@MOLECULE 174724 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 2.5324 3.7649 -2.3948 O.3 1 noname -0.3783 2 C1 1.4815 3.8828 -1.3900 C.3 1 noname 0.0625 3 C2 2.4046 2.6969 -3.3977 C.3 1 noname 0.0600 4 C3 1.2632 2.5243 -0.6517 C.3 1 noname 0.0380 5 C4 1.7596 1.3829 -2.8554 C.3 1 noname 0.0299 6 N1 1.8872 1.4147 -1.4160 N.3 1 noname -0.0528 7 C5 1.7162 2.7828 0.8053 C.3 1 noname -0.0468 8 C6 2.6301 0.4083 -0.8684 C.2 1 noname 0.0954 9 N2 3.8637 0.0673 -1.3536 N.2 1 noname -0.2300 10 N3 2.1509 -0.2470 0.2116 N.2 1 noname -0.2366 11 C7 4.6407 -0.8540 -0.7369 C.2 1 noname 0.0514 12 C8 2.8383 -1.2046 0.8695 C.2 1 noname 0.0567 13 N4 5.9025 -1.1294 -1.2166 N.2 1 noname -0.2040 14 C9 4.1590 -1.5256 0.4352 C.2 1 noname -0.0113 15 N5 2.1293 -1.8388 1.8757 N.3 1 noname -0.0852 16 C10 6.7428 -2.0354 -0.6236 C.2 1 noname 0.0301 17 C11 5.0218 -2.4721 1.0514 C.2 1 noname -0.0134 18 C12 2.2856 -1.5058 3.2935 C.3 1 noname 0.0365 19 C13 1.1099 -2.8019 1.4721 C.3 1 noname 0.0284 20 C14 8.0049 -2.2686 -1.1572 C.2 1 noname -0.0382 21 C15 6.3206 -2.7340 0.5359 C.2 1 noname -0.0099 22 C16 0.9353 -1.4579 4.0711 C.3 1 noname 0.0625 23 C17 3.2197 -2.5205 3.9559 C.3 1 noname -0.0469 24 C18 -0.2875 -2.3470 1.9748 C.3 1 noname 0.0599 25 C19 8.6730 -1.2530 -1.8313 C.2 1 noname -0.0113 26 C20 8.5990 -3.5173 -1.0167 C.2 1 noname -0.0221 27 O2 -0.2559 -1.5665 3.2280 O.3 1 noname -0.3783 28 C21 9.9352 -1.4862 -2.3649 C.2 1 noname -0.0052 29 C22 9.8612 -3.7506 -1.5502 C.2 1 noname -0.0188 30 C23 10.5292 -2.7350 -2.2243 C.2 1 noname 0.0214 31 C24 10.6369 -0.4195 -3.0729 C.3 1 noname 0.0708 32 O3 11.7551 -2.9615 -2.7425 O.3 1 noname -0.2736 33 O4 10.8961 -0.8283 -4.4079 O.3 1 noname -0.3914 34 C25 12.7442 -2.6454 -1.7740 C.3 1 noname 0.0423 35 H1 1.8610 4.5986 -0.6608 H 1 noname 0.0582 36 H2 0.5731 4.1049 -1.9500 H 1 noname 0.0582 37 H3 1.7202 3.1011 -4.1436 H 1 noname 0.0580 38 H4 3.4309 2.4553 -3.6738 H 1 noname 0.0580 39 H5 0.2489 2.1269 -0.6161 H 1 noname 0.0493 40 H6 0.6901 1.4100 -3.0639 H 1 noname 0.0459 41 H7 2.3594 0.5375 -3.1925 H 1 noname 0.0459 42 H8 1.8735 1.8303 1.3114 H 1 noname 0.0247 43 H9 2.6469 3.3501 0.8013 H 1 noname 0.0247 44 H10 0.9472 3.3501 1.3297 H 1 noname 0.0247 45 H11 4.6806 -3.0080 1.9371 H 1 noname 0.0632 46 H12 2.7248 -0.5083 3.2767 H 1 noname 0.0492 47 H13 1.0959 -2.7721 0.3826 H 1 noname 0.0459 48 H14 1.3627 -3.7278 1.9888 H 1 noname 0.0459 49 H15 6.9791 -3.4555 1.0196 H 1 noname 0.0645 50 H16 0.9023 -2.3449 4.7037 H 1 noname 0.0582 51 H17 0.8622 -0.4665 4.5183 H 1 noname 0.0582 52 H18 3.1403 -2.4341 5.0395 H 1 noname 0.0247 53 H19 2.9375 -3.5278 3.6499 H 1 noname 0.0247 54 H20 4.2470 -2.3223 3.6499 H 1 noname 0.0247 55 H21 -0.6803 -1.6573 1.2278 H 1 noname 0.0580 56 H22 -0.8407 -3.2522 2.2252 H 1 noname 0.0580 57 H23 8.2072 -0.2738 -1.9415 H 1 noname 0.0634 58 H24 8.0751 -4.3137 -0.4881 H 1 noname 0.0630 59 H25 10.3270 -4.7298 -1.4400 H 1 noname 0.0650 60 H26 9.9544 0.4278 -3.1395 H 1 noname 0.0615 61 H27 11.6094 -0.2998 -2.5954 H 1 noname 0.0615 62 H28 10.9049 -1.7872 -4.4529 H 1 noname 0.2105 63 H29 12.3296 -2.7779 -0.7747 H 1 noname 0.0535 64 H30 13.6021 -3.3056 -1.9019 H 1 noname 0.0535 65 H31 13.0602 -1.6101 -1.9019 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 2 35 1 40 2 36 1 41 3 37 1 42 3 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 7 42 1 47 7 43 1 48 7 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 19 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 23 54 1 59 24 55 1 60 24 56 1 61 25 57 1 62 26 58 1 63 29 59 1 64 31 60 1 65 31 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 34 65 1 @SUBSTRUCTURE 1 noname 1