@MOLECULE DB00997 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 0.9291 -6.8102 -4.6083 O.2 1 noname -0.2889 2 C1 0.7190 -5.7774 -5.2794 C.2 1 noname 0.0991 3 C2 -0.0244 -4.7354 -4.6620 C.2 1 noname 0.0569 4 C3 1.4195 -5.5655 -6.4922 C.2 1 noname 0.0473 5 C4 -1.0006 -5.0511 -3.6892 C.2 1 noname 0.0471 6 C5 0.2766 -3.3764 -4.9641 C.2 1 noname 0.0561 7 C6 1.9357 -6.6372 -7.3211 C.2 1 noname 0.0490 8 C7 1.6736 -4.1886 -6.8408 C.2 1 noname 0.0295 9 O2 -1.3900 -6.3496 -3.5119 O.3 1 noname -0.2766 10 C8 -1.4783 -4.0648 -2.8124 C.2 1 noname 0.0266 11 C9 1.1773 -3.1086 -6.0417 C.2 1 noname 0.0913 12 C10 -0.3139 -2.3530 -4.1422 C.2 1 noname 0.0415 13 O3 1.9651 -7.9991 -7.2280 O.3 1 noname -0.2689 14 C11 2.6910 -6.3002 -8.4762 C.2 1 noname -0.0019 15 C12 2.4629 -3.9374 -7.9898 C.2 1 noname -0.0194 16 C13 -1.1763 -2.6863 -3.0722 C.2 1 noname 0.0242 17 C14 -2.1218 -4.5047 -1.5216 C.3 1 noname 0.0918 18 O4 1.5362 -1.9274 -6.2911 O.2 1 noname -0.2913 19 O5 -0.0024 -1.0392 -4.3700 O.3 1 noname -0.2779 20 C15 1.0164 -8.8112 -6.5290 C.3 1 noname 0.0423 21 C16 2.9747 -4.9582 -8.8100 C.2 1 noname -0.0226 22 C17 -1.8103 -1.6568 -2.1962 C.3 1 noname 0.0116 23 O6 -1.3178 -4.1957 -0.3487 O.3 1 noname -0.3443 24 C18 -3.4184 -3.6930 -1.4506 C.3 1 noname 0.0144 25 C19 -3.2006 -2.1528 -1.6456 C.3 1 noname 0.1321 26 C20 -0.0073 -4.8053 -0.2537 C.3 1 noname 0.1602 27 O7 -3.2376 -1.7082 -0.2925 O.3 1 noname -0.3814 28 C21 -4.3105 -1.6047 -2.4691 C.2 1 noname 0.1741 29 O8 0.4552 -4.6301 1.1358 O.3 1 noname -0.3468 30 C22 1.0094 -4.2353 -1.3057 C.3 1 noname 0.0162 31 O9 -5.1573 -0.8691 -1.9201 O.2 1 noname -0.2781 32 C23 -4.5232 -1.8676 -3.9201 C.3 1 noname 0.1047 33 C24 1.8957 -4.5071 1.4193 C.3 1 noname 0.0853 34 C25 1.6731 -2.9877 -0.7082 C.3 1 noname 0.0377 35 O10 -3.8395 -0.8853 -4.6843 O.3 1 noname -0.3883 36 C26 2.5908 -3.4364 0.4701 C.3 1 noname 0.0953 37 C27 2.5294 -5.9244 1.4204 C.3 1 noname -0.0359 38 N1 2.3659 -2.2388 -1.7615 N.3 1 noname -0.3252 39 O11 3.8438 -3.8467 -0.0917 O.3 1 noname -0.3887 40 H1 -1.4474 -6.5411 -2.5729 H 1 noname 0.2182 41 H2 3.0633 -7.0935 -9.1245 H 1 noname 0.0650 42 H3 2.6881 -2.9049 -8.2568 H 1 noname 0.0630 43 H4 -2.2267 -5.5892 -1.4889 H 1 noname 0.0658 44 H5 0.1051 -0.5857 -3.5308 H 1 noname 0.2182 45 H6 1.1569 -8.6909 -5.4548 H 1 noname 0.0535 46 H7 0.0062 -8.5045 -6.7998 H 1 noname 0.0535 47 H8 1.1636 -9.8567 -6.7998 H 1 noname 0.0535 48 H9 3.5778 -4.7147 -9.6847 H 1 noname 0.0623 49 H10 -1.1413 -1.5513 -1.3421 H 1 noname 0.0351 50 H11 -2.0038 -0.8030 -2.8456 H 1 noname 0.0351 51 H12 -4.0181 -4.0280 -2.2969 H 1 noname 0.0331 52 H13 -3.7889 -3.8247 -0.4340 H 1 noname 0.0331 53 H14 -0.1400 -5.8702 -0.4444 H 1 noname 0.0922 54 H15 -3.2536 -2.4683 0.2937 H 1 noname 0.2114 55 H16 1.7975 -4.9774 -1.4328 H 1 noname 0.0335 56 H17 0.4329 -3.8995 -2.1677 H 1 noname 0.0335 57 H18 -4.0442 -2.8177 -4.1565 H 1 noname 0.0647 58 H19 -5.5835 -1.7250 -4.1289 H 1 noname 0.0647 59 H20 1.9879 -4.1201 2.4341 H 1 noname 0.0629 60 H21 0.9465 -2.2605 -0.3456 H 1 noname 0.0492 61 H22 -3.4072 -0.2641 -4.0936 H 1 noname 0.2106 62 H23 2.8814 -2.6024 1.1090 H 1 noname 0.0644 63 H24 2.6775 -6.2554 2.4483 H 1 noname 0.0258 64 H25 1.8654 -6.6197 0.9068 H 1 noname 0.0258 65 H26 3.4904 -5.8931 0.9068 H 1 noname 0.0258 66 H27 1.8737 -1.9809 -2.6049 H 1 noname 0.1187 67 H28 3.3353 -1.9809 -1.6435 H 1 noname 0.1187 68 H29 4.4607 -4.0487 0.6156 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 14 1 14 8 15 2 15 8 11 1 16 10 16 2 17 10 17 1 18 11 18 2 19 12 19 1 20 12 16 1 21 13 20 1 22 14 21 2 23 15 21 1 24 16 22 1 25 17 23 1 26 17 24 1 27 22 25 1 28 26 23 1 29 24 25 1 30 25 27 1 31 25 28 1 32 26 29 1 33 26 30 1 34 28 31 2 35 28 32 1 36 29 33 1 37 30 34 1 38 32 35 1 39 33 36 1 40 33 37 1 41 34 38 1 42 34 36 1 43 36 39 1 44 9 40 1 45 14 41 1 46 15 42 1 47 17 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 24 51 1 56 24 52 1 57 26 53 1 58 27 54 1 59 30 55 1 60 30 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 34 60 1 65 35 61 1 66 36 62 1 67 37 63 1 68 37 64 1 69 37 65 1 70 38 66 1 71 38 67 1 72 39 68 1 @SUBSTRUCTURE 1 noname 1