@MOLECULE 174537 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 6.1202 5.8837 -1.0715 O.2 1 noname -0.2964 2 C1 5.7612 5.9331 0.1249 C.2 1 noname 0.0407 3 N1 5.1876 4.8656 0.6968 N.3 1 noname -0.0703 4 C2 5.9669 7.1537 0.8990 C.3 1 noname 0.0097 5 C3 5.5245 3.5670 0.2628 C.3 1 noname 0.0306 6 C4 4.2471 5.0410 1.7326 C.3 1 noname -0.0054 7 C5 4.7705 2.5846 1.0361 C.2 1 noname -0.0396 8 C6 3.4908 2.1330 0.5996 C.2 1 noname -0.0250 9 C7 5.2942 2.0470 2.2539 C.2 1 noname -0.0426 10 C8 2.7520 1.1601 1.3710 C.2 1 noname -0.0272 11 C9 4.6036 1.0778 3.0466 C.2 1 noname -0.0505 12 C10 1.4553 0.7792 0.9088 C.2 1 noname 0.0303 13 C11 3.3291 0.6338 2.5915 C.2 1 noname -0.0331 14 N2 1.1563 0.8274 -0.4399 N.2 1 noname -0.2030 15 C12 0.4192 0.4003 1.8259 C.2 1 noname -0.0090 16 C13 -0.0666 0.5478 -0.9636 C.2 1 noname 0.0515 17 C14 -0.8448 0.0786 1.3374 C.2 1 noname -0.0133 18 N3 -0.3379 0.6817 -2.2992 N.2 1 noname -0.2299 19 C15 -1.0860 0.1457 -0.0597 C.2 1 noname -0.0105 20 C16 -1.5771 0.4119 -2.8206 C.2 1 noname 0.0954 21 C17 -2.3346 -0.1338 -0.6371 C.2 1 noname 0.0567 22 N4 -2.5218 0.0004 -1.9574 N.2 1 noname -0.2366 23 N5 -2.0016 0.5404 -4.1175 N.3 1 noname -0.0528 24 N6 -3.4299 -0.4143 0.0345 N.3 1 noname -0.0852 25 C18 -1.6598 1.7373 -4.8657 C.3 1 noname 0.0380 26 C19 -2.9423 -0.4396 -4.6622 C.3 1 noname 0.0299 27 C20 -3.7589 -1.7708 0.3512 C.3 1 noname 0.0365 28 C21 -4.3110 0.6921 0.2065 C.3 1 noname 0.0284 29 C22 -2.8927 2.3372 -5.6184 C.3 1 noname 0.0625 30 C23 -0.5627 1.4782 -5.9111 C.3 1 noname -0.0468 31 C24 -4.2531 0.2642 -5.1246 C.3 1 noname 0.0600 32 C25 -5.3111 -2.0151 0.3211 C.3 1 noname 0.0625 33 C26 -3.2149 -2.1168 1.7388 C.3 1 noname -0.0469 34 C27 -5.6287 0.3464 -0.5662 C.3 1 noname 0.0599 35 O2 -4.1727 1.7153 -5.2878 O.3 1 noname -0.3783 36 O3 -6.0964 -1.0467 -0.4586 O.3 1 noname -0.3783 37 H1 5.9275 6.9201 1.9630 H 1 noname 0.0324 38 H2 6.9409 7.5783 0.6560 H 1 noname 0.0324 39 H3 5.1857 7.8740 0.6560 H 1 noname 0.0324 40 H4 5.1874 3.4955 -0.7713 H 1 noname 0.0486 41 H5 6.5789 3.4307 0.5031 H 1 noname 0.0486 42 H6 3.9188 4.0665 2.0941 H 1 noname 0.0399 43 H7 4.7066 5.5960 2.5505 H 1 noname 0.0399 44 H8 3.3888 5.5960 1.3539 H 1 noname 0.0399 45 H9 3.0764 2.5324 -0.3261 H 1 noname 0.0633 46 H10 6.2696 2.3937 2.5954 H 1 noname 0.0626 47 H11 5.0352 0.6895 3.9691 H 1 noname 0.0622 48 H12 2.7935 -0.1116 3.1794 H 1 noname 0.0629 49 H13 0.5935 0.3566 2.9009 H 1 noname 0.0645 50 H14 -1.6286 -0.2195 2.0337 H 1 noname 0.0632 51 H15 -1.2974 2.3870 -4.0690 H 1 noname 0.0493 52 H16 -2.4559 -0.8480 -5.5480 H 1 noname 0.0459 53 H17 -3.1949 -1.0945 -3.8283 H 1 noname 0.0459 54 H18 -3.2517 -2.3427 -0.4258 H 1 noname 0.0492 55 H19 -4.5293 0.7341 1.2736 H 1 noname 0.0459 56 H20 -3.8263 1.5361 -0.2843 H 1 noname 0.0459 57 H21 -2.9998 3.3684 -5.2819 H 1 noname 0.0582 58 H22 -2.7543 2.1212 -6.6778 H 1 noname 0.0582 59 H23 0.3766 1.2564 -5.4047 H 1 noname 0.0247 60 H24 -0.8481 0.6312 -6.5349 H 1 noname 0.0247 61 H25 -0.4389 2.3635 -6.5349 H 1 noname 0.0247 62 H26 -4.4689 -0.1047 -6.1273 H 1 noname 0.0580 63 H27 -4.9807 0.1263 -4.3248 H 1 noname 0.0580 64 H28 -5.4696 -2.9617 -0.1955 H 1 noname 0.0582 65 H29 -5.6689 -1.8850 1.3425 H 1 noname 0.0582 66 H30 -3.1706 -3.2000 1.8519 H 1 noname 0.0247 67 H31 -2.2148 -1.6984 1.8516 H 1 noname 0.0247 68 H32 -3.8719 -1.6984 2.5013 H 1 noname 0.0247 69 H33 -6.4235 0.9300 -0.1015 H 1 noname 0.0580 70 H34 -5.4092 0.4717 -1.6265 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 5 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 1 12 10 13 2 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 4 37 1 42 4 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 6 44 1 49 8 45 1 50 9 46 1 51 11 47 1 52 13 48 1 53 15 49 1 54 17 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 @SUBSTRUCTURE 1 noname 1