@MOLECULE 111727 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 2.6389 2.7487 4.1202 O.2 1 noname -0.2863 2 C1 2.9308 2.0317 3.1388 C.2 1 noname 0.0550 3 N1 2.0713 1.0958 2.7136 N.3 1 noname -0.0617 4 C2 4.2083 2.2140 2.4559 C.3 1 noname 0.1200 5 C3 2.4379 0.2470 1.5372 C.3 1 noname 0.0064 6 C4 0.7676 0.9236 3.4255 C.3 1 noname 0.0064 7 O2 5.2705 1.9912 3.3715 O.3 1 noname -0.3753 8 C5 1.5386 -0.9929 1.2954 C.3 1 noname -0.0341 9 C6 -0.3871 0.3781 2.5451 C.3 1 noname -0.0341 10 C7 6.5130 2.1685 2.7073 C.3 1 noname 0.0362 11 C8 0.0141 -0.7455 1.5327 C.3 1 noname -0.0248 12 C9 -0.5066 -2.1045 2.1109 C.3 1 noname -0.0341 13 C10 -0.5957 -0.2361 0.1821 C.3 1 noname -0.0341 14 C11 -1.1309 -3.0353 1.0383 C.3 1 noname 0.0051 15 C12 -1.7053 -1.1290 -0.4634 C.3 1 noname 0.0051 16 N2 -2.1302 -2.2772 0.3368 N.3 1 noname -0.0900 17 C13 -3.4510 -2.6667 0.5112 C.2 1 noname 0.0563 18 N3 -3.7840 -4.0114 0.4422 N.2 1 noname -0.2405 19 C14 -4.4648 -1.7162 0.8326 C.2 1 noname 0.0226 20 C15 -5.0424 -4.4704 0.7056 C.2 1 noname 0.0409 21 C16 -4.2544 -0.4384 0.8829 C.1 1 noname -0.0112 22 C17 -5.7541 -2.2135 1.1214 C.2 1 noname 0.0318 23 N4 -5.9922 -3.5585 1.0504 N.2 1 noname -0.2612 24 C18 -3.9846 0.7310 0.8872 C.1 1 noname -0.0264 25 C19 -6.8278 -1.2969 1.4939 C.3 1 noname 0.0469 26 C20 -3.7085 1.9876 0.9076 C.2 1 noname -0.0258 27 C21 -7.9718 -1.4146 0.4849 C.3 1 noname -0.0597 28 C22 -3.1592 2.5586 2.0941 C.2 1 noname 0.0130 29 C23 -3.9779 2.7963 -0.2387 C.2 1 noname -0.0243 30 N5 -2.9056 3.9131 2.0642 N.2 1 noname -0.2633 31 C24 -3.7067 4.1930 -0.2361 C.2 1 noname -0.0315 32 C25 -3.1540 4.7249 0.9724 C.2 1 noname 0.0173 33 N6 -2.8723 6.0328 1.0473 N.3 1 noname -0.1209 34 H1 4.2860 1.4314 1.7011 H 1 noname 0.0664 35 H2 4.2717 3.2620 2.1629 H 1 noname 0.0664 36 H3 2.2975 0.8963 0.6731 H 1 noname 0.0435 37 H4 3.4295 -0.1394 1.7732 H 1 noname 0.0435 38 H5 0.9603 0.1645 4.1836 H 1 noname 0.0435 39 H6 0.4761 1.9305 3.7243 H 1 noname 0.0435 40 H7 1.6407 -1.2252 0.2353 H 1 noname 0.0285 41 H8 1.8415 -1.7239 2.0451 H 1 noname 0.0285 42 H9 -1.0845 -0.0881 3.2411 H 1 noname 0.0285 43 H10 -0.7082 1.2227 1.9355 H 1 noname 0.0285 44 H11 7.3068 2.2818 3.4456 H 1 noname 0.0529 45 H12 6.7187 1.2989 2.0832 H 1 noname 0.0529 46 H13 6.4673 3.0610 2.0832 H 1 noname 0.0529 47 H14 0.3723 -2.6307 2.4834 H 1 noname 0.0285 48 H15 -1.3194 -1.8514 2.7917 H 1 noname 0.0285 49 H16 -1.0911 0.7036 0.4265 H 1 noname 0.0285 50 H17 0.2303 -0.2479 -0.5290 H 1 noname 0.0285 51 H18 -0.3645 -3.2740 0.3009 H 1 noname 0.0435 52 H19 -1.6663 -3.8370 1.5470 H 1 noname 0.0435 53 H20 -2.6006 -0.5122 -0.5410 H 1 noname 0.0435 54 H21 -1.2707 -1.5739 -1.3585 H 1 noname 0.0435 55 H22 -5.2814 -5.5320 0.6426 H 1 noname 0.1062 56 H23 -7.2005 -1.6471 2.4565 H 1 noname 0.0329 57 H24 -6.4106 -0.2940 1.4032 H 1 noname 0.0329 58 H25 -8.9177 -1.5118 1.0177 H 1 noname 0.0234 59 H26 -7.9975 -0.5225 -0.1410 H 1 noname 0.0234 60 H27 -7.8154 -2.2931 -0.1410 H 1 noname 0.0234 61 H28 -2.9409 1.9803 2.9918 H 1 noname 0.0853 62 H29 -4.3991 2.3383 -1.1337 H 1 noname 0.0637 63 H30 -3.9098 4.8171 -1.1063 H 1 noname 0.0656 64 H31 -1.9110 6.3415 1.0755 H 1 noname 0.1257 65 H32 -3.6212 6.7099 1.0755 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 11 1 12 11 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 3 26 22 25 1 27 22 23 1 28 24 26 1 29 25 27 1 30 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 10 46 1 50 12 47 1 51 12 48 1 52 13 49 1 53 13 50 1 54 14 51 1 55 14 52 1 56 15 53 1 57 15 54 1 58 20 55 1 59 25 56 1 60 25 57 1 61 27 58 1 62 27 59 1 63 27 60 1 64 28 61 1 65 29 62 1 66 31 63 1 67 33 64 1 68 33 65 1 @SUBSTRUCTURE 1 noname 1