@MOLECULE DB07019 65 67 1 SMALL USER_CHARGES @ATOM 1 S1 0.8328 -0.2425 1.5463 S 1 noname -0.0316 2 O1 1.2764 -1.2085 2.7288 O.2 1 noname -0.1886 3 O2 1.1141 1.2665 1.9609 O.2 1 noname -0.1886 4 N1 1.7072 -0.6150 0.1610 N.3 1 noname 0.1123 5 C1 -0.9247 -0.4582 1.2226 C.3 1 noname 0.0608 6 C2 1.3770 0.2378 -0.8184 C.2 1 noname 0.0354 7 C3 1.4092 -1.9327 -0.2427 C.3 1 noname 0.0115 8 N2 0.1227 0.8080 -0.9010 N.2 1 noname -0.2498 9 C4 2.2972 0.6107 -1.8362 C.2 1 noname -0.0115 10 C5 -0.3127 1.6751 -1.8835 C.2 1 noname 0.0030 11 C6 1.8821 1.4882 -2.8889 C.2 1 noname -0.0248 12 C7 0.5606 1.9772 -2.9619 C.2 1 noname -0.0369 13 C8 -1.6094 2.3838 -1.7686 C.3 1 noname 0.0401 14 C9 2.8463 2.0239 -3.8753 C.3 1 noname 0.0817 15 C10 -1.6543 3.9383 -2.0300 C.3 1 noname -0.0451 16 O3 2.3265 2.2149 -5.2003 O.3 1 noname -0.1979 17 C11 -0.6683 5.0347 -1.4708 C.3 1 noname -0.0436 18 C12 2.5003 3.5963 -5.5410 C.2 1 noname 0.1518 19 C13 -0.1204 5.8872 -2.6426 C.3 1 noname -0.0466 20 C14 0.4887 4.5477 -0.5740 C.3 1 noname -0.0625 21 O4 3.4457 4.2668 -5.0728 O.2 1 noname -0.2463 22 C15 1.4663 4.2283 -6.5162 C.3 1 noname 0.1039 23 C16 0.8536 7.1330 -2.4849 C.3 1 noname 0.0057 24 N3 0.1318 4.1962 -5.8955 N.3 1 noname -0.3168 25 C17 1.9012 5.6613 -7.0077 C.3 1 noname -0.0003 26 C18 1.3376 3.3956 -7.7904 C.3 1 noname -0.0370 27 C19 1.4014 7.6042 -3.7986 C.2 1 noname -0.0561 28 C20 1.8519 6.8564 -6.1065 C.2 1 noname -0.0553 29 C21 1.8262 6.5994 -4.7119 C.2 1 noname -0.0597 30 C22 1.3345 8.9704 -4.2472 C.2 1 noname -0.0646 31 C23 1.7089 8.2133 -6.5571 C.2 1 noname -0.0641 32 C24 1.4933 9.2953 -5.6367 C.2 1 noname -0.0617 33 H1 -1.4629 -0.5243 2.1682 H 1 noname 0.0441 34 H2 -1.2961 0.3929 0.6518 H 1 noname 0.0441 35 H3 -1.0793 -1.3738 0.6518 H 1 noname 0.0441 36 H4 1.2675 -2.5593 0.6378 H 1 noname 0.0413 37 H5 0.4968 -1.9324 -0.8391 H 1 noname 0.0413 38 H6 2.2329 -2.3250 -0.8391 H 1 noname 0.0413 39 H7 3.3165 0.2254 -1.8096 H 1 noname 0.0660 40 H8 0.2276 2.5650 -3.8172 H 1 noname 0.0645 41 H9 -2.2155 1.9290 -2.5521 H 1 noname 0.0332 42 H10 -1.8798 2.2465 -0.7216 H 1 noname 0.0332 43 H11 3.1084 3.0239 -3.5298 H 1 noname 0.0624 44 H12 3.6207 1.2646 -3.9844 H 1 noname 0.0624 45 H13 -1.5040 4.0060 -3.1074 H 1 noname 0.0273 46 H14 -2.6100 4.2286 -1.5937 H 1 noname 0.0273 47 H15 -1.2613 5.6373 -0.7829 H 1 noname 0.0300 48 H16 0.4655 5.1650 -3.2112 H 1 noname 0.0272 49 H17 -1.0264 6.3137 -3.0731 H 1 noname 0.0272 50 H18 0.2106 4.6647 0.4734 H 1 noname 0.0233 51 H19 0.6913 3.4969 -0.7809 H 1 noname 0.0233 52 H20 1.3817 5.1374 -0.7809 H 1 noname 0.0233 53 H21 0.2549 7.9648 -2.1136 H 1 noname 0.0316 54 H22 1.7228 6.7931 -1.9218 H 1 noname 0.0316 55 H23 -0.3470 5.0597 -5.6826 H 1 noname 0.1194 56 H24 -0.3050 3.3108 -5.6826 H 1 noname 0.1194 57 H25 2.9631 5.5749 -7.2378 H 1 noname 0.0340 58 H26 1.1925 5.9214 -7.7941 H 1 noname 0.0340 59 H27 1.3633 2.3360 -7.5361 H 1 noname 0.0255 60 H28 0.3933 3.6284 -8.2827 H 1 noname 0.0255 61 H29 2.1643 3.6284 -8.4616 H 1 noname 0.0255 62 H30 2.1351 5.6228 -4.3394 H 1 noname 0.0628 63 H31 1.1614 9.7689 -3.5257 H 1 noname 0.0625 64 H32 1.7654 8.4272 -7.6244 H 1 noname 0.0625 65 H33 1.4516 10.3286 -5.9813 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 10 13 1 13 11 14 1 14 11 12 1 15 13 15 1 16 14 16 1 17 15 17 1 18 16 18 1 19 17 19 1 20 17 20 1 21 18 21 2 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 25 28 1 29 27 29 2 30 27 30 1 31 28 31 2 32 28 29 1 33 30 32 2 34 31 32 1 35 5 33 1 36 5 34 1 37 5 35 1 38 7 36 1 39 7 37 1 40 7 38 1 41 9 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 17 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 20 51 1 54 20 52 1 55 23 53 1 56 23 54 1 57 24 55 1 58 24 56 1 59 25 57 1 60 25 58 1 61 26 59 1 62 26 60 1 63 26 61 1 64 29 62 1 65 30 63 1 66 31 64 1 67 32 65 1 @SUBSTRUCTURE 1 noname 1