@MOLECULE DB03883 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.3643 1.3796 5.8482 O.2 1 noname -0.2644 2 C1 1.1279 0.1725 6.1272 C.2 1 noname 0.1344 3 N1 0.5148 -0.6730 5.2356 N.3 1 noname -0.0850 4 C2 1.5420 -0.3116 7.3872 C.2 1 noname 0.1184 5 C3 0.2482 -1.9703 5.6160 C.2 1 noname 0.1050 6 C4 0.1741 -0.2245 3.8969 C.3 1 noname 0.0415 7 N2 1.3264 -1.6076 7.6969 N.2 1 noname -0.1727 8 C5 2.1715 0.4948 8.4412 C.3 1 noname 0.0040 9 N3 -0.3962 -2.8672 4.8151 N.2 1 noname -0.1795 10 C6 0.7115 -2.4605 6.8624 C.2 1 noname 0.0883 11 C7 1.2803 -0.4493 2.8285 C.3 1 noname 0.0962 12 C8 3.6746 0.6549 8.1914 C.3 1 noname 0.0392 13 C9 -0.5016 -4.1855 5.1031 C.2 1 noname 0.1283 14 C10 0.5376 -3.8216 7.2018 C.2 1 noname 0.1218 15 O2 0.9535 0.2687 1.6311 O.3 1 noname -0.3888 16 C11 1.5938 -1.9515 2.5487 C.3 1 noname 0.1093 17 C12 4.3623 1.5503 9.1296 C.2 1 noname 0.1350 18 O3 -1.0435 -5.0459 4.2188 O.3 1 noname -0.2169 19 N4 -0.0458 -4.6340 6.2925 N.2 1 noname -0.1647 20 O4 0.9311 -4.3465 8.3859 O.3 1 noname -0.2381 21 O5 2.8753 -2.0233 1.9301 O.3 1 noname -0.3875 22 C13 0.6066 -2.7688 1.6762 C.3 1 noname 0.1056 23 O6 5.6091 1.6117 9.0614 O.2 1 noname -0.2558 24 O7 3.7181 2.3091 10.0541 O.3 1 noname -0.2188 25 O8 -0.7668 -2.4794 1.8967 O.3 1 noname -0.3878 26 C14 0.8536 -4.2635 1.8906 C.3 1 noname 0.0718 27 O9 -0.0505 -5.0121 1.0915 O.3 1 noname -0.3934 28 H1 -0.6729 -0.8488 3.6123 H 1 noname 0.0468 29 H2 0.0467 0.8531 3.9994 H 1 noname 0.0468 30 H3 1.7244 1.4856 8.3600 H 1 noname 0.0339 31 H4 2.0574 -0.0809 9.3597 H 1 noname 0.0339 32 H5 2.2071 0.0139 3.1670 H 1 noname 0.0642 33 H6 4.1222 -0.3241 8.3624 H 1 noname 0.0376 34 H7 3.7765 1.1386 7.2199 H 1 noname 0.0376 35 H8 0.7613 -0.3545 0.9266 H 1 noname 0.2106 36 H9 1.6093 -2.4436 3.5211 H 1 noname 0.0656 37 H10 -1.4888 -5.7528 4.6917 H 1 noname 0.2215 38 H11 0.9135 -5.3049 8.3328 H 1 noname 0.2199 39 H12 3.5554 -2.0615 2.6066 H 1 noname 0.2106 40 H13 0.7173 -2.4605 0.6366 H 1 noname 0.0652 41 H14 3.9650 2.0183 10.9351 H 1 noname 0.2213 42 H15 -0.9387 -2.4432 2.8405 H 1 noname 0.2106 43 H16 1.8458 -4.5002 1.5065 H 1 noname 0.0591 44 H17 0.5971 -4.5035 2.9225 H 1 noname 0.0591 45 H18 -0.6466 -5.5056 1.6596 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 7 10 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 13 19 2 20 14 20 1 21 14 19 1 22 16 21 1 23 16 22 1 24 17 23 2 25 17 24 1 26 22 25 1 27 22 26 1 28 26 27 1 29 6 28 1 30 6 29 1 31 8 30 1 32 8 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 15 35 1 37 16 36 1 38 18 37 1 39 20 38 1 40 21 39 1 41 22 40 1 42 24 41 1 43 25 42 1 44 26 43 1 45 26 44 1 46 27 45 1 @SUBSTRUCTURE 1 noname 1