@MOLECULE 76972485 70 69 1 SMALL USER_CHARGES @ATOM 1 O1 5.2365 7.5203 -8.0327 O.3 1 noname -0.3610 2 O2 5.0367 7.6261 -10.8830 O.3 1 noname -0.3874 3 O3 6.7807 6.1423 -12.6166 O.3 1 noname -0.3878 4 O4 4.2977 5.0657 -12.0876 O.3 1 noname -0.3934 5 O5 2.3962 10.3354 -7.8135 O.3 1 noname -0.3911 6 O6 4.1325 8.0118 -4.5666 O.2 1 noname -0.2859 7 O7 8.4707 6.9227 -6.8430 O.2 1 noname -0.2986 8 O8 6.9125 10.9119 -6.2187 O.2 1 noname -0.2892 9 O9 7.7103 2.0621 -8.5602 O.2 1 noname -0.2972 10 O10 7.9407 14.2677 -7.3102 O.2 1 noname -0.2924 11 O11 2.4314 13.4758 -2.4068 O.3 1 noname -0.2189 12 O12 3.2288 15.3605 -3.3473 O.2 1 noname -0.2559 13 N1 7.4593 4.4055 -8.8039 N.3 1 noname -0.0724 14 N2 4.3875 9.6652 -5.9469 N.3 1 noname -0.0610 15 N3 5.6676 12.7885 -6.6140 N.3 1 noname -0.0656 16 N4 6.8703 16.0320 -6.5138 N.3 1 noname -0.0852 17 C1 5.7936 6.4246 -8.8461 C.3 1 noname 0.1095 18 C2 6.1211 6.8715 -10.3151 C.3 1 noname 0.1103 19 C3 6.9541 5.6293 -8.1130 C.3 1 noname 0.0985 20 C4 6.5025 5.7011 -11.2996 C.3 1 noname 0.1056 21 C5 4.7327 7.2231 -6.6895 C.3 1 noname 0.1285 22 C6 4.7411 10.5137 -7.0742 C.3 1 noname 0.1135 23 C7 5.4637 4.5612 -11.4534 C.3 1 noname 0.0718 24 C8 4.3883 8.3199 -5.7649 C.2 1 noname 0.0556 25 C9 3.4277 11.2567 -7.5172 C.3 1 noname 0.0755 26 C10 8.0440 6.5511 -7.9350 C.2 1 noname 0.1369 27 C11 3.5611 6.1880 -6.6968 C.3 1 noname -0.0301 28 C12 5.8307 11.4224 -6.6436 C.2 1 noname 0.0506 29 C13 6.2870 13.7052 -5.7356 C.3 1 noname 0.0880 30 C14 5.1466 14.3175 -4.8677 C.3 1 noname -0.0195 31 C15 3.5131 12.0991 -8.8077 C.3 1 noname -0.0369 32 C16 7.8320 3.1916 -8.0386 C.2 1 noname 0.0391 33 C17 4.3239 13.3234 -4.0238 C.3 1 noname 0.0354 34 C18 7.0514 14.6913 -6.5395 C.2 1 noname 0.0413 35 C19 8.3412 3.3154 -6.6759 C.3 1 noname 0.0095 36 C20 3.2862 14.1172 -3.2317 C.2 1 noname 0.1348 37 H1 4.9363 5.7624 -8.9883 H 1 noname 0.0653 38 H2 6.9616 7.5747 -10.2624 H 1 noname 0.0656 39 H3 6.5733 5.2925 -7.1527 H 1 noname 0.0576 40 H4 7.4342 5.2601 -10.9643 H 1 noname 0.0652 41 H5 5.5832 6.8436 -6.1295 H 1 noname 0.0698 42 H6 5.1147 9.9253 -7.9075 H 1 noname 0.0593 43 H7 5.8893 3.7610 -12.0590 H 1 noname 0.0591 44 H8 5.2026 4.1723 -10.4692 H 1 noname 0.0591 45 H9 6.7175 4.1655 -9.4629 H 1 noname 0.1318 46 H10 3.0825 11.8881 -6.6905 H 1 noname 0.0619 47 H11 4.1054 10.1271 -5.1455 H 1 noname 0.1320 48 H12 8.4938 6.9221 -8.7719 H 1 noname 0.1060 49 H13 3.2294 6.0075 -5.6743 H 1 noname 0.0262 50 H14 2.7315 6.5824 -7.2836 H 1 noname 0.0262 51 H15 3.9055 5.2525 -7.1376 H 1 noname 0.0262 52 H16 4.8768 8.4267 -10.3409 H 1 noname 0.2106 53 H17 6.9829 13.2031 -5.0533 H 1 noname 0.0566 54 H18 4.9682 13.1674 -7.1781 H 1 noname 0.1318 55 H19 7.5337 6.7692 -12.5989 H 1 noname 0.2106 56 H20 4.4764 14.8957 -5.5039 H 1 noname 0.0293 57 H21 5.5843 15.0370 -4.1757 H 1 noname 0.0293 58 H22 4.2888 12.8568 -8.6963 H 1 noname 0.0257 59 H23 2.5542 12.5848 -8.9887 H 1 noname 0.0257 60 H24 3.7567 11.4508 -9.6494 H 1 noname 0.0257 61 H25 3.8168 12.6195 -4.6836 H 1 noname 0.0373 62 H26 4.9331 12.7177 -3.3529 H 1 noname 0.0373 63 H27 3.6409 4.3450 -12.1848 H 1 noname 0.2101 64 H28 2.1992 9.7986 -7.0176 H 1 noname 0.2105 65 H29 7.6832 2.7791 -5.9921 H 1 noname 0.0324 66 H30 8.3766 4.3681 -6.3955 H 1 noname 0.0324 67 H31 9.3439 2.8913 -6.6228 H 1 noname 0.0324 68 H32 6.1947 16.4191 -5.9353 H 1 noname 0.1271 69 H33 7.4160 16.6059 -7.0739 H 1 noname 0.1271 70 H34 1.5372 13.8431 -2.2460 H 1 noname 0.2213 @BOND 1 17 1 1 2 21 1 1 3 18 2 1 4 2 52 1 5 20 3 1 6 3 55 1 7 4 23 1 8 4 63 1 9 25 5 1 10 5 64 1 11 6 24 2 12 7 26 2 13 8 28 2 14 9 32 2 15 10 34 2 16 11 36 1 17 11 70 1 18 12 36 2 19 19 13 1 20 13 32 1 21 13 45 1 22 22 14 1 23 14 24 1 24 14 47 1 25 15 28 1 26 29 15 1 27 15 54 1 28 16 34 1 29 16 68 1 30 16 69 1 31 17 18 1 32 17 19 1 33 17 37 1 34 18 20 1 35 18 38 1 36 19 26 1 37 19 39 1 38 20 23 1 39 20 40 1 40 21 24 1 41 21 27 1 42 21 41 1 43 22 25 1 44 22 28 1 45 22 42 1 46 23 43 1 47 23 44 1 48 25 31 1 49 25 46 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 29 30 1 55 29 34 1 56 29 53 1 57 30 33 1 58 30 56 1 59 30 57 1 60 31 58 1 61 31 59 1 62 31 60 1 63 32 35 1 64 33 36 1 65 33 61 1 66 33 62 1 67 35 65 1 68 35 66 1 69 35 67 1 @SUBSTRUCTURE 1 noname 1