@MOLECULE DB01794 69 76 1 SMALL USER_CHARGES @ATOM 1 W1 3.3184 4.1709 -4.9619 W 1 noname 0.2781 2 S1 3.7780 3.5952 -2.5159 S.3 1 noname -0.0887 3 S2 1.1949 2.9195 -5.2832 S.3 1 noname -0.0887 4 S3 2.5947 6.2637 -3.7384 S.3 1 noname -0.0869 5 S4 3.5504 3.6694 -7.4624 S.3 1 noname -0.0869 6 C1 2.1838 4.1167 -2.1058 C.2 1 noname 0.0008 7 C2 0.9274 3.6234 -6.8221 C.2 1 noname 0.0008 8 C3 1.7085 5.2822 -2.6295 C.2 1 noname 0.0023 9 C4 1.8573 3.6891 -7.7994 C.2 1 noname 0.0023 10 C5 1.3959 3.2358 -1.2139 C.3 1 noname 0.0827 11 C6 -0.4264 4.1138 -6.9893 C.3 1 noname 0.0827 12 C7 0.3470 5.7376 -2.3718 C.3 1 noname 0.1130 13 C8 1.4139 3.6678 -9.2093 C.3 1 noname 0.1130 14 N1 1.5890 1.8295 -1.4709 N.3 1 noname -0.1075 15 C9 -0.1258 3.6493 -1.1059 C.3 1 noname 0.1344 16 N2 -0.4322 5.5163 -6.7066 N.3 1 noname -0.1075 17 C10 -0.9897 3.7399 -8.4037 C.3 1 noname 0.1344 18 O1 -0.5370 4.6118 -2.1167 O.3 1 noname -0.3500 19 C11 0.2767 6.8498 -1.2986 C.3 1 noname 0.0739 20 O2 0.0130 3.2712 -9.3573 O.3 1 noname -0.3500 21 C12 1.7455 4.8952 -10.0782 C.3 1 noname 0.0739 22 C13 0.6201 0.8941 -1.6069 C.2 1 noname -0.0033 23 N3 -1.0563 2.5466 -1.1615 N.3 1 noname -0.0923 24 C14 -1.1827 6.4402 -7.3643 C.2 1 noname -0.0033 25 N4 -1.7785 4.7835 -9.0030 N.3 1 noname -0.0923 26 O3 -1.0759 7.2370 -1.1061 O.3 1 noname -0.3093 27 O4 1.1443 6.0512 -9.5136 O.3 1 noname -0.3093 28 C15 -0.7478 1.2442 -1.4438 C.2 1 noname -0.0164 29 C16 0.9127 -0.4297 -2.0034 C.2 1 noname 0.0632 30 C17 -1.8359 6.0952 -8.5780 C.2 1 noname -0.0164 31 C18 -1.3591 7.7528 -6.8771 C.2 1 noname 0.0632 32 P1 -1.1459 8.3441 -0.0379 P 1 noname -0.2980 33 P2 1.4758 7.2786 -10.3825 P 1 noname -0.2980 34 N5 -1.7355 0.3163 -1.6574 N.2 1 noname -0.2209 35 O5 2.0967 -0.8067 -2.1389 O.2 1 noname -0.2816 36 N6 -0.1243 -1.2920 -2.2364 N.3 1 noname 0.0460 37 N7 -2.5575 7.0364 -9.2665 N.2 1 noname -0.2209 38 O6 -0.8297 8.1094 -5.8024 O.2 1 noname -0.2816 39 N8 -2.1197 8.6268 -7.6022 N.3 1 noname 0.0460 40 O7 -2.5175 8.7367 0.1574 O.2 1 noname -0.5247 41 O8 -0.5696 7.8148 1.2885 O.3 1 noname -0.5247 42 O9 -0.3252 9.5607 -0.5050 O.3 1 noname -0.5247 43 O10 0.8661 8.4508 -9.8099 O.2 1 noname -0.5247 44 O11 0.9323 7.0611 -11.8069 O.3 1 noname -0.5247 45 O12 3.0028 7.4700 -10.4393 O.3 1 noname -0.5247 46 C19 -1.4388 -0.9537 -2.0732 C.2 1 noname -0.0811 47 C20 -2.7223 8.3048 -8.7877 C.2 1 noname -0.0811 48 N9 -2.4120 -1.8428 -2.3142 N.3 1 noname -0.1237 49 N10 -3.4519 9.2065 -9.4585 N.3 1 noname -0.1237 50 H1 1.8960 3.3393 -0.2510 H 1 noname 0.0566 51 H2 -1.0575 3.6807 -6.2132 H 1 noname 0.0566 52 H3 -0.0117 6.1505 -3.3146 H 1 noname 0.0685 53 H4 2.0188 2.8444 -9.5891 H 1 noname 0.0685 54 H5 2.5208 1.4520 -1.5678 H 1 noname 0.1292 55 H6 -0.2755 4.1096 -0.1293 H 1 noname 0.0801 56 H7 0.1502 5.8906 -5.9712 H 1 noname 0.1292 57 H8 -1.6762 2.9021 -8.2813 H 1 noname 0.0801 58 H9 0.5921 6.4248 -0.3458 H 1 noname 0.0590 59 H10 0.7756 7.7354 -1.6922 H 1 noname 0.0590 60 H11 2.8196 5.0715 -10.0213 H 1 noname 0.0590 61 H12 1.2653 4.7645 -11.0480 H 1 noname 0.0590 62 H13 -2.0375 2.7049 -0.9821 H 1 noname 0.1324 63 H14 -2.3526 4.5732 -9.8070 H 1 noname 0.1324 64 H15 0.0923 -2.2288 -2.5455 H 1 noname 0.1400 65 H16 -2.2432 9.5623 -7.2421 H 1 noname 0.1400 66 H17 -3.3687 -1.5320 -2.4050 H 1 noname 0.1268 67 H18 -2.1889 -2.8236 -2.4050 H 1 noname 0.1268 68 H19 -3.0469 10.0966 -9.7113 H 1 noname 0.1268 69 H20 -4.4069 8.9962 -9.7113 H 1 noname 0.1268 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 6 8 2 11 7 11 1 12 7 9 2 13 8 12 1 14 9 13 1 15 10 14 1 16 10 15 1 17 11 16 1 18 11 17 1 19 12 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 14 22 1 24 15 23 1 25 15 18 1 26 16 24 1 27 17 25 1 28 17 20 1 29 19 26 1 30 21 27 1 31 22 28 2 32 22 29 1 33 23 28 1 34 24 30 2 35 24 31 1 36 25 30 1 37 26 32 1 38 27 33 1 39 28 34 1 40 29 35 2 41 29 36 1 42 30 37 1 43 31 38 2 44 31 39 1 45 32 40 2 46 32 41 1 47 32 42 1 48 33 43 2 49 33 44 1 50 33 45 1 51 34 46 2 52 36 46 1 53 37 47 2 54 39 47 1 55 46 48 1 56 47 49 1 57 10 50 1 58 11 51 1 59 12 52 1 60 13 53 1 61 14 54 1 62 15 55 1 63 16 56 1 64 17 57 1 65 19 58 1 66 19 59 1 67 21 60 1 68 21 61 1 69 23 62 1 70 25 63 1 71 36 64 1 72 39 65 1 73 48 66 1 74 48 67 1 75 49 68 1 76 49 69 1 @SUBSTRUCTURE 1 noname 1