@MOLECULE 222563 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 4.3787 -2.0296 2.8327 O.2 1 noname -0.2543 2 C1 5.1580 -1.0528 2.7994 C.2 1 noname 0.1210 3 N1 6.3498 -1.1490 3.5252 N.3 1 noname -0.1180 4 N2 4.7767 0.0519 2.0425 N.3 1 noname -0.1236 5 C2 6.5776 -2.2918 4.2322 C.2 1 noname 0.0128 6 C3 3.5467 0.0422 1.4795 C.2 1 noname -0.0045 7 C4 7.8297 -2.3158 4.9078 C.2 1 noname 0.0221 8 C5 5.7207 -3.4464 4.3679 C.2 1 noname -0.0159 9 C6 3.5250 0.7949 0.2712 C.2 1 noname -0.0220 10 C7 2.3860 -0.6575 2.0035 C.2 1 noname -0.0220 11 N3 8.1124 -3.4364 5.6291 N.2 1 noname -0.2473 12 C8 6.0239 -4.6069 5.1199 C.2 1 noname -0.0194 13 C9 2.3129 0.8550 -0.4462 C.2 1 noname -0.0130 14 C10 1.1845 -0.6056 1.2787 C.2 1 noname -0.0130 15 C11 7.2931 -4.5302 5.7530 C.2 1 noname -0.0041 16 C12 1.1581 0.1524 0.0578 C.2 1 noname -0.0182 17 C13 -0.0681 0.2092 -0.6537 C.2 1 noname 0.0661 18 N4 -1.1480 -0.4820 -0.1919 N.2 1 noname -0.2063 19 N5 -0.2728 0.9430 -1.7870 N.2 1 noname -0.2021 20 C14 -2.3737 -0.4495 -0.7730 C.2 1 noname 0.0833 21 C15 -1.4622 1.0134 -2.4635 C.2 1 noname 0.0903 22 N6 -3.3379 -1.0825 -0.0560 N.3 1 noname -0.0791 23 C16 -2.5789 0.3017 -1.9636 C.2 1 noname 0.0826 24 C17 -1.5705 1.7721 -3.6232 C.2 1 noname 0.1305 25 C18 -3.7067 -2.4516 -0.3601 C.3 1 noname 0.0282 26 C19 -3.8027 -0.3856 1.1236 C.3 1 noname 0.0282 27 O2 -3.7771 0.3341 -2.5847 O.3 1 noname -0.2492 28 O3 -0.5753 1.9280 -4.3633 O.2 1 noname -0.2433 29 O4 -2.7506 2.3405 -3.9501 O.3 1 noname -0.1973 30 C20 -3.9564 -3.2948 0.9340 C.3 1 noname 0.0599 31 C21 -3.3912 -1.2423 2.3526 C.3 1 noname 0.0599 32 C22 -3.8465 -0.7192 -3.5345 C.3 1 noname 0.0508 33 C23 -2.8613 3.1156 -5.1348 C.3 1 noname 0.0540 34 O5 -3.4875 -2.6927 2.1824 O.3 1 noname -0.3786 35 C24 -5.2045 -0.6825 -4.2384 C.3 1 noname -0.0410 36 C25 -4.2921 3.6407 -5.2688 C.3 1 noname -0.0409 37 H1 7.0340 -0.4062 3.5387 H 1 noname 0.1385 38 H2 5.3827 0.8479 1.9039 H 1 noname 0.1385 39 H3 8.5513 -1.4995 4.8738 H 1 noname 0.0856 40 H4 4.7580 -3.4415 3.8566 H 1 noname 0.0640 41 H5 4.4124 1.3112 -0.0947 H 1 noname 0.0639 42 H6 2.4166 -1.2193 2.9371 H 1 noname 0.0639 43 H7 5.3549 -5.4635 5.2022 H 1 noname 0.0639 44 H8 2.2696 1.4320 -1.3699 H 1 noname 0.0630 45 H9 0.3059 -1.1335 1.6496 H 1 noname 0.0630 46 H10 7.6577 -5.3542 6.3663 H 1 noname 0.0839 47 H11 -4.6558 -2.3731 -0.8904 H 1 noname 0.0459 48 H12 -2.8346 -2.8698 -0.8627 H 1 noname 0.0459 49 H13 -3.2500 0.5532 1.1575 H 1 noname 0.0459 50 H14 -4.8908 -0.3754 1.0596 H 1 noname 0.0459 51 H15 -5.0368 -3.3625 1.0615 H 1 noname 0.0580 52 H16 -3.3611 -4.2028 0.8373 H 1 noname 0.0580 53 H17 -2.3285 -1.0627 2.5149 H 1 noname 0.0580 54 H18 -4.1087 -1.0181 3.1420 H 1 noname 0.0580 55 H19 -3.0771 -0.4955 -4.2735 H 1 noname 0.0569 56 H20 -3.7925 -1.6394 -2.9529 H 1 noname 0.0569 57 H21 -2.2006 3.9697 -4.9862 H 1 noname 0.0570 58 H22 -2.6782 2.4212 -5.9548 H 1 noname 0.0570 59 H23 -5.9996 -0.6610 -3.4931 H 1 noname 0.0254 60 H24 -5.2666 0.2095 -4.8618 H 1 noname 0.0254 61 H25 -5.3147 -1.5698 -4.8618 H 1 noname 0.0254 62 H26 -4.7164 3.7964 -4.2770 H 1 noname 0.0254 63 H27 -4.2829 4.5854 -5.8125 H 1 noname 0.0254 64 H28 -4.8962 2.9144 -5.8125 H 1 noname 0.0254 @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 2 31 24 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 29 33 1 36 30 34 1 37 31 34 1 38 32 35 1 39 33 36 1 40 3 37 1 41 4 38 1 42 7 39 1 43 8 40 1 44 9 41 1 45 10 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 33 57 1 61 33 58 1 62 35 59 1 63 35 60 1 64 35 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1