@MOLECULE 50343772 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 7.9105 -6.0675 4.2670 O.2 1 noname -0.2747 2 C1 7.0812 -5.1885 3.9473 C.2 1 noname 0.0382 3 N1 7.3646 -3.8946 4.1499 N.3 1 noname -0.1343 4 N2 5.9088 -5.5402 3.4019 N.3 1 noname -0.0587 5 C2 6.4757 -2.9524 3.8072 C.2 1 noname -0.0036 6 C3 5.8170 -6.7114 2.6223 C.3 1 noname 0.0011 7 C4 6.9666 -1.6700 3.4118 C.2 1 noname -0.0223 8 C5 5.0821 -3.2833 3.8564 C.2 1 noname -0.0223 9 C6 4.3807 -6.8804 2.1229 C.3 1 noname -0.0521 10 C7 6.0186 -0.6631 3.0451 C.2 1 noname -0.0121 11 C8 4.1484 -2.2699 3.4881 C.2 1 noname -0.0121 12 C9 4.6124 -0.9564 3.0795 C.2 1 noname -0.0185 13 C10 3.6773 0.0654 2.6927 C.2 1 noname 0.0741 14 N3 2.3534 -0.2367 2.7076 N.2 1 noname -0.2279 15 N4 4.0058 1.3424 2.3066 N.2 1 noname -0.2405 16 C11 1.3591 0.6344 2.4209 C.2 1 noname 0.0586 17 C12 3.0532 2.2551 1.9341 C.2 1 noname 0.0443 18 N5 0.0841 0.1708 2.6633 N.3 1 noname -0.0871 19 C13 1.7198 1.9393 2.0078 C.2 1 noname 0.0162 20 C14 3.1986 3.6034 1.3972 C.3 1 noname 0.1086 21 C15 -0.7676 -0.3579 1.5971 C.3 1 noname 0.0365 22 C16 -0.3169 0.0614 4.0620 C.3 1 noname 0.0284 23 C17 0.8951 3.0835 1.6340 C.3 1 noname 0.0781 24 O2 1.8448 4.0460 1.1345 O.3 1 noname -0.3639 25 C18 3.9978 3.5501 0.0880 C.3 1 noname -0.0155 26 C19 3.9050 4.5462 2.3799 C.3 1 noname -0.0300 27 C20 -1.4939 -1.6894 2.0163 C.3 1 noname 0.0625 28 C21 0.0775 -0.6098 0.3468 C.3 1 noname -0.0469 29 C22 -0.6114 -1.4263 4.4133 C.3 1 noname 0.0599 30 C23 3.2580 2.6749 -0.9258 C.3 1 noname -0.0383 31 O3 -1.0654 -2.2590 3.2913 O.3 1 noname -0.3783 32 C24 4.0547 2.6217 -2.2309 C.3 1 noname -0.0500 33 C25 4.1075 1.4454 -1.2540 C.3 1 noname -0.0500 34 H1 8.2483 -3.6296 4.5610 H 1 noname 0.1384 35 H2 5.1159 -4.9387 3.5738 H 1 noname 0.1323 36 H3 6.4583 -6.5343 1.7589 H 1 noname 0.0430 37 H4 6.0376 -7.5311 3.3061 H 1 noname 0.0430 38 H5 8.0370 -1.4652 3.3906 H 1 noname 0.0639 39 H6 4.7436 -4.2728 4.1636 H 1 noname 0.0639 40 H7 3.7064 -6.9596 2.9756 H 1 noname 0.0243 41 H8 4.1022 -6.0170 1.5186 H 1 noname 0.0243 42 H9 4.3101 -7.7848 1.5186 H 1 noname 0.0243 43 H10 6.3663 0.3240 2.7405 H 1 noname 0.0630 44 H11 3.0831 -2.4986 3.5187 H 1 noname 0.0630 45 H12 -1.4960 0.4335 1.4207 H 1 noname 0.0492 46 H13 0.5522 0.3747 4.6405 H 1 noname 0.0459 47 H14 -1.2529 0.6143 4.1418 H 1 noname 0.0459 48 H15 0.2563 2.7843 0.8030 H 1 noname 0.0620 49 H16 0.4522 3.4934 2.5417 H 1 noname 0.0620 50 H17 4.0062 4.5616 -0.3181 H 1 noname 0.0303 51 H18 4.9373 3.0449 0.3120 H 1 noname 0.0303 52 H19 3.6775 4.2427 3.4018 H 1 noname 0.0264 53 H20 4.9819 4.4993 2.2180 H 1 noname 0.0264 54 H21 3.5573 5.5665 2.2180 H 1 noname 0.0264 55 H22 -2.5434 -1.4425 2.1766 H 1 noname 0.0582 56 H23 -1.2181 -2.4468 1.2826 H 1 noname 0.0582 57 H24 0.1835 -1.6833 0.1901 H 1 noname 0.0247 58 H25 -0.4117 -0.1628 -0.5186 H 1 noname 0.0247 59 H26 1.0629 -0.1628 0.4783 H 1 noname 0.0247 60 H27 0.3381 -1.8703 4.7124 H 1 noname 0.0580 61 H28 -1.4535 -1.4229 5.1053 H 1 noname 0.0580 62 H29 2.2171 2.8526 -0.6555 H 1 noname 0.0304 63 H30 3.4686 2.4582 -3.1353 H 1 noname 0.0269 64 H31 4.9467 3.2472 -2.2652 H 1 noname 0.0269 65 H32 5.0321 1.3452 -0.6855 H 1 noname 0.0269 66 H33 3.5541 0.5561 -1.5556 H 1 noname 0.0269 @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 21 18 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 21 28 1 30 22 29 1 31 23 24 1 32 25 30 1 33 27 31 1 34 29 31 1 35 30 32 1 36 30 33 1 37 32 33 1 38 3 34 1 39 4 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 21 45 1 50 22 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 @SUBSTRUCTURE 1 noname 1