@MOLECULE (20S)-20-ethyl-20-hydroxy-BLAHe-15,18,19-trione 43 47 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.8373 0.9432 -0.6438 O.3 1 UNL11111111 -0.3688 2 O -3.1124 -2.1991 -0.6918 O.3 1 UNL11111111 -0.5247 3 O -1.5265 3.3804 0.1982 O.2 1 UNL11111111 -0.4942 4 O -5.5187 -1.0367 -1.2731 O.2 1 UNL11111111 -0.4446 5 O 6.3228 1.2017 0.1034 O.2 1 UNL11111111 -0.4891 6 N -0.1619 1.5868 0.1018 N.am 1 UNL11111111 -0.3956 7 N 2.1783 -1.1635 -0.1046 N.4 1 UNL11111111 -0.3489 8 C -3.4963 -1.0577 0.0340 C.3 1 UNL11111111 0.1781 9 C -2.3073 -0.1343 0.0227 C.2 1 UNL11111111 0.0958 10 C 0.0470 0.2163 0.0068 C.2 1 UNL11111111 0.1836 11 C 1.1188 2.3440 0.1400 C.3 1 UNL11111111 -0.0433 12 C -2.5326 1.2105 0.0831 C.2 1 UNL11111111 -0.2642 13 C 1.5096 0.0144 -0.0193 C.3 1 UNL11111111 0.1591 14 C 2.1464 1.2493 0.0661 C.3 1 UNL11111111 -0.1997 15 C -0.9923 -0.6697 -0.0311 C.2 1 UNL11111111 -0.2806 16 C -1.4457 2.1742 0.1283 C.2 1 UNL11111111 0.5861 17 C -3.8640 -1.4401 1.4791 C.3 1 UNL11111111 -0.2883 18 C -3.9187 1.7460 0.0930 C.3 1 UNL11111111 -0.0061 19 C -4.6919 -0.4023 -0.6723 C.2 1 UNL11111111 0.5404 20 C 3.5522 1.3104 0.0767 C.3 1 UNL11111111 0.0376 21 C 3.5891 -1.1549 -0.0994 C.3 1 UNL11111111 0.2568 22 C 4.2468 0.1300 -0.0003 C.3 1 UNL11111111 -0.2421 23 C -5.0065 -2.4468 1.5280 C.3 1 UNL11111111 -0.4410 24 C 4.2800 -2.3344 -0.1856 C.3 1 UNL11111111 -0.3981 25 C 5.7317 0.1439 0.0137 C.2 1 UNL11111111 0.4907 26 C 5.7103 -2.3027 -0.1747 C.3 1 UNL11111111 0.0144 27 C 6.4042 -1.1442 -0.0823 C.3 1 UNL11111111 -0.3556 28 H 1.1798 2.9445 1.0766 H 1 UNL11111111 0.1799 29 H 1.1694 3.0563 -0.7161 H 1 UNL11111111 0.1834 30 H -0.8527 -1.7448 -0.1157 H 1 UNL11111111 0.1978 31 H -4.1209 -0.5327 2.0598 H 1 UNL11111111 0.1533 32 H -2.9651 -1.8717 1.9692 H 1 UNL11111111 0.1635 33 H -4.3259 1.8452 1.1205 H 1 UNL11111111 0.1502 34 H -4.0052 2.7286 -0.4294 H 1 UNL11111111 0.1865 35 H 1.6801 -2.0426 -0.1837 H 1 UNL11111111 0.3268 36 H 4.0782 2.2710 0.1456 H 1 UNL11111111 0.1943 37 H -5.9166 -2.0671 1.0431 H 1 UNL11111111 0.1618 38 H -4.7390 -3.3891 1.0332 H 1 UNL11111111 0.1522 39 H -5.2724 -2.6933 2.5639 H 1 UNL11111111 0.1518 40 H -3.9117 -2.6965 -0.9992 H 1 UNL11111111 0.3452 41 H 3.7870 -3.2943 -0.2634 H 1 UNL11111111 0.1660 42 H 6.2300 -3.2620 -0.2451 H 1 UNL11111111 0.1491 43 H 7.4907 -1.1111 -0.0753 H 1 UNL11111111 0.1804 @BOND 1 4 19 2 2 40 2 1 3 29 11 1 4 2 8 1 5 19 1 1 6 19 8 1 7 1 18 1 8 34 18 1 9 41 24 1 10 42 26 1 11 24 26 1 12 24 21 1 13 35 7 1 14 26 27 1 15 30 15 1 16 7 21 1 17 7 13 1 18 21 22 1 19 27 43 1 20 27 25 1 21 15 10 2 22 15 9 1 23 13 10 1 24 13 14 1 25 22 25 1 26 22 20 1 27 10 6 1 28 25 5 2 29 9 8 1 30 9 12 2 31 8 17 1 32 14 20 1 33 14 11 1 34 20 36 1 35 12 18 1 36 12 16 1 37 18 33 1 38 6 16 am 39 6 11 1 40 16 3 2 41 11 28 1 42 38 23 1 43 37 23 1 44 17 23 1 45 17 32 1 46 17 31 1 47 23 39 1