@MOLECULE DB01421 87 90 1 SMALL USER_CHARGES @ATOM 1 O1 -5.5683 -4.2136 -5.4842 O.3 1 noname -0.3423 2 C1 -5.9782 -5.2191 -6.4673 C.3 1 noname 0.1760 3 C2 -6.0347 -2.8266 -5.6179 C.3 1 noname 0.1123 4 O2 -5.2815 -6.4936 -6.4139 O.3 1 noname -0.3431 5 C3 -5.8982 -4.6721 -7.9166 C.3 1 noname 0.0849 6 C4 -6.9944 -2.5051 -6.8062 C.3 1 noname 0.1102 7 C5 -6.6511 -2.3362 -4.2983 C.3 1 noname 0.0722 8 C6 -5.2204 -7.1875 -5.1519 C.3 1 noname 0.1048 9 N1 -4.4978 -4.4142 -8.2647 N.3 1 noname -0.3212 10 C7 -6.6827 -3.3385 -8.0838 C.3 1 noname 0.1026 11 O3 -6.9499 -1.1243 -7.1587 O.3 1 noname -0.3874 12 O4 -5.6753 -2.3974 -3.2685 O.3 1 noname -0.3934 13 C8 -6.6233 -7.5315 -4.5365 C.3 1 noname 0.1160 14 C9 -4.2012 -8.3725 -5.2575 C.3 1 noname 0.0350 15 O5 -7.9124 -3.6186 -8.7367 O.3 1 noname -0.3884 16 O6 -7.1290 -6.4100 -3.7610 O.3 1 noname -0.3409 17 C10 -6.7888 -8.9176 -3.8419 C.3 1 noname 0.0981 18 N2 -3.3598 -8.3836 -4.0599 N.3 1 noname -0.3253 19 C11 -4.8567 -9.7727 -5.4399 C.3 1 noname -0.0174 20 C12 -6.5057 -6.1372 -2.4694 C.3 1 noname 0.1869 21 O7 -8.1691 -9.2478 -3.8316 O.3 1 noname -0.3886 22 C13 -6.0209 -10.1257 -4.4681 C.3 1 noname 0.0346 23 O8 -7.3646 -5.3453 -1.6512 O.3 1 noname -0.3413 24 C14 -5.2158 -5.2958 -2.3925 C.3 1 noname 0.1338 25 N3 -5.5303 -10.9347 -3.3521 N.3 1 noname -0.3253 26 C15 -6.5518 -5.1076 -0.4817 C.3 1 noname 0.1129 27 O9 -4.0043 -5.8136 -2.9506 O.3 1 noname -0.3849 28 C16 -5.0856 -5.0757 -0.8849 C.3 1 noname 0.1201 29 C17 -6.8392 -3.7602 0.1999 C.3 1 noname 0.0722 30 O10 -4.2774 -6.0698 -0.1973 O.3 1 noname -0.3418 31 O11 -8.1979 -3.7176 0.6102 O.3 1 noname -0.3934 32 C18 -3.6830 -5.6204 1.0393 C.3 1 noname 0.1760 33 O12 -3.1372 -6.8581 1.6095 O.3 1 noname -0.3434 34 C19 -2.6854 -4.4137 0.8893 C.3 1 noname 0.0849 35 C20 -2.0256 -6.7753 2.5452 C.3 1 noname 0.1015 36 N4 -2.9124 -3.7502 -0.3935 N.3 1 noname -0.3212 37 C21 -1.1929 -4.8285 1.0006 C.3 1 noname 0.1026 38 C22 -0.8674 -5.7900 2.1822 C.3 1 noname 0.1091 39 C23 -1.4509 -8.1737 2.7795 C.3 1 noname 0.0217 40 O13 -0.3846 -3.6653 1.1005 O.3 1 noname -0.3884 41 O14 0.3065 -6.5299 1.8807 O.3 1 noname -0.3875 42 N5 -2.4897 -9.0412 3.3324 N.3 1 noname -0.3279 43 H1 -6.9833 -5.4546 -6.1175 H 1 noname 0.0940 44 H2 -5.0880 -2.3360 -5.8441 H 1 noname 0.0657 45 H3 -6.2876 -5.4310 -8.5952 H 1 noname 0.0544 46 H4 -8.0143 -2.6803 -6.4638 H 1 noname 0.0656 47 H5 -6.8900 -1.2784 -4.4082 H 1 noname 0.0591 48 H6 -7.4274 -3.0425 -4.0037 H 1 noname 0.0591 49 H7 -4.8193 -6.4345 -4.4735 H 1 noname 0.0649 50 H8 -3.8569 -5.1855 -8.3846 H 1 noname 0.1189 51 H9 -4.1738 -3.4651 -8.3846 H 1 noname 0.1189 52 H10 -6.0692 -2.7061 -8.7255 H 1 noname 0.0647 53 H11 -6.9328 -0.5907 -6.3609 H 1 noname 0.2106 54 H12 -5.4823 -3.3154 -3.0647 H 1 noname 0.2101 55 H13 -7.3305 -7.6081 -5.3624 H 1 noname 0.0660 56 H14 -3.5591 -8.1982 -6.1208 H 1 noname 0.0491 57 H15 -8.5952 -3.7741 -8.0801 H 1 noname 0.2106 58 H16 -6.4390 -8.7986 -2.8164 H 1 noname 0.0645 59 H17 -2.3538 -8.3875 -4.1496 H 1 noname 0.1187 60 H18 -3.7852 -8.3875 -3.1439 H 1 noname 0.1187 61 H19 -5.3075 -9.7513 -6.4320 H 1 noname 0.0300 62 H20 -4.0677 -10.4903 -5.2151 H 1 noname 0.0300 63 H21 -6.3591 -7.1742 -2.1673 H 1 noname 0.0951 64 H22 -8.4740 -9.3208 -2.9243 H 1 noname 0.2106 65 H23 -6.7139 -10.7132 -5.0702 H 1 noname 0.0491 66 H24 -5.2551 -4.4310 -3.0548 H 1 noname 0.0682 67 H25 -4.5602 -11.2140 -3.3189 H 1 noname 0.1187 68 H26 -6.1617 -11.2140 -2.6149 H 1 noname 0.1187 69 H27 -6.8188 -5.9406 0.1685 H 1 noname 0.0657 70 H28 -3.4088 -6.0682 -2.2420 H 1 noname 0.2108 71 H29 -4.5249 -4.1892 -0.5884 H 1 noname 0.0662 72 H30 -6.2574 -3.7151 1.1205 H 1 noname 0.0591 73 H31 -6.7380 -2.9736 -0.5479 H 1 noname 0.0591 74 H32 -8.2427 -3.7162 1.5691 H 1 noname 0.2101 75 H33 -4.4545 -5.2299 1.7029 H 1 noname 0.0940 76 H34 -2.8901 -3.6814 1.6703 H 1 noname 0.0544 77 H35 -2.5353 -6.3683 3.4185 H 1 noname 0.0646 78 H36 -3.8522 -3.5210 -0.6842 H 1 noname 0.1189 79 H37 -2.1296 -3.5210 -0.9891 H 1 noname 0.1189 80 H38 -0.9077 -5.3188 0.0699 H 1 noname 0.0647 81 H39 -0.6246 -5.1914 3.0602 H 1 noname 0.0656 82 H40 -1.1972 -8.5923 1.8055 H 1 noname 0.0453 83 H41 -0.6869 -8.0900 3.5524 H 1 noname 0.0453 84 H42 -0.2388 -3.4554 2.0258 H 1 noname 0.2106 85 H43 0.7336 -6.7991 2.6973 H 1 noname 0.2106 86 H44 -3.4092 -8.6695 3.5234 H 1 noname 0.1185 87 H45 -2.2879 -10.0122 3.5234 H 1 noname 0.1185 @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 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 20 16 1 21 17 21 1 22 17 22 1 23 19 22 1 24 20 23 1 25 20 24 1 26 22 25 1 27 23 26 1 28 24 27 1 29 24 28 1 30 26 29 1 31 26 28 1 32 28 30 1 33 29 31 1 34 32 30 1 35 32 33 1 36 32 34 1 37 33 35 1 38 34 36 1 39 34 37 1 40 35 38 1 41 35 39 1 42 37 40 1 43 37 38 1 44 38 41 1 45 39 42 1 46 2 43 1 47 3 44 1 48 5 45 1 49 6 46 1 50 7 47 1 51 7 48 1 52 8 49 1 53 9 50 1 54 9 51 1 55 10 52 1 56 11 53 1 57 12 54 1 58 13 55 1 59 14 56 1 60 15 57 1 61 17 58 1 62 18 59 1 63 18 60 1 64 19 61 1 65 19 62 1 66 20 63 1 67 21 64 1 68 22 65 1 69 24 66 1 70 25 67 1 71 25 68 1 72 26 69 1 73 27 70 1 74 28 71 1 75 29 72 1 76 29 73 1 77 31 74 1 78 32 75 1 79 34 76 1 80 35 77 1 81 36 78 1 82 36 79 1 83 37 80 1 84 38 81 1 85 39 82 1 86 39 83 1 87 40 84 1 88 41 85 1 89 42 86 1 90 42 87 1 @SUBSTRUCTURE 1 noname 1