14 am 14 8 18 1 15 8 22 1 16 9 10 1 17 9 12 1 18 9 13 1 19 9 14 1 20 10 11 1 21 10 15 1 22 11 17 1 23 11 32 1 24 11 33 1 25 12 18 1 26 12 34 1 27 12 35 1 28 13 19 ar 29 13 24 ar 30 15 20 2 31 15 26 1 32 16 17 1 33 16 20 1 34 16 21 1 35 17 36 1 36 17 37 1 37 18 38 1 38 18 39 1 39 19 27 ar 40 20 40 1 41 21 23 1 42 21 41 1 43 21 42 1 44 22 23 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 24 28 ar 50 24 47 1 51 27 29 ar 52 27 48 1 53 28 29 ar 54 28 50 1 55 29 51 1 56 30 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 31 57 1