@MOLECULE 127492 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4740 2.2053 3.2813 O.2 1 noname -0.2510 2 C1 -2.3153 1.5352 2.2382 C.2 1 noname 0.1312 3 N1 -1.6784 0.3490 2.1859 N.3 1 noname -0.0971 4 N2 -2.7608 1.9072 1.0172 N.3 1 noname -0.1029 5 C2 -1.7391 -0.0297 0.8953 C.2 1 noname 0.0660 6 C3 -1.0768 -0.3470 3.2544 C.3 1 noname 0.0358 7 C4 -2.3971 0.9556 0.1565 C.2 1 noname 0.0537 8 C5 -3.4766 3.0827 0.7107 C.3 1 noname 0.0008 9 C6 -1.3557 -1.2278 0.2667 C.2 1 noname 0.0542 10 C7 0.3864 0.0815 3.3827 C.3 1 noname 0.0600 11 C8 -2.5429 0.8821 -1.2519 C.2 1 noname 0.0380 12 N3 -1.0682 -2.3525 0.9559 N.2 1 noname -0.2168 13 C9 -1.4929 -1.2910 -1.1574 C.2 1 noname 0.0277 14 O2 0.9922 -0.6194 4.4588 O.3 1 noname -0.3831 15 N4 -2.0562 -0.2467 -1.8547 N.2 1 noname -0.2298 16 C10 -0.9157 -3.5690 0.3496 C.2 1 noname 0.0260 17 C11 -1.1385 -2.4811 -1.8384 C.2 1 noname 0.0049 18 C12 2.3502 -0.2217 4.5779 C.3 1 noname 0.0356 19 C13 -1.0626 -4.7357 1.1845 C.2 1 noname -0.0106 20 C14 -0.8272 -3.6233 -1.0701 C.2 1 noname -0.0018 21 C15 -1.8572 -4.6599 2.3896 C.2 1 noname 0.0294 22 C16 -0.5686 -6.0390 0.8391 C.2 1 noname -0.0064 23 N5 -2.0739 -5.7958 3.1424 N.2 1 noname -0.2195 24 C17 -0.7943 -7.2088 1.6211 C.2 1 noname 0.0114 25 C18 -1.5703 -7.0339 2.8077 C.2 1 noname 0.0652 26 O3 -1.8125 -8.0926 3.6096 O.3 1 noname -0.2437 27 C19 -0.7818 -8.1964 4.5808 C.3 1 noname 0.0440 28 H1 -1.6069 -0.0176 4.1481 H 1 noname 0.0464 29 H2 -1.0990 -1.3972 2.9636 H 1 noname 0.0464 30 H3 -3.7773 3.5764 1.6348 H 1 noname 0.0404 31 H4 -2.8428 3.7531 0.1301 H 1 noname 0.0404 32 H5 -4.3631 2.8273 0.1301 H 1 noname 0.0404 33 H6 0.9142 -0.2474 2.4876 H 1 noname 0.0580 34 H7 0.4064 1.1322 3.6721 H 1 noname 0.0580 35 H8 -3.0117 1.6643 -1.8489 H 1 noname 0.0857 36 H9 -1.1061 -2.5171 -2.9273 H 1 noname 0.0646 37 H10 2.6149 -0.1442 5.6324 H 1 noname 0.0529 38 H11 2.9891 -0.9620 4.0964 H 1 noname 0.0529 39 H12 2.4889 0.7462 4.0964 H 1 noname 0.0529 40 H13 -0.5203 -4.5419 -1.5702 H 1 noname 0.0646 41 H14 -2.3017 -3.7275 2.7376 H 1 noname 0.0847 42 H15 0.0150 -6.1471 -0.0751 H 1 noname 0.0631 43 H16 -0.3967 -8.1807 1.3287 H 1 noname 0.0667 44 H17 -1.2174 -8.1525 5.5790 H 1 noname 0.0535 45 H18 -0.2576 -9.1437 4.4545 H 1 noname 0.0535 46 H19 -0.0792 -7.3727 4.4545 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 7 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 11 15 2 16 12 16 1 17 13 17 2 18 13 15 1 19 14 18 1 20 16 19 1 21 16 20 2 22 17 20 1 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 1 31 6 28 1 32 6 29 1 33 8 30 1 34 8 31 1 35 8 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 17 36 1 40 18 37 1 41 18 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 24 43 1 47 27 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1