@MOLECULE 127493 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4792 2.2133 3.2740 O.2 1 noname -0.2511 2 C1 -2.3204 1.5414 2.2320 C.2 1 noname 0.1308 3 N1 -1.6812 0.3564 2.1813 N.3 1 noname -0.0982 4 N2 -2.7680 1.9102 1.0108 N.3 1 noname -0.1030 5 C2 -1.7427 -0.0250 0.8915 C.2 1 noname 0.0659 6 C3 -1.0769 -0.3362 3.2505 C.3 1 noname 0.0145 7 C4 -2.4035 0.9576 0.1516 C.2 1 noname 0.0535 8 C5 -3.4866 3.0836 0.7028 C.3 1 noname 0.0008 9 C6 -1.3576 -1.2235 0.2648 C.2 1 noname 0.0540 10 C7 0.3855 0.0954 3.3762 C.3 1 noname -0.0158 11 C8 -2.5508 0.8810 -1.2565 C.2 1 noname 0.0380 12 N3 -1.0670 -2.3462 0.9559 N.2 1 noname -0.2168 13 C9 -1.4963 -1.2898 -1.1590 C.2 1 noname 0.0276 14 C10 1.0412 -0.6562 4.5364 C.3 1 noname 0.0475 15 N4 -2.0626 -0.2480 -1.8576 N.2 1 noname -0.2299 16 C11 -0.9128 -3.5636 0.3518 C.2 1 noname 0.0260 17 C12 -1.1404 -2.4805 -1.8380 C.2 1 noname 0.0049 18 O2 2.3985 -0.2555 4.6530 O.3 1 noname -0.3844 19 C13 -1.0564 -4.7290 1.1892 C.2 1 noname -0.0106 20 C14 -0.8259 -3.6205 -1.0679 C.2 1 noname -0.0018 21 C15 3.0070 -0.9531 5.7298 C.3 1 noname 0.0356 22 C16 -1.8497 -4.6524 2.3950 C.2 1 noname 0.0294 23 C17 -0.5602 -6.0319 0.8457 C.2 1 noname -0.0064 24 N5 -2.0633 -5.7873 3.1503 N.2 1 noname -0.2195 25 C18 -0.7826 -7.2007 1.6303 C.2 1 noname 0.0114 26 C19 -1.5575 -7.0250 2.8175 C.2 1 noname 0.0652 27 O3 -1.7967 -8.0826 3.6217 O.3 1 noname -0.2437 28 C20 -0.7646 -8.1824 4.5919 C.3 1 noname 0.0440 29 H1 -1.6066 -0.0062 4.1441 H 1 noname 0.0441 30 H2 -1.0974 -1.3871 2.9617 H 1 noname 0.0441 31 H3 -3.7890 3.5774 1.6263 H 1 noname 0.0404 32 H4 -2.8542 3.7550 0.1220 H 1 noname 0.0404 33 H5 -4.3721 2.8255 0.1220 H 1 noname 0.0404 34 H6 0.8890 -0.2300 2.4659 H 1 noname 0.0303 35 H7 0.3798 1.1509 3.6482 H 1 noname 0.0303 36 H8 -3.0219 1.6611 -1.8546 H 1 noname 0.0857 37 H9 0.5624 -0.3339 5.4610 H 1 noname 0.0566 38 H10 1.0716 -1.7148 4.2786 H 1 noname 0.0566 39 H11 -1.1092 -2.5186 -2.9269 H 1 noname 0.0646 40 H12 -0.5177 -4.5395 -1.5665 H 1 noname 0.0646 41 H13 2.9144 -2.0267 5.5658 H 1 noname 0.0529 42 H14 4.0617 -0.6840 5.7872 H 1 noname 0.0529 43 H15 2.5121 -0.6840 6.6630 H 1 noname 0.0529 44 H16 -2.2957 -3.7202 2.7417 H 1 noname 0.0847 45 H17 0.0225 -6.1407 -0.0690 H 1 noname 0.0631 46 H18 -0.3834 -8.1724 1.3394 H 1 noname 0.0667 47 H19 -1.1994 -8.1404 5.5906 H 1 noname 0.0535 48 H20 -0.2368 -9.1277 4.4650 H 1 noname 0.0535 49 H21 -0.0654 -7.3560 4.4650 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 18 21 1 24 19 22 2 25 19 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 6 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 8 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 14 37 1 41 14 38 1 42 17 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 23 45 1 49 25 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1