@MOLECULE (7r,9ar,14br,15as)-10-acetyl-7-methyl-14b-(2-methyl-3-buten-2-yl)-10,14b,15,15a-tetrahydroindolo[3'',2'':4',5']pyrrolo[2',1':3,4]pyrazino[2,1-b]quinazoline-5,8(7h,9ah)-dione 63 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.0910 2.7460 1.7452 O.2 1 UNL1 -0.5145 2 O 3.8891 2.8412 -1.2310 O.2 1 UNL1 -0.5140 3 O -4.4856 2.1021 0.5759 O.2 1 UNL1 -0.4736 4 N 0.3148 1.0894 0.2243 N.am 1 UNL1 -0.5438 5 N 2.7005 1.2062 -0.2368 N.am 1 UNL1 -0.5291 6 N -2.5245 1.0907 0.0674 N.ar 1 UNL1 -0.4982 7 N -2.4461 -1.1501 -0.7195 N.ar 1 UNL1 -0.4833 8 C 1.7070 -0.8951 0.5304 C.3 1 UNL1 0.0017 9 C 1.6598 0.6931 0.6817 C.3 1 UNL1 0.2672 10 C 0.2996 -1.2944 0.0490 C.3 1 UNL1 -0.2972 11 C -0.3302 -0.0020 -0.5229 C.3 1 UNL1 0.0847 12 C 2.1401 -1.5814 1.8549 C.3 1 UNL1 0.0850 13 C 2.6953 -1.0938 -0.5850 C.ar 1 UNL1 -0.1286 14 C 3.2208 0.1476 -1.0173 C.ar 1 UNL1 0.2079 15 C -1.8462 -0.0336 -0.3882 C.ar 1 UNL1 0.3594 16 C -0.4067 2.0752 0.8679 C.2 1 UNL1 0.5590 17 C 3.5755 -1.1603 2.2022 C.3 1 UNL1 -0.4637 18 C 1.2216 -1.1730 3.0234 C.3 1 UNL1 -0.4626 19 C -1.8167 2.3512 0.3416 C.3 1 UNL1 0.0293 20 C 2.0060 -3.0762 1.6897 C.2 1 UNL1 -0.1375 21 C 3.0820 -2.2670 -1.2016 C.ar 1 UNL1 -0.1077 22 C 3.1033 2.5435 -0.3592 C.2 1 UNL1 0.6336 23 C 4.1362 0.2115 -2.0613 C.ar 1 UNL1 -0.2129 24 C 4.0082 -2.2089 -2.2484 C.ar 1 UNL1 -0.2043 25 C -1.7108 3.2169 -0.9143 C.3 1 UNL1 -0.4623 26 C -3.9482 1.0911 0.1890 C.ar 1 UNL1 0.5912 27 C 4.5242 -0.9859 -2.6676 C.ar 1 UNL1 -0.1026 28 C 3.0122 -3.9484 1.6707 C.2 1 UNL1 -0.3234 29 C 2.5667 3.5423 0.6129 C.3 1 UNL1 -0.5198 30 C -3.8318 -1.2431 -0.6329 C.ar 1 UNL1 0.2338 31 C -4.6053 -0.1585 -0.1765 C.ar 1 UNL1 -0.2507 32 C -4.4607 -2.4491 -1.0041 C.ar 1 UNL1 -0.1916 33 C -5.9995 -0.2787 -0.0854 C.ar 1 UNL1 -0.0453 34 C -5.8364 -2.5474 -0.9095 C.ar 1 UNL1 -0.0788 35 C -6.6084 -1.4666 -0.4494 C.ar 1 UNL1 -0.2006 36 H 1.8457 1.0674 1.7205 H 1 UNL1 0.1755 37 H -0.3178 -1.7068 0.8684 H 1 UNL1 0.1711 38 H 0.3321 -2.0899 -0.7188 H 1 UNL1 0.1808 39 H -0.0729 0.1146 -1.6160 H 1 UNL1 0.1874 40 H 3.9221 -1.6547 3.1168 H 1 UNL1 0.1541 41 H 4.2782 -1.4196 1.3992 H 1 UNL1 0.1616 42 H 3.6617 -0.0809 2.3623 H 1 UNL1 0.1487 43 H 0.1621 -1.3313 2.7985 H 1 UNL1 0.1496 44 H 1.3444 -0.1204 3.2997 H 1 UNL1 0.1529 45 H 1.4548 -1.7636 3.9185 H 1 UNL1 0.1558 46 H -2.3896 2.9117 1.1445 H 1 UNL1 0.2082 47 H 0.9724 -3.4167 1.5946 H 1 UNL1 0.1448 48 H 2.6776 -3.2245 -0.8770 H 1 UNL1 0.1588 49 H 4.5447 1.1633 -2.4041 H 1 UNL1 0.1986 50 H 4.3239 -3.1272 -2.7363 H 1 UNL1 0.1518 51 H -2.7096 3.4740 -1.2979 H 1 UNL1 0.1754 52 H -1.1959 4.1636 -0.6988 H 1 UNL1 0.1706 53 H -1.1644 2.7163 -1.7235 H 1 UNL1 0.1640 54 H 5.2433 -0.9544 -3.4864 H 1 UNL1 0.1524 55 H 2.8684 -5.0127 1.5640 H 1 UNL1 0.1417 56 H 4.0544 -3.6840 1.7587 H 1 UNL1 0.1511 57 H 3.2336 4.4187 0.6627 H 1 UNL1 0.1853 58 H 2.4470 3.1583 1.6361 H 1 UNL1 0.1885 59 H 1.5773 3.9132 0.2986 H 1 UNL1 0.1927 60 H -3.8481 -3.2779 -1.3582 H 1 UNL1 0.1795 61 H -6.5858 0.5721 0.2740 H 1 UNL1 0.1758 62 H -6.3362 -3.4750 -1.1935 H 1 UNL1 0.1538 63 H -7.6898 -1.5720 -0.3816 H 1 UNL1 0.1626 @BOND 1 54 27 1 2 50 24 1 3 27 24 ar 4 27 23 ar 5 49 23 1 6 24 21 ar 7 23 14 ar 8 53 25 1 9 39 11 1 10 60 32 1 11 51 25 1 12 2 22 2 13 21 48 1 14 21 13 ar 15 62 34 1 16 14 13 ar 17 14 5 1 18 32 34 ar 19 32 30 ar 20 25 52 1 21 25 19 1 22 34 35 ar 23 7 30 ar 24 7 15 ar 25 38 10 1 26 30 31 ar 27 13 8 1 28 11 15 1 29 11 10 1 30 11 4 1 31 35 63 1 32 35 33 ar 33 15 6 ar 34 22 5 am 35 22 29 1 36 5 9 1 37 31 33 ar 38 31 26 ar 39 33 61 1 40 10 8 1 41 10 37 1 42 6 26 ar 43 6 19 1 44 26 3 2 45 4 9 1 46 4 16 am 47 59 29 1 48 19 16 1 49 19 46 1 50 8 9 1 51 8 12 1 52 29 57 1 53 29 58 1 54 9 36 1 55 16 1 2 56 41 17 1 57 55 28 1 58 47 20 1 59 28 20 2 60 28 56 1 61 20 12 1 62 12 17 1 63 12 18 1 64 17 42 1 65 17 40 1 66 43 18 1 67 18 44 1 68 18 45 1