@MOLECULE 50302289 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8677 -1.6744 3.1161 O.3 1 noname -0.3786 2 C1 -2.2375 -0.3278 3.5598 C.3 1 noname 0.0600 3 C2 -1.8971 -2.0757 1.7105 C.3 1 noname 0.0600 4 C3 -2.3320 0.7825 2.4617 C.3 1 noname 0.0296 5 C4 -2.4680 -1.0224 0.7205 C.3 1 noname 0.0296 6 N1 -2.0111 0.2875 1.1456 N.3 1 noname -0.0561 7 C5 -1.1779 1.0022 0.3295 C.2 1 noname 0.0875 8 N2 -0.1489 0.3374 -0.2363 N.2 1 noname -0.2426 9 N3 -1.2330 2.3293 0.0485 N.2 1 noname -0.2487 10 C6 0.8025 0.8792 -1.0407 C.2 1 noname 0.0437 11 C7 -0.3458 2.9574 -0.7864 C.2 1 noname 0.0374 12 N4 1.8148 0.0425 -1.3431 N.3 1 noname -0.0920 13 C8 0.7294 2.2563 -1.3832 C.2 1 noname -0.0149 14 C9 -0.7266 4.2769 -1.0947 C.2 1 noname 0.0553 15 C10 1.8075 -0.7137 -2.5764 C.3 1 noname 0.0281 16 C11 2.7632 -0.1880 -0.2784 C.3 1 noname 0.0281 17 O2 -1.1494 5.1573 -0.1555 O.3 1 noname -0.3542 18 C12 -1.0061 4.7511 -2.3804 C.2 1 noname 0.0180 19 C13 2.3209 -2.1794 -2.3663 C.3 1 noname 0.0599 20 C14 2.6574 -1.6915 0.1155 C.3 1 noname 0.0599 21 C15 -1.8639 6.0979 -0.8123 C.2 1 noname 0.0577 22 C16 -1.7991 5.8572 -2.1730 C.2 1 noname 0.0088 23 O3 2.4152 -2.6287 -0.9792 O.3 1 noname -0.3786 24 C17 -2.5561 7.1441 -0.2137 C.2 1 noname -0.0258 25 C18 -3.0853 6.9875 1.0620 C.2 1 noname -0.0260 26 C19 -2.7192 8.3470 -0.8909 C.2 1 noname -0.0260 27 C20 -3.7775 8.0338 1.6606 C.2 1 noname -0.0398 28 C21 -3.4114 9.3933 -0.2924 C.2 1 noname -0.0398 29 C22 -3.9405 9.2367 0.9834 C.2 1 noname -0.0306 30 C23 -4.6676 10.3356 1.6121 C.3 1 noname 0.0683 31 O4 -3.7603 11.1451 2.3456 O.3 1 noname -0.3915 32 H1 -3.2438 -0.4538 3.9593 H 1 noname 0.0580 33 H2 -1.4207 -0.0394 4.2214 H 1 noname 0.0580 34 H3 -0.8477 -2.2126 1.4497 H 1 noname 0.0580 35 H4 -2.5792 -2.9257 1.6895 H 1 noname 0.0580 36 H5 -3.3756 1.0896 2.3926 H 1 noname 0.0459 37 H6 -1.5592 1.5216 2.6730 H 1 noname 0.0459 38 H7 -2.0169 -1.1938 -0.2569 H 1 noname 0.0459 39 H8 -3.5529 -1.0092 0.8252 H 1 noname 0.0459 40 H9 1.4429 2.7376 -2.0520 H 1 noname 0.0679 41 H10 0.7572 -0.7685 -2.8627 H 1 noname 0.0459 42 H11 2.5220 -0.2015 -3.2208 H 1 noname 0.0459 43 H12 3.7485 -0.0126 -0.7103 H 1 noname 0.0459 44 H13 2.4221 0.4144 0.5635 H 1 noname 0.0459 45 H14 -0.6769 4.3462 -3.3374 H 1 noname 0.0652 46 H15 1.5747 -2.8405 -2.8070 H 1 noname 0.0580 47 H16 3.3509 -2.2061 -2.7222 H 1 noname 0.0580 48 H17 3.6348 -1.9821 0.5006 H 1 noname 0.0580 49 H18 1.7730 -1.7870 0.7454 H 1 noname 0.0580 50 H19 -2.2906 6.4412 -2.9511 H 1 noname 0.0651 51 H20 -2.9574 6.0443 1.5931 H 1 noname 0.0629 52 H21 -2.3043 8.4698 -1.8914 H 1 noname 0.0629 53 H22 -4.1924 7.9110 2.6610 H 1 noname 0.0626 54 H23 -3.5393 10.3365 -0.8234 H 1 noname 0.0626 55 H24 -5.0596 10.9635 0.8120 H 1 noname 0.0614 56 H25 -5.3467 9.8975 2.3435 H 1 noname 0.0614 57 H26 -3.9047 11.0162 3.2859 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 14 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 23 1 26 21 24 1 27 21 22 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 30 31 1 36 2 32 1 37 2 33 1 38 3 34 1 39 3 35 1 40 4 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 13 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 20 48 1 53 20 49 1 54 22 50 1 55 25 51 1 56 26 52 1 57 27 53 1 58 28 54 1 59 30 55 1 60 30 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1