@MOLECULE 50315757 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 10.9422 -3.9481 0.5445 O.2 1 noname -0.2544 2 C1 11.1917 -5.1199 0.1879 C.2 1 noname 0.1203 3 N1 12.5596 -5.4701 0.0877 N.3 1 noname -0.1231 4 N2 10.0914 -5.9385 -0.0676 N.3 1 noname -0.1235 5 C2 13.5162 -4.5362 0.3600 C.2 1 noname -0.0014 6 C3 8.8586 -5.3747 -0.0198 C.2 1 noname -0.0039 7 C4 14.8314 -5.0784 0.2460 C.2 1 noname -0.0005 8 C5 13.2676 -3.1449 0.7282 C.2 1 noname -0.0005 9 C6 7.8854 -6.3347 0.3785 C.2 1 noname -0.0219 10 C7 8.5446 -3.9865 -0.3054 C.2 1 noname -0.0219 11 C8 15.9161 -4.2003 0.5094 C.2 1 noname 0.0047 12 C9 14.3657 -2.2928 0.9854 C.2 1 noname 0.0047 13 C10 6.5518 -5.9003 0.5050 C.2 1 noname -0.0124 14 C11 7.2208 -3.5545 -0.1653 C.2 1 noname -0.0124 15 N3 15.5907 -2.9030 0.8511 N.2 1 noname -0.2542 16 C12 6.2372 -4.5190 0.2401 C.2 1 noname -0.0181 17 C13 4.8911 -4.0857 0.3621 C.2 1 noname 0.0639 18 N4 4.6069 -2.7788 0.1503 N.2 1 noname -0.2678 19 N5 3.8487 -4.9086 0.6505 N.2 1 noname -0.2572 20 C14 3.3625 -2.2476 0.1582 C.2 1 noname 0.0414 21 C15 2.5719 -4.4371 0.6941 C.2 1 noname 0.0869 22 N6 3.3082 -0.9583 -0.1984 N.3 1 noname -0.0896 23 C16 2.2891 -3.1040 0.4351 C.2 1 noname -0.0392 24 N7 1.4206 -5.0756 0.9384 N.3 1 noname -0.0055 25 C17 3.3848 0.0571 0.8349 C.3 1 noname 0.0281 26 C18 3.4683 -0.7210 -1.6172 C.3 1 noname 0.0281 27 C19 0.9121 -2.9198 0.4927 C.2 1 noname -0.0287 28 C20 0.4129 -4.1829 0.8181 C.2 1 noname -0.1026 29 C21 1.2835 -6.4405 1.2642 C.3 1 noname -0.0347 30 C22 4.1274 1.3280 0.3251 C.3 1 noname 0.0599 31 C23 4.8415 -0.0088 -1.7629 C.3 1 noname 0.0599 32 C24 1.1155 -7.2568 -0.0189 C.3 1 noname 0.0593 33 O2 5.0545 1.0633 -0.7822 O.3 1 noname -0.3786 34 O3 0.9774 -8.6314 0.3092 O.3 1 noname -0.3946 35 H1 12.8565 -6.3972 -0.1813 H 1 noname 0.1385 36 H2 10.1856 -6.9208 -0.2831 H 1 noname 0.1385 37 H3 15.0002 -6.1191 -0.0306 H 1 noname 0.0655 38 H4 12.2586 -2.7410 0.8114 H 1 noname 0.0655 39 H5 8.1533 -7.3718 0.5806 H 1 noname 0.0639 40 H6 9.3014 -3.2699 -0.6246 H 1 noname 0.0639 41 H7 16.9594 -4.5106 0.4514 H 1 noname 0.0839 42 H8 14.2747 -1.2435 1.2662 H 1 noname 0.0839 43 H9 5.7832 -6.6145 0.8002 H 1 noname 0.0630 44 H10 6.9670 -2.5130 -0.3630 H 1 noname 0.0630 45 H11 2.3505 0.3368 1.0353 H 1 noname 0.0459 46 H12 3.9921 -0.3863 1.6240 H 1 noname 0.0459 47 H13 3.5301 -1.7010 -2.0904 H 1 noname 0.0459 48 H14 2.6806 -0.0251 -1.9059 H 1 noname 0.0459 49 H15 0.3539 -1.9993 0.3224 H 1 noname 0.0644 50 H16 -0.6365 -4.4408 0.9609 H 1 noname 0.0792 51 H17 2.2297 -6.7235 1.7254 H 1 noname 0.0497 52 H18 0.3571 -6.5094 1.8345 H 1 noname 0.0497 53 H19 3.3721 1.9903 -0.0978 H 1 noname 0.0580 54 H20 4.7616 1.6752 1.1409 H 1 noname 0.0580 55 H21 5.6090 -0.7492 -1.5372 H 1 noname 0.0580 56 H22 4.8375 0.4947 -2.7296 H 1 noname 0.0580 57 H23 0.1696 -6.9713 -0.4793 H 1 noname 0.0580 58 H24 2.0422 -7.1854 -0.5883 H 1 noname 0.0580 59 H25 0.9671 -8.7331 1.2637 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 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 30 33 1 37 31 33 1 38 32 34 1 39 3 35 1 40 4 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1