@MOLECULE DB01873 75 76 1 SMALL USER_CHARGES @ATOM 1 S1 -1.0309 0.9325 -1.8756 S.3 1 noname -0.2135 2 C1 -0.1211 1.9105 -3.0339 C.2 1 noname 0.0680 3 C2 -0.4022 1.4362 -0.3038 C.2 1 noname 0.0297 4 N1 0.6121 2.6084 -2.1421 N.2 1 noname -0.2222 5 C3 -0.1532 1.9502 -4.4930 C.3 1 noname 0.0573 6 C4 0.4945 2.4018 -0.7839 C.2 1 noname 0.0409 7 C5 1.2655 3.0786 0.1063 C.2 1 noname -0.0026 8 C6 2.0183 4.0684 -0.3654 C.2 1 noname -0.0319 9 C7 2.8853 4.8735 0.4125 C.3 1 noname 0.0918 10 C8 1.9466 4.3407 -1.7674 C.3 1 noname -0.0409 11 O1 3.7305 5.6315 -0.4333 O.3 1 noname -0.2006 12 C9 2.0686 5.8109 1.2683 C.3 1 noname -0.0037 13 C10 4.9651 4.9293 -0.4125 C.2 1 noname 0.1435 14 C11 2.3990 5.5125 2.6331 C.2 1 noname -0.0807 15 O2 5.3592 4.1397 0.4728 O.2 1 noname -0.2527 16 C12 5.7192 5.3262 -1.6827 C.3 1 noname 0.0607 17 C13 1.9563 6.2011 3.6876 C.2 1 noname -0.0790 18 C14 7.1178 5.9488 -1.4201 C.3 1 noname 0.0754 19 C15 1.0180 7.3083 3.7349 C.3 1 noname -0.0323 20 C16 2.4815 5.7891 4.9523 C.3 1 noname -0.0439 21 O3 7.9106 5.0641 -0.6192 O.3 1 noname -0.3914 22 C17 7.2637 7.4195 -0.9294 C.3 1 noname 0.0501 23 C18 1.6280 8.7108 3.5936 C.3 1 noname -0.0492 24 C19 6.0314 8.3274 -0.7150 C.2 1 noname 0.1423 25 C20 8.2889 8.1485 -1.8003 C.3 1 noname -0.0504 26 C21 7.9406 7.2337 0.4301 C.3 1 noname -0.0504 27 C22 2.1667 9.0176 2.1933 C.3 1 noname -0.0479 28 O4 5.3644 8.8662 -1.6245 O.2 1 noname -0.2946 29 C23 5.7548 8.4643 0.7843 C.3 1 noname 0.0417 30 C24 3.6958 9.0169 2.2523 C.3 1 noname -0.0174 31 C25 4.2370 8.5188 0.9182 C.3 1 noname 0.0661 32 C26 6.2873 7.2306 1.5159 C.3 1 noname -0.0530 33 C27 4.1970 10.4399 2.5067 C.3 1 noname -0.0600 34 O5 3.6905 7.2395 0.6336 O.3 1 noname -0.3920 35 H1 -0.5400 1.1987 0.7511 H 1 noname 0.0762 36 H2 -0.1617 0.9328 -4.8841 H 1 noname 0.0304 37 H3 -1.0506 2.4738 -4.8226 H 1 noname 0.0304 38 H4 0.7289 2.4738 -4.8617 H 1 noname 0.0304 39 H5 1.2797 2.8346 1.1685 H 1 noname 0.0645 40 H6 3.5182 4.2014 0.9920 H 1 noname 0.0661 41 H7 1.9184 3.4011 -2.3191 H 1 noname 0.0277 42 H8 1.0446 4.9144 -1.9804 H 1 noname 0.0277 43 H9 2.8222 4.9144 -2.0713 H 1 noname 0.0277 44 H10 2.4113 6.8285 1.0809 H 1 noname 0.0340 45 H11 1.0160 5.5582 1.1409 H 1 noname 0.0340 46 H12 3.0515 4.6796 2.8949 H 1 noname 0.0576 47 H13 5.8993 4.3938 -2.2178 H 1 noname 0.0399 48 H14 5.1205 6.1120 -2.1433 H 1 noname 0.0399 49 H15 7.5625 5.9841 -2.4146 H 1 noname 0.0615 50 H16 0.3817 7.1581 2.8627 H 1 noname 0.0312 51 H17 0.5912 7.2557 4.7365 H 1 noname 0.0312 52 H18 2.5014 4.7003 5.0002 H 1 noname 0.0276 53 H19 3.4937 6.1764 5.0690 H 1 noname 0.0276 54 H20 1.8498 6.1764 5.7517 H 1 noname 0.0276 55 H21 7.7500 5.2433 0.3102 H 1 noname 0.2104 56 H22 0.8076 9.4101 3.7546 H 1 noname 0.0270 57 H23 2.4951 8.7265 4.2540 H 1 noname 0.0270 58 H24 9.0091 8.6606 -1.1621 H 1 noname 0.0241 59 H25 8.8097 7.4268 -2.4295 H 1 noname 0.0241 60 H26 7.7782 8.8774 -2.4295 H 1 noname 0.0241 61 H27 8.0457 6.1696 0.6412 H 1 noname 0.0241 62 H28 8.9258 7.6997 0.4121 H 1 noname 0.0241 63 H29 7.3325 7.6997 1.2055 H 1 noname 0.0241 64 H30 1.8724 8.1885 1.5498 H 1 noname 0.0270 65 H31 1.8578 10.0338 1.9484 H 1 noname 0.0270 66 H32 6.2306 9.3479 1.2098 H 1 noname 0.0407 67 H33 4.0389 8.3643 3.0551 H 1 noname 0.0326 68 H34 3.8797 9.2131 0.1576 H 1 noname 0.0610 69 H35 6.2191 7.3887 2.5922 H 1 noname 0.0238 70 H36 5.6940 6.3593 1.2384 H 1 noname 0.0238 71 H37 7.3283 7.0647 1.2384 H 1 noname 0.0238 72 H38 4.2592 10.6166 3.5805 H 1 noname 0.0234 73 H39 5.1838 10.5628 2.0604 H 1 noname 0.0234 74 H40 3.5049 11.1541 2.0604 H 1 noname 0.0234 75 H41 3.4960 6.7844 1.4562 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 6 7 1 8 7 8 2 9 9 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 16 18 1 19 17 19 1 20 17 20 1 21 18 21 1 22 18 22 1 23 19 23 1 24 22 24 1 25 22 25 1 26 22 26 1 27 23 27 1 28 24 28 2 29 24 29 1 30 27 30 1 31 29 31 1 32 29 32 1 33 30 33 1 34 30 31 1 35 31 34 1 36 3 35 1 37 5 36 1 38 5 37 1 39 5 38 1 40 7 39 1 41 9 40 1 42 10 41 1 43 10 42 1 44 10 43 1 45 12 44 1 46 12 45 1 47 14 46 1 48 16 47 1 49 16 48 1 50 18 49 1 51 19 50 1 52 19 51 1 53 20 52 1 54 20 53 1 55 20 54 1 56 21 55 1 57 23 56 1 58 23 57 1 59 25 58 1 60 25 59 1 61 25 60 1 62 26 61 1 63 26 62 1 64 26 63 1 65 27 64 1 66 27 65 1 67 29 66 1 68 30 67 1 69 31 68 1 70 32 69 1 71 32 70 1 72 32 71 1 73 33 72 1 74 33 73 1 75 33 74 1 76 34 75 1 @SUBSTRUCTURE 1 noname 1