@MOLECULE 174632 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 6.0088 2.8932 -4.5552 O.2 1 noname -0.2974 2 C1 5.4485 2.2396 -3.6489 C.2 1 noname 0.0341 3 N1 5.4549 0.9001 -3.6868 N.3 1 noname -0.0899 4 C2 4.7871 2.9356 -2.5490 C.3 1 noname 0.0349 5 C3 5.4536 2.5219 -1.1934 C.3 1 noname -0.0287 6 C4 3.2374 2.8114 -2.7106 C.3 1 noname -0.0287 7 C5 4.5346 1.7735 -0.1684 C.3 1 noname 0.0067 8 C6 2.4805 2.4763 -1.3921 C.3 1 noname 0.0067 9 N2 3.2143 1.4576 -0.6773 N.3 1 noname -0.0578 10 C7 2.7041 0.1960 -0.6168 C.2 1 noname 0.0951 11 N3 2.1453 -0.3639 -1.7087 N.2 1 noname -0.2307 12 N4 2.7453 -0.5514 0.5068 N.2 1 noname -0.2373 13 C8 1.6551 -1.6288 -1.7343 C.2 1 noname 0.0512 14 C9 2.2323 -1.8087 0.5760 C.2 1 noname 0.0565 15 N5 1.1724 -2.1167 -2.9121 N.2 1 noname -0.2040 16 C10 1.6773 -2.4356 -0.5631 C.2 1 noname -0.0118 17 N6 2.2431 -2.3198 1.8055 N.3 1 noname -0.0853 18 C11 0.6913 -3.3960 -3.0316 C.2 1 noname 0.0301 19 C12 1.1575 -3.7650 -0.6614 C.2 1 noname -0.0135 20 C13 3.3766 -3.1131 2.2325 C.3 1 noname 0.0365 21 C14 1.1965 -1.7624 2.6283 C.3 1 noname 0.0284 22 C15 0.2259 -3.8515 -4.2597 C.2 1 noname -0.0382 23 C16 0.6686 -4.2537 -1.9028 C.2 1 noname -0.0099 24 C17 3.5497 -2.9528 3.7593 C.3 1 noname 0.0625 25 C18 4.6394 -2.6222 1.5217 C.3 1 noname -0.0469 26 C19 2.0005 -0.9722 3.7029 C.3 1 noname 0.0599 27 C20 0.7666 -3.3490 -5.4376 C.2 1 noname -0.0113 28 C21 -0.7801 -4.8093 -4.3099 C.2 1 noname -0.0221 29 O2 3.1166 -1.6837 4.3214 O.3 1 noname -0.3783 30 C22 0.3013 -3.8045 -6.6656 C.2 1 noname -0.0052 31 C23 -1.2454 -5.2648 -5.5380 C.2 1 noname -0.0188 32 C24 -0.7048 -4.7624 -6.7158 C.2 1 noname 0.0214 33 C25 0.8692 -3.2767 -7.9028 C.3 1 noname 0.0708 34 O3 -1.1567 -5.2047 -7.9085 O.3 1 noname -0.2736 35 O4 -0.1551 -2.6587 -8.6679 O.3 1 noname -0.3914 36 C26 -0.3923 -6.3296 -8.3168 C.3 1 noname 0.0423 37 H1 4.5826 0.3912 -3.7011 H 1 noname 0.1271 38 H2 6.3319 0.3995 -3.7011 H 1 noname 0.1271 39 H3 4.9794 4.0054 -2.6305 H 1 noname 0.0398 40 H4 6.2294 1.8047 -1.4616 H 1 noname 0.0287 41 H5 5.7228 3.4597 -0.7075 H 1 noname 0.0287 42 H6 2.8893 3.8011 -3.0063 H 1 noname 0.0287 43 H7 3.0749 1.9575 -3.3683 H 1 noname 0.0287 44 H8 4.9884 0.8010 0.0226 H 1 noname 0.0436 45 H9 4.3469 2.4590 0.6580 H 1 noname 0.0436 46 H10 2.5052 3.3587 -0.7527 H 1 noname 0.0436 47 H11 1.5260 2.0202 -1.6550 H 1 noname 0.0436 48 H12 1.1336 -4.4108 0.2164 H 1 noname 0.0632 49 H13 3.1607 -4.1448 1.9547 H 1 noname 0.0492 50 H14 0.6387 -1.0617 2.0071 H 1 noname 0.0459 51 H15 0.6826 -2.5978 3.1037 H 1 noname 0.0459 52 H16 0.2826 -5.2695 -1.9876 H 1 noname 0.0645 53 H17 2.8933 -3.6877 4.2252 H 1 noname 0.0582 54 H18 4.6217 -2.9780 3.9547 H 1 noname 0.0582 55 H19 5.3843 -2.3327 2.2630 H 1 noname 0.0247 56 H20 5.0393 -3.4216 0.8979 H 1 noname 0.0247 57 H21 4.3943 -1.7626 0.8979 H 1 noname 0.0247 58 H22 2.4730 -0.1365 3.1868 H 1 noname 0.0580 59 H23 1.3154 -0.7850 4.5298 H 1 noname 0.0580 60 H24 1.5555 -2.5979 -5.3982 H 1 noname 0.0634 61 H25 -1.2041 -5.2033 -3.3863 H 1 noname 0.0630 62 H26 -2.0343 -6.0159 -5.5773 H 1 noname 0.0650 63 H27 1.5651 -2.4845 -7.6270 H 1 noname 0.0615 64 H28 1.2167 -4.1281 -8.4880 H 1 noname 0.0615 65 H29 -0.8035 -2.2675 -8.0779 H 1 noname 0.2105 66 H30 -0.0306 -6.8618 -7.4370 H 1 noname 0.0535 67 H31 -1.0158 -6.9955 -8.9134 H 1 noname 0.0535 68 H32 0.4564 -5.9950 -8.9134 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 14 16 1 19 15 18 1 20 16 19 2 21 20 17 1 22 17 21 1 23 18 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 2 30 22 28 1 31 24 29 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 30 33 1 37 31 32 1 38 32 34 1 39 33 35 1 40 34 36 1 41 3 37 1 42 3 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 7 45 1 50 8 46 1 51 8 47 1 52 19 48 1 53 20 49 1 54 21 50 1 55 21 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 27 60 1 65 28 61 1 66 31 62 1 67 33 63 1 68 33 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1