@MOLECULE 50343775 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 7.9796 1.3345 7.3190 O.2 1 noname -0.2747 2 C1 7.0145 1.0015 6.5978 C.2 1 noname 0.0382 3 N1 5.9056 0.4953 7.1542 N.3 1 noname -0.1343 4 N2 7.0888 1.1509 5.2682 N.3 1 noname -0.0587 5 C2 4.8710 0.1383 6.3810 C.2 1 noname -0.0036 6 C3 7.8729 2.1854 4.7177 C.3 1 noname 0.0011 7 C4 5.1411 -0.3151 5.0502 C.2 1 noname -0.0223 8 C5 3.5509 0.2295 6.9269 C.2 1 noname -0.0223 9 C6 7.7857 2.1342 3.1911 C.3 1 noname -0.0521 10 C7 4.0303 -0.6904 4.2296 C.2 1 noname -0.0121 11 C8 2.4554 -0.1505 6.0899 C.2 1 noname -0.0121 12 C9 2.6961 -0.6080 4.7358 C.2 1 noname -0.0185 13 C10 1.6302 -0.9825 3.8749 C.2 1 noname 0.0740 14 N3 0.3729 -0.8669 4.3287 N.2 1 noname -0.2282 15 N4 1.7818 -1.4428 2.6024 N.2 1 noname -0.2407 16 C11 -0.7210 -1.2399 3.6398 C.2 1 noname 0.0584 17 C12 0.7046 -1.7725 1.8301 C.2 1 noname 0.0442 18 N5 -1.8379 -1.1751 4.3376 N.3 1 noname -0.0890 19 C13 -0.5761 -1.7229 2.3318 C.2 1 noname 0.0159 20 C14 0.6542 -2.1131 0.4159 C.3 1 noname 0.1105 21 C15 -2.6164 0.0399 4.2974 C.3 1 noname 0.0281 22 C16 -1.9379 -2.2459 5.2941 C.3 1 noname 0.0281 23 C17 -1.5483 -2.1674 1.3481 C.3 1 noname 0.0781 24 O2 -0.7660 -2.2171 0.1280 O.3 1 noname -0.3639 25 C18 1.2817 -0.9643 -0.4013 C.3 1 noname 0.0050 26 C19 1.3851 -3.4285 0.0880 C.3 1 noname -0.0299 27 C20 -3.3361 0.2381 5.6545 C.3 1 noname 0.0599 28 C21 -1.8643 -1.5356 6.6766 C.3 1 noname 0.0599 29 C22 0.4971 0.3257 -0.1536 C.3 1 noname 0.0463 30 O3 -2.6662 -0.3170 6.8201 O.3 1 noname -0.3786 31 O4 1.0746 1.3828 -0.9056 O.3 1 noname -0.3961 32 H1 5.8496 0.3827 8.1563 H 1 noname 0.1384 33 H2 6.5679 0.5013 4.6965 H 1 noname 0.1323 34 H3 7.4061 3.1113 5.0538 H 1 noname 0.0430 35 H4 8.8983 1.9556 5.0074 H 1 noname 0.0430 36 H5 6.1621 -0.3728 4.6730 H 1 noname 0.0639 37 H6 3.3853 0.5769 7.9467 H 1 noname 0.0639 38 H7 7.7670 1.0950 2.8629 H 1 noname 0.0243 39 H8 6.8755 2.6356 2.8621 H 1 noname 0.0243 40 H9 8.6526 2.6356 2.7606 H 1 noname 0.0243 41 H10 4.2016 -1.0415 3.2121 H 1 noname 0.0630 42 H11 1.4404 -0.0916 6.4827 H 1 noname 0.0630 43 H12 -1.8929 0.8466 4.1795 H 1 noname 0.0459 44 H13 -3.3771 -0.1257 3.5345 H 1 noname 0.0459 45 H14 -2.9289 -2.6828 5.1713 H 1 noname 0.0459 46 H15 -1.0497 -2.8643 5.1646 H 1 noname 0.0459 47 H16 -1.8489 -3.1841 1.6009 H 1 noname 0.0620 48 H17 -2.3020 -1.3878 1.2372 H 1 noname 0.0620 49 H18 2.2832 -0.8016 -0.0029 H 1 noname 0.0323 50 H19 1.1477 -1.2136 -1.4539 H 1 noname 0.0323 51 H20 1.6639 -3.9300 1.0148 H 1 noname 0.0264 52 H21 0.7265 -4.0755 -0.4914 H 1 noname 0.0264 53 H22 2.2824 -3.2109 -0.4914 H 1 noname 0.0264 54 H23 -3.3526 1.3113 5.8445 H 1 noname 0.0580 55 H24 -4.2709 -0.3194 5.5956 H 1 noname 0.0580 56 H25 -2.2958 -2.2247 7.4026 H 1 noname 0.0580 57 H26 -0.8364 -1.1927 6.7947 H 1 noname 0.0580 58 H27 -0.5058 0.1941 -0.5596 H 1 noname 0.0564 59 H28 0.6296 0.6060 0.8914 H 1 noname 0.0564 60 H29 1.4345 2.0416 -0.3073 H 1 noname 0.2100 @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 20 17 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 22 28 1 30 23 24 1 31 25 29 1 32 27 30 1 33 28 30 1 34 29 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 31 60 1 @SUBSTRUCTURE 1 noname 1