@MOLECULE 76965261 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4644 -1.0752 6.2573 O.2 1 noname -0.2983 2 O2 -0.0128 -6.8118 7.5050 O.3 1 noname -0.3962 3 N1 -2.1099 -2.7690 0.1190 N.3 1 noname -0.1310 4 N2 -1.8020 -1.6031 -2.3277 N.3 1 noname -0.0978 5 N3 -1.8697 0.1161 -3.9708 N.2 1 noname -0.2668 6 C1 -1.0882 -3.3931 -0.7011 C.3 1 noname 0.0164 7 C2 -3.3177 -2.2798 -0.4752 C.3 1 noname 0.0164 8 C3 -0.6782 -2.3960 -1.8288 C.3 1 noname 0.0177 9 C4 -2.8828 -1.1628 -1.4595 C.3 1 noname 0.0177 10 C5 -1.9378 -2.5842 1.4554 C.2 1 noname -0.0129 11 C6 -1.8687 -1.2106 -3.6418 C.2 1 noname 0.0240 12 C7 -1.5819 -3.7039 2.2182 C.2 1 noname -0.0540 13 C8 -2.0975 -1.3348 2.1285 C.2 1 noname -0.0540 14 C9 -1.5224 -2.3299 4.2813 C.2 1 noname -0.0509 15 C10 -1.3709 -3.5619 3.5809 C.2 1 noname -0.0206 16 C11 -1.9001 -1.2028 3.5047 C.2 1 noname -0.0206 17 C12 -1.9856 -2.1490 -4.6933 C.2 1 noname -0.0352 18 C13 -1.3085 -2.2107 5.7075 C.2 1 noname 0.0873 19 C14 -0.9139 -3.2493 6.7142 C.3 1 noname 0.0129 20 C15 -2.1312 -1.6930 -6.0168 C.2 1 noname -0.0460 21 C16 -0.6388 -4.7412 6.4436 C.3 1 noname -0.0226 22 C17 -1.9855 0.5910 -5.2422 C.2 1 noname -0.0083 23 C18 -2.1410 -0.3193 -6.2999 C.2 1 noname -0.0604 24 C19 -0.2663 -5.4370 7.7544 C.3 1 noname 0.0436 25 H1 -3.9567 -1.8539 0.2984 H 1 noname 0.0448 26 H2 -3.7680 -3.0729 -1.0721 H 1 noname 0.0448 27 H3 -1.4874 -4.3034 -1.1485 H 1 noname 0.0448 28 H4 -0.2307 -3.7050 -0.1049 H 1 noname 0.0448 29 H5 -3.7363 -0.8607 -2.0664 H 1 noname 0.0448 30 H6 -2.5051 -0.3173 -0.8844 H 1 noname 0.0448 31 H7 -0.2272 -2.9466 -2.6544 H 1 noname 0.0448 32 H8 0.0404 -1.6891 -1.4141 H 1 noname 0.0448 33 H9 -1.4530 -4.6476 1.8233 H 1 noname 0.0639 34 H10 -2.3524 -0.5190 1.5974 H 1 noname 0.0639 35 H11 -1.1006 -4.4262 4.0006 H 1 noname 0.0630 36 H12 -2.0273 -0.2714 3.9503 H 1 noname 0.0630 37 H13 -1.9825 -3.1471 -4.4958 H 1 noname 0.0656 38 H14 -1.5382 -3.1502 7.6023 H 1 noname 0.0351 39 H15 0.0096 -2.8621 7.1446 H 1 noname 0.0351 40 H16 -2.2301 -2.3667 -6.7752 H 1 noname 0.0624 41 H17 -1.5325 -5.2057 6.0269 H 1 noname 0.0294 42 H18 0.1841 -4.8362 5.7352 H 1 noname 0.0294 43 H19 -1.9609 1.5955 -5.4255 H 1 noname 0.0839 44 H20 -2.2563 0.0135 -7.2583 H 1 noname 0.0638 45 H21 -1.0893 -5.3420 8.4628 H 1 noname 0.0563 46 H22 0.6273 -4.9725 8.1711 H 1 noname 0.0563 47 H23 0.2257 -7.2575 8.3446 H 1 noname 0.2100 @BOND 1 1 18 2 2 2 24 1 3 2 47 1 4 3 6 1 5 3 7 1 6 3 10 1 7 4 8 1 8 4 9 1 9 4 11 1 10 5 11 1 11 5 22 2 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 25 1 17 7 26 1 18 8 31 1 19 8 32 1 20 9 29 1 21 9 30 1 22 10 12 2 23 10 13 1 24 11 17 2 25 12 15 1 26 12 33 1 27 13 16 2 28 13 34 1 29 14 15 2 30 14 16 1 31 14 18 1 32 15 35 1 33 16 36 1 34 17 20 1 35 17 37 1 36 18 19 1 37 19 21 1 38 19 38 1 39 19 39 1 40 20 23 2 41 20 40 1 42 21 24 1 43 21 41 1 44 21 42 1 45 22 23 1 46 22 43 1 47 23 44 1 48 24 45 1 49 24 46 1 @SUBSTRUCTURE 1 noname 1