@MOLECULE 50400338 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 8.8219 2.1516 3.3684 O.2 1 noname -0.2747 2 C1 7.6999 1.9505 2.8554 C.2 1 noname 0.0382 3 N1 6.6101 1.8840 3.6324 N.3 1 noname -0.1344 4 N2 7.5868 1.8014 1.5286 N.3 1 noname -0.0587 5 C2 5.4074 1.6684 3.0825 C.2 1 noname -0.0044 6 C3 8.4918 2.4537 0.6662 C.3 1 noname 0.0011 7 C4 5.3388 0.8987 1.8770 C.2 1 noname -0.0225 8 C5 4.2577 2.2180 3.7282 C.2 1 noname -0.0225 9 C6 8.1441 2.1190 -0.7857 C.3 1 noname -0.0521 10 C7 4.0569 0.6710 1.2916 C.2 1 noname -0.0130 11 C8 2.9845 1.9813 3.1325 C.2 1 noname -0.0130 12 C9 2.8728 1.2154 1.9191 C.2 1 noname -0.0187 13 C10 1.5873 1.0651 1.3294 C.2 1 noname 0.0611 14 N3 0.5018 1.6441 1.8974 N.2 1 noname -0.2328 15 N4 1.3847 0.4151 0.1483 N.2 1 noname -0.2497 16 C11 -0.7356 1.6370 1.3545 C.2 1 noname 0.0397 17 C12 0.1922 0.4300 -0.4954 C.2 1 noname 0.0198 18 N5 -1.6740 2.2846 2.1051 N.3 1 noname -0.0908 19 C13 -0.9493 1.0487 0.0950 C.2 1 noname -0.0009 20 C14 0.1519 -0.1664 -1.8322 C.3 1 noname 0.0489 21 C15 -2.5859 1.6168 3.0479 C.3 1 noname 0.0365 22 C16 -1.6248 3.7310 1.9452 C.3 1 noname 0.0284 23 C17 -2.2882 1.0907 -0.5680 C.3 1 noname 0.0350 24 N6 -1.0189 0.1525 -2.5915 N.3 1 noname -0.0564 25 C18 -2.7638 2.4888 4.3291 C.3 1 noname 0.0625 26 C19 -2.2983 0.1778 3.5466 C.3 1 noname -0.0469 27 C20 -1.4642 4.3664 3.3579 C.3 1 noname 0.0599 28 C21 -2.2365 0.7085 -2.0629 C.3 1 noname 0.0106 29 C22 -0.9985 -0.2171 -3.8996 C.2 1 noname 0.0859 30 O2 -1.6763 3.4465 4.4729 O.3 1 noname -0.3783 31 N7 -1.1936 0.6675 -4.9433 N.2 1 noname -0.2336 32 N8 -0.8081 -1.5398 -4.2060 N.2 1 noname -0.2336 33 C23 -1.2379 0.2597 -6.2550 C.2 1 noname 0.0097 34 C24 -0.8551 -1.9951 -5.4955 C.2 1 noname 0.0097 35 C25 -1.0940 -1.1192 -6.5667 C.2 1 noname -0.0293 36 H1 6.6954 1.9964 4.6325 H 1 noname 0.1384 37 H2 6.8398 1.2133 1.1877 H 1 noname 0.1323 38 H3 8.3198 3.5190 0.8198 H 1 noname 0.0430 39 H4 9.4668 2.0211 0.8905 H 1 noname 0.0430 40 H5 6.2407 0.4959 1.4161 H 1 noname 0.0639 41 H6 4.3489 2.7992 4.6458 H 1 noname 0.0639 42 H7 8.1139 1.0367 -0.9119 H 1 noname 0.0243 43 H8 7.1698 2.5409 -1.0325 H 1 noname 0.0243 44 H9 8.9008 2.5409 -1.4471 H 1 noname 0.0243 45 H10 3.9829 0.0869 0.3742 H 1 noname 0.0630 46 H11 2.0916 2.3880 3.6072 H 1 noname 0.0630 47 H12 0.9809 0.2749 -2.3855 H 1 noname 0.0502 48 H13 0.1102 -1.2451 -1.6812 H 1 noname 0.0502 49 H14 -3.4265 1.5339 2.3590 H 1 noname 0.0492 50 H15 -0.7201 3.9385 1.3738 H 1 noname 0.0459 51 H16 -2.5980 4.0219 1.5498 H 1 noname 0.0459 52 H17 -2.8812 0.3232 -0.0706 H 1 noname 0.0331 53 H18 -2.6000 2.1342 -0.5239 H 1 noname 0.0331 54 H19 -3.6601 3.0942 4.1939 H 1 noname 0.0582 55 H20 -2.6773 1.8284 5.1919 H 1 noname 0.0582 56 H21 -2.2957 0.1647 4.6365 H 1 noname 0.0247 57 H22 -3.0712 -0.4961 3.1770 H 1 noname 0.0247 58 H23 -1.3257 -0.1472 3.1770 H 1 noname 0.0247 59 H24 -0.4211 4.6685 3.4518 H 1 noname 0.0580 60 H25 -2.2575 5.1064 3.4636 H 1 noname 0.0580 61 H26 -2.9580 -0.0974 -2.1971 H 1 noname 0.0439 62 H27 -2.3487 1.6388 -2.6198 H 1 noname 0.0439 63 H28 -1.3836 1.0122 -7.0300 H 1 noname 0.0841 64 H29 -0.7015 -3.0600 -5.6701 H 1 noname 0.0841 65 H30 -1.1642 -1.4910 -7.5890 H 1 noname 0.0655 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 24 28 1 32 25 30 1 33 27 30 1 34 29 31 2 35 29 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 34 35 1 40 3 36 1 41 4 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 28 62 1 67 33 63 1 68 34 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1