@MOLECULE DB03223 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7323 -2.9789 -1.1191 O.2 1 noname -0.2495 2 C1 -2.0522 -2.0046 -1.5073 C.2 1 noname 0.1439 3 O2 -2.5107 -1.2146 -2.5014 O.3 1 noname -0.2139 4 C2 -0.7620 -1.7210 -0.8856 C.3 1 noname 0.0969 5 N1 0.2907 -1.7809 -1.8984 N.3 1 noname -0.3191 6 C3 -0.7919 -0.3236 -0.2633 C.3 1 noname 0.0158 7 C4 0.4983 -0.0400 0.3584 C.2 1 noname 0.0160 8 N2 1.0668 -0.7408 1.3491 N.2 1 noname -0.2331 9 C5 1.3528 1.0039 0.0272 C.2 1 noname -0.0686 10 C6 2.2433 -0.1615 1.6376 C.2 1 noname -0.0437 11 N3 2.4189 0.8999 0.8345 N.3 1 noname -0.0470 12 C7 3.1814 -0.6136 2.6610 C.3 1 noname 0.0103 13 C8 3.6290 -2.0425 2.3470 C.3 1 noname 0.0140 14 C9 4.6121 -2.5162 3.4195 C.3 1 noname 0.0762 15 N4 5.0399 -3.8817 3.1194 N.4 1 noname 0.0146 16 C10 3.9595 -2.4865 4.7251 C.2 1 noname 0.0623 17 C11 5.9792 -4.3344 4.1442 C.3 1 noname -0.0209 18 C12 5.6934 -3.9115 1.8120 C.3 1 noname -0.0209 19 C13 3.8748 -4.7647 3.1022 C.3 1 noname -0.0209 20 O3 4.4241 -1.7725 5.6399 O.2 1 noname -0.2771 21 N5 2.8625 -3.2246 4.9429 N.3 1 noname -0.0708 22 H1 -2.8412 -1.7613 -3.2180 H 1 noname 0.2213 23 H2 -0.5657 -2.4942 -0.1429 H 1 noname 0.0575 24 H3 0.6045 -2.6749 -2.2483 H 1 noname 0.1192 25 H4 0.7040 -0.9284 -2.2483 H 1 noname 0.1192 26 H5 -0.8982 0.3961 -1.0750 H 1 noname 0.0354 27 H6 -1.5187 -0.3404 0.5488 H 1 noname 0.0354 28 H7 1.2114 1.7712 -0.7340 H 1 noname 0.0808 29 H8 3.2188 1.5166 0.8372 H 1 noname 0.1534 30 H9 4.0552 0.0320 2.5728 H 1 noname 0.0348 31 H10 2.6171 -0.6427 3.5931 H 1 noname 0.0348 32 H11 2.7448 -2.6746 2.4295 H 1 noname 0.0346 33 H12 4.1829 -1.9999 1.4092 H 1 noname 0.0346 34 H13 5.4985 -1.8837 3.4684 H 1 noname 0.1079 35 H14 5.5638 -4.1342 5.1318 H 1 noname 0.0902 36 H15 6.1508 -5.4050 4.0324 H 1 noname 0.0902 37 H16 6.9235 -3.8015 4.0324 H 1 noname 0.0902 38 H17 5.8464 -4.9464 1.5058 H 1 noname 0.0902 39 H18 5.0644 -3.4052 1.0798 H 1 noname 0.0902 40 H19 6.6565 -3.4052 1.8756 H 1 noname 0.0902 41 H20 3.5755 -4.9915 4.1255 H 1 noname 0.0902 42 H21 3.0525 -4.2712 2.5841 H 1 noname 0.0902 43 H22 4.1276 -5.6898 2.5841 H 1 noname 0.0902 44 H23 1.9608 -2.7770 5.0249 H 1 noname 0.1274 45 H24 2.9374 -4.2285 5.0249 H 1 noname 0.1274 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 7 9 2 9 8 10 2 10 9 11 1 11 10 12 1 12 10 11 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 15 17 1 18 15 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 3 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 9 28 1 29 11 29 1 30 12 30 1 31 12 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 19 41 1 42 19 42 1 43 19 43 1 44 21 44 1 45 21 45 1 @SUBSTRUCTURE 1 noname 1