@MOLECULE DB04276 55 54 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1559 2.4992 0.0934 O.2 1 noname -0.2859 2 C1 0.4640 1.4380 0.3216 C.2 1 noname 0.0552 3 N1 1.4246 1.4108 1.2555 N.3 1 noname -0.0625 4 C2 0.1415 0.2282 -0.4294 C.3 1 noname 0.1365 5 C3 2.1239 0.2137 1.5128 C.3 1 noname 0.0880 6 O2 0.3553 0.4595 -1.8140 O.3 1 noname -0.3832 7 C4 1.0389 -0.9183 0.0407 C.3 1 noname 0.0680 8 C5 1.9286 -0.1739 2.9068 C.2 1 noname 0.0460 9 C6 3.6154 0.4272 1.2470 C.3 1 noname -0.0265 10 C7 0.7163 -2.1281 -0.7103 C.2 1 noname 0.1363 11 O3 0.7769 -0.3984 3.3376 O.2 1 noname -0.2908 12 N2 2.9840 -0.2890 3.7244 N.3 1 noname -0.0747 13 C8 3.8201 0.8334 -0.2138 C.3 1 noname -0.0451 14 O4 1.3363 -3.1893 -0.4821 O.2 1 noname -0.2549 15 O5 -0.2514 -2.1007 -1.6511 O.3 1 noname -0.2181 16 C9 2.7954 -0.6633 5.0707 C.3 1 noname 0.0028 17 C10 5.3116 1.0468 -0.4797 C.3 1 noname -0.0627 18 C11 3.0613 2.1323 -0.4931 C.3 1 noname -0.0627 19 C12 4.1505 -0.7207 5.7787 C.3 1 noname -0.0389 20 C13 3.9459 -1.1269 7.2395 C.3 1 noname -0.0388 21 C14 5.3009 -1.1842 7.9476 C.3 1 noname 0.0061 22 N3 5.1123 -1.5586 9.2938 N.3 1 noname -0.0879 23 C15 6.2726 -1.6077 9.9001 C.2 1 noname -0.0597 24 N4 6.3348 -1.9279 11.1326 N.2 1 noname 0.1626 25 N5 7.3689 -1.3278 9.2399 N.3 1 noname -0.0968 26 H1 1.6164 2.2692 1.7519 H 1 noname 0.1319 27 H2 -0.9196 0.0102 -0.3084 H 1 noname 0.0703 28 H3 1.6813 -0.5447 0.8671 H 1 noname 0.0566 29 H4 0.4260 -0.3814 -2.2718 H 1 noname 0.2111 30 H5 2.0647 -0.6643 -0.2264 H 1 noname 0.0404 31 H6 0.7830 -1.1325 1.0784 H 1 noname 0.0404 32 H7 3.9252 1.2764 1.8561 H 1 noname 0.0290 33 H8 4.0996 -0.5409 1.3752 H 1 noname 0.0290 34 H9 3.8969 -0.0987 3.3365 H 1 noname 0.1310 35 H10 3.4439 0.0454 -0.8662 H 1 noname 0.0298 36 H11 -1.1113 -2.0763 -1.2251 H 1 noname 0.2213 37 H12 2.2134 0.1437 5.5157 H 1 noname 0.0432 38 H13 2.3878 -1.6736 5.0348 H 1 noname 0.0432 39 H14 5.8426 1.1228 0.4692 H 1 noname 0.0233 40 H15 5.7035 0.2039 -1.0488 H 1 noname 0.0233 41 H16 5.4514 1.9659 -1.0488 H 1 noname 0.0233 42 H17 2.7865 2.6027 0.4510 H 1 noname 0.0233 43 H18 3.6969 2.8087 -1.0646 H 1 noname 0.0233 44 H19 2.1599 1.9108 -1.0646 H 1 noname 0.0233 45 H20 4.7189 -1.5217 5.3060 H 1 noname 0.0280 46 H21 4.5445 0.2956 5.7869 H 1 noname 0.0280 47 H22 3.3775 -0.3258 7.7122 H 1 noname 0.0280 48 H23 3.5519 -2.1431 7.2313 H 1 noname 0.0280 49 H24 5.8829 -1.9913 7.5026 H 1 noname 0.0434 50 H25 5.7086 -0.1740 7.9835 H 1 noname 0.0434 51 H26 4.2460 -1.7675 9.7691 H 1 noname 0.1346 52 H27 7.2330 -2.0547 11.5767 H 1 noname 0.2878 53 H28 5.4859 -2.0547 11.6649 H 1 noname 0.2878 54 H29 8.0079 -2.0674 8.9854 H 1 noname 0.1308 55 H30 7.5752 -0.3724 8.9854 H 1 noname 0.1308 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 1 13 10 14 2 14 10 15 1 15 12 16 1 16 13 17 1 17 13 18 1 18 16 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 2 24 23 25 1 25 3 26 1 26 4 27 1 27 5 28 1 28 6 29 1 29 7 30 1 30 7 31 1 31 9 32 1 32 9 33 1 33 12 34 1 34 13 35 1 35 15 36 1 36 16 37 1 37 16 38 1 38 17 39 1 39 17 40 1 40 17 41 1 41 18 42 1 42 18 43 1 43 18 44 1 44 19 45 1 45 19 46 1 46 20 47 1 47 20 48 1 48 21 49 1 49 21 50 1 50 22 51 1 51 24 52 1 52 24 53 1 53 25 54 1 54 25 55 1 @SUBSTRUCTURE 1 noname 1