@MOLECULE 222649 71 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.3443 0.7801 4.3834 O.2 1 noname -0.2543 2 C1 2.9644 1.7744 3.9483 C.2 1 noname 0.1209 3 N1 3.8352 2.4302 4.8247 N.3 1 noname -0.1191 4 N2 2.7381 2.1486 2.6263 N.3 1 noname -0.1236 5 C2 3.9403 1.9538 6.0973 C.2 1 noname 0.0089 6 C3 1.7883 1.4820 1.9312 C.2 1 noname -0.0045 7 C4 4.8760 2.6589 6.9049 C.2 1 noname 0.0282 8 C5 3.2339 0.8480 6.7006 C.2 1 noname -0.0087 9 C6 2.0946 1.4456 0.5412 C.2 1 noname -0.0220 10 C7 0.6107 0.8527 2.5045 C.2 1 noname -0.0220 11 N3 5.0246 2.2242 8.1874 N.2 1 noname -0.2242 12 C8 3.3958 0.4034 8.0348 C.2 1 noname 0.0042 13 C9 1.2062 0.7594 -0.3117 C.2 1 noname -0.0130 14 C10 -0.2642 0.1592 1.6529 C.2 1 noname -0.0130 15 C11 4.3500 1.1718 8.7536 C.2 1 noname 0.0351 16 C12 0.0414 0.1189 0.2490 C.2 1 noname -0.0182 17 N4 4.6008 0.8575 10.0319 N.3 1 noname -0.1150 18 C13 -0.8616 -0.5711 -0.6004 C.2 1 noname 0.0661 19 C14 4.9729 1.8118 10.8959 C.2 1 noname 0.1331 20 N5 -1.9435 -1.2021 -0.0633 N.2 1 noname -0.2063 21 N6 -0.7493 -0.6377 -1.9597 N.2 1 noname -0.2021 22 O2 5.2068 1.5186 12.0883 O.2 1 noname -0.2760 23 C15 5.1052 3.1940 10.4445 C.3 1 noname 0.0099 24 C16 -2.8881 -1.8432 -0.7966 C.2 1 noname 0.0833 25 C17 -1.6317 -1.2876 -2.7819 C.2 1 noname 0.0903 26 N7 -3.9573 -2.2601 -0.0702 N.3 1 noname -0.0791 27 C18 -2.7586 -1.9260 -2.2109 C.2 1 noname 0.0826 28 C19 -1.4236 -1.3195 -4.1558 C.2 1 noname 0.1305 29 C20 -4.0319 -3.6227 0.4204 C.3 1 noname 0.0282 30 C21 -4.8802 -1.2242 0.3400 C.3 1 noname 0.0282 31 O3 -3.6639 -2.5800 -2.9694 O.3 1 noname -0.2492 32 O4 -0.2605 -1.2868 -4.6127 O.2 1 noname -0.2433 33 O5 -2.4775 -1.3859 -4.9968 O.3 1 noname -0.1973 34 C22 -4.6097 -3.6942 1.8727 C.3 1 noname 0.0599 35 C23 -4.8183 -1.1445 1.8903 C.3 1 noname 0.0599 36 C24 -3.2749 -3.9390 -3.1045 C.3 1 noname 0.0508 37 C25 -2.2649 -1.4185 -6.4005 C.3 1 noname 0.0540 38 O6 -4.6756 -2.4212 2.5913 O.3 1 noname -0.3786 39 C26 -4.3009 -4.6801 -3.9641 C.3 1 noname -0.0410 40 C27 -3.6136 -1.4929 -7.1190 C.3 1 noname -0.0409 41 H1 4.3786 3.2337 4.5434 H 1 noname 0.1385 42 H2 3.2549 2.8920 2.1786 H 1 noname 0.1385 43 H3 5.4617 3.5075 6.5514 H 1 noname 0.0857 44 H4 2.5134 0.2992 6.0940 H 1 noname 0.0641 45 H5 2.9852 1.9300 0.1409 H 1 noname 0.0639 46 H6 0.3845 0.9008 3.5697 H 1 noname 0.0639 47 H7 2.8472 -0.4365 8.4610 H 1 noname 0.0656 48 H8 1.4154 0.7248 -1.3809 H 1 noname 0.0630 49 H9 -1.1469 -0.3293 2.0657 H 1 noname 0.0630 50 H10 4.5092 -0.0986 10.3441 H 1 noname 0.1386 51 H11 5.1684 3.8542 11.3095 H 1 noname 0.0324 52 H12 6.0089 3.2950 9.8435 H 1 noname 0.0324 53 H13 4.2371 3.4646 9.8435 H 1 noname 0.0324 54 H14 -4.7421 -4.1185 -0.2414 H 1 noname 0.0459 55 H15 -2.9966 -3.9612 0.4607 H 1 noname 0.0459 56 H16 -4.4897 -0.2922 -0.0686 H 1 noname 0.0459 57 H17 -5.8724 -1.5720 0.0523 H 1 noname 0.0459 58 H18 -5.6514 -4.0018 1.7818 H 1 noname 0.0580 59 H19 -3.9135 -4.2940 2.4589 H 1 noname 0.0580 60 H20 -3.9063 -0.6011 2.1375 H 1 noname 0.0580 61 H21 -5.7853 -0.7653 2.2209 H 1 noname 0.0580 62 H22 -2.3305 -3.9184 -3.6483 H 1 noname 0.0569 63 H23 -3.3150 -4.3544 -2.0975 H 1 noname 0.0569 64 H24 -1.8033 -0.4623 -6.6469 H 1 noname 0.0570 65 H25 -1.7286 -2.3479 -6.5918 H 1 noname 0.0570 66 H26 -5.0126 -5.1942 -3.3181 H 1 noname 0.0254 67 H27 -4.8317 -3.9656 -4.5933 H 1 noname 0.0254 68 H28 -3.7894 -5.4085 -4.5933 H 1 noname 0.0254 69 H29 -4.4158 -1.5372 -6.3824 H 1 noname 0.0254 70 H30 -3.7420 -0.6086 -7.7433 H 1 noname 0.0254 71 H31 -3.6439 -2.3859 -7.7433 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 15 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 24 26 1 28 24 27 2 29 25 28 1 30 25 27 1 31 26 29 1 32 26 30 1 33 27 31 1 34 28 32 2 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 33 37 1 40 34 38 1 41 35 38 1 42 36 39 1 43 37 40 1 44 3 41 1 45 4 42 1 46 7 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 12 47 1 51 13 48 1 52 14 49 1 53 17 50 1 54 23 51 1 55 23 52 1 56 23 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 34 58 1 62 34 59 1 63 35 60 1 64 35 61 1 65 36 62 1 66 36 63 1 67 37 64 1 68 37 65 1 69 39 66 1 70 39 67 1 71 39 68 1 72 40 69 1 73 40 70 1 74 40 71 1 @SUBSTRUCTURE 1 noname 1