@MOLECULE DB00905 67 68 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8325 -2.2808 -5.4991 O.2 1 noname -0.2969 2 C1 -3.0676 -2.3352 -6.7256 C.2 1 noname 0.0371 3 N1 -2.7446 -1.3027 -7.5162 N.3 1 noname -0.0807 4 C2 -3.6943 -3.5238 -7.2967 C.3 1 noname 0.0215 5 C3 -2.7489 0.0092 -6.9995 C.3 1 noname -0.0002 6 C4 -5.0188 -3.1350 -7.9565 C.3 1 noname -0.0415 7 C5 -3.7477 0.8629 -7.7835 C.3 1 noname -0.0522 8 C6 -5.6755 -4.3806 -8.5550 C.3 1 noname -0.0346 9 C7 -6.9134 -4.0171 -9.1716 C.2 1 noname -0.0883 10 C8 -8.0517 -4.5596 -8.7484 C.2 1 noname -0.0882 11 C9 -8.0375 -5.5063 -7.6768 C.3 1 noname -0.0291 12 C10 -9.4661 -5.9720 -7.3887 C.3 1 noname -0.0029 13 C11 -9.4510 -6.9796 -6.2482 C.3 1 noname 0.0086 14 C12 -9.9588 -6.8225 -8.5344 C.3 1 noname 0.0604 15 C13 -9.1996 -6.3671 -4.9783 C.2 1 noname -0.0729 16 C14 -10.8213 -7.6219 -6.3859 C.3 1 noname 0.0632 17 O2 -8.8812 -7.5882 -9.0529 O.3 1 noname -0.3926 18 C15 -10.9910 -7.7573 -7.9035 C.3 1 noname 0.0001 19 C16 -8.0328 -5.7644 -4.7971 C.2 1 noname -0.0668 20 O3 -10.8004 -8.9129 -5.7949 O.3 1 noname -0.3923 21 C17 -7.7285 -5.1131 -3.5728 C.3 1 noname 0.0725 22 O4 -6.5538 -5.7118 -3.0478 O.3 1 noname -0.3889 23 C18 -7.5076 -3.6314 -3.8541 C.3 1 noname -0.0193 24 C19 -7.2044 -2.8991 -2.5293 C.3 1 noname 0.0070 25 C20 -6.9675 -1.4867 -2.7568 C.2 1 noname -0.0578 26 C21 -5.6327 -1.0239 -3.0481 C.2 1 noname -0.0650 27 C22 -8.0875 -0.5834 -2.6811 C.2 1 noname -0.0650 28 C23 -5.4215 0.3685 -3.2878 C.2 1 noname -0.0634 29 C24 -7.8722 0.8073 -2.9216 C.2 1 noname -0.0634 30 C25 -6.5473 1.2408 -3.2198 C.2 1 noname -0.0694 31 H1 -2.5044 -1.5076 -8.4756 H 1 noname 0.1309 32 H2 -3.0230 -3.8678 -8.0836 H 1 noname 0.0361 33 H3 -3.9251 -4.1753 -6.4539 H 1 noname 0.0361 34 H4 -3.1122 -0.0850 -5.9761 H 1 noname 0.0430 35 H5 -1.7481 0.3972 -7.1890 H 1 noname 0.0430 36 H6 -5.6759 -2.7845 -7.1605 H 1 noname 0.0274 37 H7 -4.7738 -2.4770 -8.7903 H 1 noname 0.0274 38 H8 -4.3851 1.4078 -7.0871 H 1 noname 0.0243 39 H9 -3.2064 1.5711 -8.4109 H 1 noname 0.0243 40 H10 -4.3629 0.2181 -8.4109 H 1 noname 0.0243 41 H11 -5.0393 -4.7394 -9.3640 H 1 noname 0.0310 42 H12 -5.9413 -5.0469 -7.7343 H 1 noname 0.0310 43 H13 -6.9921 -3.3030 -9.9913 H 1 noname 0.0572 44 H14 -8.9601 -4.2410 -9.2596 H 1 noname 0.0572 45 H15 -7.4743 -6.3621 -8.0492 H 1 noname 0.0313 46 H16 -7.6814 -4.9571 -6.8052 H 1 noname 0.0313 47 H17 -10.0719 -5.0853 -7.2020 H 1 noname 0.0339 48 H18 -8.6256 -7.6914 -6.2422 H 1 noname 0.0376 49 H19 -10.3228 -6.2472 -9.3857 H 1 noname 0.0604 50 H20 -9.9010 -6.3595 -4.1440 H 1 noname 0.0577 51 H21 -11.6272 -7.1045 -5.8653 H 1 noname 0.0607 52 H22 -8.3689 -7.9522 -8.3272 H 1 noname 0.2104 53 H23 -11.9785 -7.3726 -8.1586 H 1 noname 0.0319 54 H24 -10.7166 -8.7768 -8.1744 H 1 noname 0.0319 55 H25 -7.3386 -5.8036 -5.6366 H 1 noname 0.0599 56 H26 -10.8018 -8.8272 -4.8387 H 1 noname 0.2104 57 H27 -8.5293 -5.2832 -2.8532 H 1 noname 0.0645 58 H28 -6.5873 -5.6947 -2.0886 H 1 noname 0.2108 59 H29 -6.6108 -3.5618 -4.4697 H 1 noname 0.0299 60 H30 -8.4551 -3.2405 -4.2252 H 1 noname 0.0299 61 H31 -8.1038 -2.9446 -1.9154 H 1 noname 0.0317 62 H32 -6.2622 -3.2906 -2.1457 H 1 noname 0.0317 63 H33 -4.7934 -1.7183 -3.0865 H 1 noname 0.0625 64 H34 -9.0870 -0.9483 -2.4443 H 1 noname 0.0625 65 H35 -4.4282 0.7549 -3.5165 H 1 noname 0.0622 66 H36 -8.6970 1.5186 -2.8787 H 1 noname 0.0622 67 H37 -6.3854 2.3024 -3.4069 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 8 9 1 9 9 10 2 10 10 11 1 11 12 11 1 12 12 13 1 13 12 14 1 14 13 15 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 2 19 16 20 1 20 16 18 1 21 19 21 1 22 21 22 1 23 21 23 1 24 23 24 1 25 24 25 1 26 25 26 2 27 25 27 1 28 26 28 1 29 27 29 2 30 28 30 2 31 29 30 1 32 3 31 1 33 4 32 1 34 4 33 1 35 5 34 1 36 5 35 1 37 6 36 1 38 6 37 1 39 7 38 1 40 7 39 1 41 7 40 1 42 8 41 1 43 8 42 1 44 9 43 1 45 10 44 1 46 11 45 1 47 11 46 1 48 12 47 1 49 13 48 1 50 14 49 1 51 15 50 1 52 16 51 1 53 17 52 1 54 18 53 1 55 18 54 1 56 19 55 1 57 20 56 1 58 21 57 1 59 22 58 1 60 23 59 1 61 23 60 1 62 24 61 1 63 24 62 1 64 26 63 1 65 27 64 1 66 28 65 1 67 29 66 1 68 30 67 1 @SUBSTRUCTURE 1 noname 1