@MOLECULE DB02889 66 68 1 SMALL USER_CHARGES @ATOM 1 O1 0.0140 9.0443 -5.7010 O.3 1 noname -0.3415 2 C1 -1.0913 9.8391 -5.1691 C.3 1 noname 0.1838 3 C2 0.4315 7.8244 -5.0299 C.3 1 noname 0.1128 4 O2 -0.5832 10.8160 -4.2725 O.3 1 noname -0.3656 5 C3 -2.2213 9.0459 -4.4792 C.3 1 noname 0.1332 6 C4 -0.7968 6.9056 -4.7586 C.3 1 noname 0.1179 7 C5 1.4414 7.0804 -5.9059 C.3 1 noname 0.0722 8 O3 -2.0085 9.0427 -3.0753 O.3 1 noname -0.3849 9 C6 -2.1953 7.6054 -5.0033 C.3 1 noname 0.1138 10 O4 -0.6562 6.2920 -3.4606 O.3 1 noname -0.3409 11 O5 2.5732 7.9080 -6.1308 O.3 1 noname -0.3934 12 O6 -2.4899 7.6017 -6.3924 O.3 1 noname -0.3873 13 C7 -1.6299 5.2695 -3.3533 C.3 1 noname 0.1867 14 O7 -1.5159 4.2235 -4.3826 O.3 1 noname -0.3450 15 C8 -1.8611 4.8182 -1.8889 C.3 1 noname 0.1323 16 C9 -0.6856 3.1245 -3.9961 C.3 1 noname 0.0760 17 O8 -0.6565 4.9720 -1.1370 O.3 1 noname -0.3849 18 C10 -2.3026 3.3317 -1.9420 C.3 1 noname 0.1028 19 C11 -1.3072 2.4249 -2.7542 C.3 1 noname 0.0626 20 C12 -0.6159 2.1667 -5.1902 C.3 1 noname -0.0369 21 O9 -3.5971 3.2097 -2.5229 O.3 1 noname -0.3884 22 N1 -0.2194 1.9446 -1.8800 N.3 1 noname -0.3004 23 C13 -0.7411 1.1050 -0.7755 C.3 1 noname 0.0549 24 C14 -1.4436 -0.0729 -1.2958 C.2 1 noname -0.0450 25 C15 0.3907 0.7238 0.2124 C.3 1 noname 0.1017 26 C16 -0.9037 -1.2946 -1.3719 C.2 1 noname -0.0320 27 O10 1.1696 1.8635 0.5613 O.3 1 noname -0.3882 28 C17 1.2720 -0.4145 -0.3697 C.3 1 noname 0.1116 29 C18 0.4448 -1.6216 -0.9179 C.3 1 noname 0.1059 30 C19 -1.6962 -2.3447 -1.9323 C.3 1 noname 0.0669 31 O11 2.1452 -0.8881 0.6444 O.3 1 noname -0.3872 32 O12 1.1505 -2.1982 -2.0053 O.3 1 noname -0.3857 33 O13 -2.4378 -2.9798 -0.9013 O.3 1 noname -0.3918 34 H1 -1.4931 10.3472 -6.0457 H 1 noname 0.0949 35 H2 0.8957 8.1480 -4.0983 H 1 noname 0.0657 36 H3 -0.7324 10.5291 -3.3685 H 1 noname 0.2134 37 H4 -3.1982 9.5101 -4.6149 H 1 noname 0.0682 38 H5 -0.7713 6.0455 -5.4277 H 1 noname 0.0661 39 H6 1.8137 6.2260 -5.3407 H 1 noname 0.0591 40 H7 0.9913 6.9305 -6.8872 H 1 noname 0.0591 41 H8 -1.9609 8.1369 -2.7609 H 1 noname 0.2108 42 H9 -3.0081 7.0497 -4.5356 H 1 noname 0.0658 43 H10 2.9439 8.1791 -5.2877 H 1 noname 0.2101 44 H11 -2.5557 6.6958 -6.7031 H 1 noname 0.2106 45 H12 -2.5340 5.7706 -3.6993 H 1 noname 0.0951 46 H13 -2.5679 5.4447 -1.3447 H 1 noname 0.0682 47 H14 0.2999 3.5227 -3.7546 H 1 noname 0.0618 48 H15 -0.8592 4.9461 -0.1990 H 1 noname 0.2108 49 H16 -2.4115 2.9810 -0.9158 H 1 noname 0.0647 50 H17 -1.8610 1.5516 -3.0990 H 1 noname 0.0520 51 H18 -0.6368 1.1374 -4.8321 H 1 noname 0.0257 52 H19 -1.4691 2.3407 -5.8458 H 1 noname 0.0257 53 H20 0.3078 2.3407 -5.7421 H 1 noname 0.0257 54 H21 -4.2555 3.1477 -1.8270 H 1 noname 0.2106 55 H22 0.7568 2.1626 -2.0197 H 1 noname 0.1233 56 H23 -1.5078 1.6850 -0.2619 H 1 noname 0.0538 57 H24 -2.4694 -0.0367 -1.6627 H 1 noname 0.0594 58 H25 -0.0253 0.4226 1.1739 H 1 noname 0.0648 59 H26 1.2196 1.9366 1.5172 H 1 noname 0.2106 60 H27 1.9017 -0.0055 -1.1599 H 1 noname 0.0659 61 H28 0.3004 -2.3716 -0.1402 H 1 noname 0.0677 62 H29 -2.4224 -1.8743 -2.5953 H 1 noname 0.0612 63 H30 -1.0037 -3.0900 -2.3236 H 1 noname 0.0612 64 H31 2.1450 -1.8481 0.6442 H 1 noname 0.2107 65 H32 1.1094 -3.1552 -1.9421 H 1 noname 0.2110 66 H33 -2.3686 -3.9325 -0.9976 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 9 1 11 7 11 1 12 9 12 1 13 13 10 1 14 13 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 18 21 1 22 18 19 1 23 19 22 1 24 23 22 1 25 23 24 1 26 23 25 1 27 24 26 2 28 25 27 1 29 25 28 1 30 26 29 1 31 26 30 1 32 28 31 1 33 28 29 1 34 29 32 1 35 30 33 1 36 2 34 1 37 3 35 1 38 4 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 7 40 1 43 8 41 1 44 9 42 1 45 11 43 1 46 12 44 1 47 13 45 1 48 15 46 1 49 16 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 20 52 1 55 20 53 1 56 21 54 1 57 22 55 1 58 23 56 1 59 24 57 1 60 25 58 1 61 27 59 1 62 28 60 1 63 29 61 1 64 30 62 1 65 30 63 1 66 31 64 1 67 32 65 1 68 33 66 1 @SUBSTRUCTURE 1 noname 1