@MOLECULE 125406 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.5587 1.0945 6.4578 O.3 1 noname -0.2487 2 C1 3.9641 1.0457 5.1710 C.2 1 noname 0.0326 3 C2 2.1608 1.3400 6.5046 C.3 1 noname 0.0440 4 N1 3.9535 -0.1742 4.5146 N.2 1 noname -0.2277 5 C3 4.3808 2.2337 4.5482 C.2 1 noname 0.0028 6 C4 4.3177 -0.3495 3.1923 C.2 1 noname 0.0077 7 C5 4.7722 2.0518 3.2082 C.2 1 noname -0.0265 8 C6 4.7321 0.8096 2.4894 C.2 1 noname -0.0101 9 N2 5.0639 0.7201 1.1557 N.3 1 noname 0.0136 10 C7 5.4430 1.8281 0.4589 C.2 1 noname 0.0679 11 N3 4.5306 2.8577 0.4425 N.2 1 noname -0.2426 12 C8 6.7905 1.9979 0.0495 C.2 1 noname 0.0162 13 C9 4.8773 4.1340 0.1299 C.2 1 noname 0.0277 14 C10 7.7968 0.9826 0.0826 C.2 1 noname 0.0828 15 C11 7.1203 3.3201 -0.3222 C.2 1 noname 0.0135 16 C12 6.2186 4.4162 -0.2622 C.2 1 noname -0.0198 17 N4 9.0686 1.2377 -0.3633 N.2 1 noname -0.2170 18 N5 7.4848 -0.2850 0.5216 N.2 1 noname -0.2384 19 C13 6.7411 5.7379 -0.4757 C.2 1 noname 0.0111 20 C14 10.0057 0.2463 -0.4056 C.2 1 noname 0.0964 21 C15 8.4067 -1.2855 0.4893 C.2 1 noname 0.0687 22 C16 7.9171 6.1172 -1.1360 C.2 1 noname 0.0280 23 C17 6.2785 6.9239 0.0917 C.2 1 noname -0.0710 24 N6 9.6523 -1.0001 0.0184 N.2 1 noname -0.2273 25 N7 11.2444 0.4924 -0.8535 N.3 1 noname -0.0771 26 C18 8.0691 -2.6300 0.9475 C.3 1 noname 0.0696 27 N8 8.1274 7.4179 -0.9058 N.2 1 noname -0.2987 28 N9 7.1646 7.8898 -0.1861 N.3 1 noname -0.0293 29 H1 1.8366 1.3970 7.5437 H 1 noname 0.0535 30 H2 1.9405 2.2823 6.0030 H 1 noname 0.0535 31 H3 1.6325 0.5292 6.0030 H 1 noname 0.0535 32 H4 4.3987 3.1992 5.0538 H 1 noname 0.0667 33 H5 4.2804 -1.3376 2.7336 H 1 noname 0.0857 34 H6 5.1333 2.9392 2.6882 H 1 noname 0.0641 35 H7 5.0287 -0.1710 0.6816 H 1 noname 0.1358 36 H8 4.1076 4.9033 0.1915 H 1 noname 0.0846 37 H9 8.1338 3.5063 -0.6776 H 1 noname 0.0638 38 H10 8.5731 5.4912 -1.7408 H 1 noname 0.0863 39 H11 5.3637 7.0733 0.6652 H 1 noname 0.0813 40 H12 11.8817 -0.2728 -1.0224 H 1 noname 0.1273 41 H13 11.5408 1.4431 -1.0224 H 1 noname 0.1273 42 H14 8.0637 -2.6518 2.0373 H 1 noname 0.0312 43 H15 7.0827 -2.9043 0.5737 H 1 noname 0.0312 44 H16 8.8091 -3.3378 0.5737 H 1 noname 0.0312 45 H17 7.1130 8.8539 0.1102 H 1 noname 0.1747 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 2 25 20 24 2 26 20 25 1 27 21 26 1 28 21 24 1 29 22 27 2 30 23 28 1 31 27 28 1 32 3 29 1 33 3 30 1 34 3 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 13 36 1 40 15 37 1 41 22 38 1 42 23 39 1 43 25 40 1 44 25 41 1 45 26 42 1 46 26 43 1 47 26 44 1 48 28 45 1 @SUBSTRUCTURE 1 noname 1