@MOLECULE DB06589 54 57 1 SMALL USER_CHARGES @ATOM 1 S1 -11.7218 -1.5102 -5.3514 S 1 noname -0.1226 2 O1 -10.4794 -2.4313 -5.7204 O.2 1 noname -0.1995 3 O2 -11.9804 -1.5722 -3.7838 O.2 1 noname -0.1995 4 N1 -11.3872 0.1241 -5.8172 N.3 1 noname -0.0105 5 C1 -13.1262 -2.0729 -6.1902 C.2 1 noname 0.0094 6 C2 -14.0222 -1.1607 -6.7353 C.2 1 noname -0.0055 7 C3 -13.3587 -3.4373 -6.3191 C.2 1 noname 0.0145 8 C4 -15.1507 -1.6129 -7.4093 C.2 1 noname -0.0438 9 C5 -13.7781 0.2723 -6.6000 C.3 1 noname 0.0107 10 C6 -14.4872 -3.8894 -6.9931 C.2 1 noname -0.0162 11 C7 -15.3832 -2.9772 -7.5382 C.2 1 noname -0.0265 12 N2 -14.7113 -5.2047 -7.1173 N.3 1 noname 0.0310 13 C8 -15.8483 -5.4017 -7.7984 C.2 1 noname 0.0847 14 N3 -17.0590 -5.4997 -7.1657 N.2 1 noname -0.2310 15 N4 -15.8597 -5.5156 -9.1659 N.2 1 noname -0.2565 16 C9 -18.2377 -5.7012 -7.8417 C.2 1 noname 0.0408 17 C10 -16.9936 -5.7169 -9.9123 C.2 1 noname 0.0086 18 N5 -19.4015 -5.7872 -7.1225 N.3 1 noname 0.0108 19 C11 -18.2460 -5.8183 -9.2707 C.2 1 noname -0.0235 20 C12 -20.5946 -5.9905 -7.7322 C.2 1 noname -0.0098 21 C13 -19.2414 -6.7222 -6.0793 C.3 1 noname -0.0019 22 C14 -21.2911 -4.8441 -8.2286 C.2 1 noname 0.0010 23 C15 -20.9542 -7.3364 -8.0784 C.2 1 noname -0.0392 24 C16 -22.3101 -5.1215 -9.1665 C.2 1 noname 0.0075 25 C17 -21.9766 -7.5936 -9.0310 C.2 1 noname -0.0294 26 N6 -23.1295 -4.2886 -9.8163 N.2 1 noname -0.3210 27 C18 -22.6138 -6.4376 -9.5501 C.2 1 noname -0.0226 28 N7 -23.9409 -5.0161 -10.5266 N.3 1 noname -0.0226 29 C19 -23.6895 -6.3399 -10.4159 C.2 1 noname -0.0630 30 C20 -24.9720 -4.4815 -11.3261 C.3 1 noname -0.0369 31 C21 -24.4011 -7.4338 -11.0704 C.3 1 noname 0.0195 32 H1 -10.4328 0.4252 -5.9530 H 1 noname 0.1404 33 H2 -12.1466 0.7760 -5.9530 H 1 noname 0.1404 34 H3 -12.6561 -4.1526 -5.8916 H 1 noname 0.0656 35 H4 -15.8533 -0.8975 -7.8368 H 1 noname 0.0626 36 H5 -13.7333 0.5351 -5.5431 H 1 noname 0.0280 37 H6 -12.8320 0.5265 -7.0779 H 1 noname 0.0280 38 H7 -14.5867 0.8254 -7.0779 H 1 noname 0.0280 39 H8 -16.2681 -3.3318 -8.0667 H 1 noname 0.0639 40 H9 -14.1153 -5.9346 -6.7538 H 1 noname 0.1373 41 H10 -16.9011 -5.7949 -10.9955 H 1 noname 0.0841 42 H11 -19.1606 -5.9769 -9.8421 H 1 noname 0.0672 43 H12 -19.3036 -7.7323 -6.4841 H 1 noname 0.0403 44 H13 -18.2688 -6.5785 -5.6087 H 1 noname 0.0403 45 H14 -20.0282 -6.5785 -5.3387 H 1 noname 0.0403 46 H15 -21.0606 -3.8265 -7.9131 H 1 noname 0.0663 47 H16 -20.4424 -8.1771 -7.6100 H 1 noname 0.0639 48 H17 -22.2514 -8.6020 -9.3403 H 1 noname 0.0630 49 H18 -25.7550 -4.0755 -10.6857 H 1 noname 0.0453 50 H19 -24.5694 -3.6877 -11.9554 H 1 noname 0.0453 51 H20 -25.3887 -5.2679 -11.9554 H 1 noname 0.0453 52 H21 -24.8294 -8.0922 -10.3147 H 1 noname 0.0293 53 H22 -25.1986 -7.0276 -11.6926 H 1 noname 0.0293 54 H23 -23.7066 -7.9983 -11.6926 H 1 noname 0.0293 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 10 12 1 12 10 11 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 18 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 24 27 1 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 1 33 28 29 1 34 29 31 1 35 4 32 1 36 4 33 1 37 7 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 9 38 1 42 11 39 1 43 12 40 1 44 17 41 1 45 19 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 25 48 1 52 30 49 1 53 30 50 1 54 30 51 1 55 31 52 1 56 31 53 1 57 31 54 1 @SUBSTRUCTURE 1 noname 1