@MOLECULE DB03067 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 6.2969 -4.8170 3.2503 O.2 1 noname -0.1446 2 N1 6.3540 -5.3880 2.2364 N.2 1 noname -0.0138 3 O2 6.8887 -6.5333 2.1847 O.3 1 noname -0.1446 4 C1 5.8663 -4.8462 1.1541 C.2 1 noname 0.0507 5 C2 5.8563 -3.4634 1.0128 C.2 1 noname 0.0717 6 C3 5.3568 -5.6518 0.1424 C.2 1 noname 0.0469 7 C4 5.3368 -2.8862 -0.1400 C.2 1 noname 0.0178 8 C5 4.8373 -5.0746 -1.0105 C.2 1 noname -0.0172 9 C6 5.3268 -1.5035 -0.2812 C.2 1 noname 0.0893 10 C7 4.8273 -3.6919 -1.1517 C.2 1 noname 0.0205 11 O3 5.4110 -0.9907 -1.4181 O.2 1 noname -0.2771 12 N2 5.2270 -0.7201 0.8014 N.3 1 noname -0.1287 13 C8 5.2174 0.6129 0.6652 C.2 1 noname 0.0207 14 C9 5.1138 1.4255 1.7882 C.2 1 noname 0.0253 15 C10 5.3109 1.1831 -0.5990 C.2 1 noname -0.0010 16 O4 5.0229 0.8717 3.0160 O.3 1 noname -0.1955 17 C11 5.1038 2.8082 1.6470 C.2 1 noname -0.0094 18 C12 5.3010 2.5659 -0.7402 C.2 1 noname -0.0219 19 C13 6.2611 0.7067 3.5281 C.2 1 noname 0.0434 20 C14 5.1974 3.3784 0.3828 C.2 1 noname -0.0264 21 N3 5.3912 3.1156 -1.9589 N.3 1 noname -0.1401 22 C15 6.4222 0.1500 4.7915 C.2 1 noname 0.0447 23 C16 7.3748 1.0936 2.7919 C.2 1 noname 0.0162 24 C17 6.0620 2.4830 -2.9312 C.2 1 noname 0.0880 25 C18 7.6971 -0.0198 5.3187 C.2 1 noname 0.0576 26 C19 8.6497 0.9237 3.3191 C.2 1 noname 0.0218 27 O5 6.6035 1.3801 -2.7014 O.2 1 noname -0.2773 28 C20 6.1555 3.0532 -4.1954 C.2 1 noname 0.0178 29 C21 8.8108 0.3670 4.5825 C.2 1 noname 0.0379 30 C22 7.8582 -0.5765 6.5821 C.2 1 noname 0.0984 31 C23 6.8514 2.3970 -5.2041 C.2 1 noname 0.0717 32 C24 5.5533 4.2796 -4.4510 C.2 1 noname 0.0204 33 C25 10.0857 0.1972 5.1097 C.2 1 noname 0.0935 34 O6 7.0261 -1.4049 7.0109 O.2 1 noname -0.2576 35 O7 8.9134 -0.2225 7.3462 O.3 1 noname -0.2177 36 C26 6.9449 2.9672 -6.4683 C.2 1 noname 0.0507 37 C27 5.6469 4.8498 -5.7152 C.2 1 noname -0.0173 38 O8 11.0873 0.5451 4.4477 O.2 1 noname -0.2582 39 O9 10.2422 -0.3435 6.3368 O.3 1 noname -0.2181 40 N4 7.5982 2.3511 -7.4152 N.2 1 noname -0.0138 41 C28 6.3427 4.1936 -6.7238 C.2 1 noname 0.0468 42 O10 7.6509 1.1873 -7.4245 O.2 1 noname -0.1446 43 O11 8.1742 3.0176 -8.3231 O.3 1 noname -0.1446 44 H1 6.2558 -2.8317 1.8062 H 1 noname 0.0655 45 H2 5.3646 -6.7361 0.2531 H 1 noname 0.0647 46 H3 4.4378 -5.7064 -1.8038 H 1 noname 0.0623 47 H4 4.4200 -3.2393 -2.0558 H 1 noname 0.0630 48 H5 5.1590 -1.1345 1.7199 H 1 noname 0.1375 49 H6 5.3922 0.5459 -1.4796 H 1 noname 0.0657 50 H7 5.0226 3.4454 2.5276 H 1 noname 0.0651 51 H8 5.1896 4.4628 0.2721 H 1 noname 0.0640 52 H9 4.9536 4.0067 -2.1446 H 1 noname 0.1374 53 H10 5.5488 -0.1533 5.3688 H 1 noname 0.0659 54 H11 7.2485 1.5301 1.8011 H 1 noname 0.0650 55 H12 9.5231 1.2271 2.7418 H 1 noname 0.0632 56 H13 7.3236 1.4353 -5.0037 H 1 noname 0.0655 57 H14 5.0077 4.7942 -3.6601 H 1 noname 0.0630 58 H15 8.6779 -0.3015 8.2735 H 1 noname 0.2216 59 H16 5.1747 5.8115 -5.9156 H 1 noname 0.0623 60 H17 10.2334 -1.3010 6.2681 H 1 noname 0.2216 61 H18 6.4161 4.6408 -7.7152 H 1 noname 0.0647 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 9 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 16 19 1 20 17 20 2 21 18 21 1 22 18 20 1 23 19 22 2 24 19 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 29 1 33 28 31 2 34 28 32 1 35 29 33 1 36 30 34 2 37 30 35 1 38 31 36 1 39 32 37 2 40 33 38 2 41 33 39 1 42 36 40 1 43 36 41 2 44 37 41 1 45 40 42 2 46 40 43 1 47 5 44 1 48 6 45 1 49 8 46 1 50 10 47 1 51 12 48 1 52 15 49 1 53 17 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 23 54 1 58 26 55 1 59 31 56 1 60 32 57 1 61 35 58 1 62 37 59 1 63 39 60 1 64 41 61 1 @SUBSTRUCTURE 1 noname 1