@MOLECULE 91617708 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 -8.6055 -6.9911 -4.3137 O.2 1 noname -0.2878 2 O2 -5.0109 -8.6252 -1.5197 O.2 1 noname -0.2878 3 O3 -5.8402 -1.7885 8.6065 O.3 1 noname -0.2317 4 O4 -8.4098 -1.1802 9.5527 O.3 1 noname -0.2655 5 N1 -6.9348 -7.8988 -2.8112 N.3 1 noname 0.0813 6 N2 -8.5760 -4.3487 2.0941 N.3 1 noname -0.3007 7 N3 -7.7153 -3.9020 4.7667 N.3 1 noname -0.0604 8 N4 -6.8028 -2.8372 6.7190 N.2 1 noname -0.1980 9 N5 -9.1374 -3.0535 6.4912 N.2 1 noname -0.2393 10 C1 -5.1166 -7.8790 -5.1376 C.3 1 noname -0.0132 11 C2 -5.3034 -8.6846 -6.4331 C.3 1 noname -0.0466 12 C3 -3.7730 -7.1697 -5.3653 C.3 1 noname -0.0466 13 C4 -4.6107 -7.9088 -7.5615 C.3 1 noname -0.0527 14 C5 -3.5043 -7.0998 -6.8778 C.3 1 noname -0.0527 15 C6 -4.9331 -8.9143 -3.9775 C.3 1 noname 0.0280 16 C7 -6.2404 -6.7896 -4.9854 C.3 1 noname 0.0280 17 C8 -5.5704 -8.4899 -2.6293 C.2 1 noname 0.0842 18 C9 -7.4019 -7.2075 -4.0550 C.2 1 noname 0.0842 19 C10 -7.6584 -7.5300 -1.5883 C.3 1 noname 0.0136 20 C11 -7.2459 -6.1929 -0.9602 C.3 1 noname -0.0382 21 C12 -8.3152 -5.8646 0.0634 C.3 1 noname -0.0391 22 C13 -7.7468 -4.7502 0.9408 C.3 1 noname -0.0016 23 C14 -7.9811 -3.0434 2.5339 C.3 1 noname 0.0116 24 C15 -8.7085 -5.4929 3.0889 C.3 1 noname 0.0116 25 C16 -8.3079 -5.1999 4.5530 C.3 1 noname 0.0188 26 C17 -7.0141 -3.1943 3.7447 C.3 1 noname 0.0188 27 C18 -7.8778 -3.2755 5.9801 C.2 1 noname 0.0759 28 C19 -6.9354 -2.1697 7.9153 C.2 1 noname 0.0938 29 C20 -9.3212 -2.3751 7.6702 C.2 1 noname 0.0463 30 C21 -8.2300 -1.8857 8.4159 C.2 1 noname 0.0506 31 C22 -5.4606 -2.8241 9.5007 C.3 1 noname 0.0441 32 H1 -6.3668 -8.7755 -6.6542 H 1 noname 0.0272 33 H2 -4.8006 -9.6447 -6.3167 H 1 noname 0.0272 34 H3 -3.8216 -6.1599 -4.9579 H 1 noname 0.0272 35 H4 -2.9899 -7.7770 -4.9114 H 1 noname 0.0272 36 H5 -3.5556 -6.0624 -7.2084 H 1 noname 0.0267 37 H6 -2.5140 -7.5118 -7.0716 H 1 noname 0.0267 38 H7 -5.3244 -7.2282 -8.0258 H 1 noname 0.0267 39 H8 -4.2279 -8.5624 -8.3453 H 1 noname 0.0267 40 H9 -5.3388 -9.8786 -4.2836 H 1 noname 0.0367 41 H10 -3.8796 -9.1491 -3.8258 H 1 noname 0.0367 42 H11 -6.6359 -6.5357 -5.9688 H 1 noname 0.0367 43 H12 -5.7434 -5.9528 -4.4945 H 1 noname 0.0367 44 H13 -8.7298 -7.5221 -1.7886 H 1 noname 0.0440 45 H14 -7.4406 -8.2652 -0.8136 H 1 noname 0.0440 46 H15 -7.2292 -5.4202 -1.7288 H 1 noname 0.0280 47 H16 -6.2486 -6.2300 -0.5217 H 1 noname 0.0280 48 H17 -9.2087 -5.5052 -0.4471 H 1 noname 0.0280 49 H18 -8.5552 -6.7174 0.6985 H 1 noname 0.0280 50 H19 -7.5331 -3.8764 0.3253 H 1 noname 0.0430 51 H20 -6.8154 -5.1225 1.3675 H 1 noname 0.0430 52 H21 -8.7802 -2.3483 2.7916 H 1 noname 0.0444 53 H22 -7.4305 -2.5898 1.7098 H 1 noname 0.0444 54 H23 -9.7264 -5.8820 3.0617 H 1 noname 0.0444 55 H24 -8.0866 -6.2944 2.6904 H 1 noname 0.0444 56 H25 -6.7354 -2.2067 4.1124 H 1 noname 0.0449 57 H26 -6.1829 -3.8112 3.4032 H 1 noname 0.0449 58 H27 -9.1797 -5.3119 5.1976 H 1 noname 0.0449 59 H28 -7.6047 -5.9720 4.8654 H 1 noname 0.0449 60 H29 -10.2690 -2.2217 8.0145 H 1 noname 0.0870 61 H30 -9.3688 -1.0891 9.7324 H 1 noname 0.2184 62 H31 -4.5764 -2.5163 10.0588 H 1 noname 0.0535 63 H32 -6.2774 -3.0224 10.1947 H 1 noname 0.0535 64 H33 -5.2367 -3.7286 8.9352 H 1 noname 0.0535 @BOND 1 1 18 2 2 2 17 2 3 3 28 1 4 3 31 1 5 4 30 1 6 4 61 1 7 5 17 1 8 5 18 1 9 5 19 1 10 6 22 1 11 6 23 1 12 6 24 1 13 7 25 1 14 7 26 1 15 7 27 1 16 8 27 1 17 8 28 2 18 9 27 2 19 9 29 1 20 10 11 1 21 10 12 1 22 10 15 1 23 10 16 1 24 11 13 1 25 11 32 1 26 11 33 1 27 12 14 1 28 12 34 1 29 12 35 1 30 13 14 1 31 13 38 1 32 13 39 1 33 14 36 1 34 14 37 1 35 15 17 1 36 15 40 1 37 15 41 1 38 16 18 1 39 16 42 1 40 16 43 1 41 19 20 1 42 19 44 1 43 19 45 1 44 20 21 1 45 20 46 1 46 20 47 1 47 21 22 1 48 21 48 1 49 21 49 1 50 22 50 1 51 22 51 1 52 23 26 1 53 23 52 1 54 23 53 1 55 24 25 1 56 24 54 1 57 24 55 1 58 25 58 1 59 25 59 1 60 26 56 1 61 26 57 1 62 28 30 1 63 29 30 2 64 29 60 1 65 31 62 1 66 31 63 1 67 31 64 1 @SUBSTRUCTURE 1 noname 1