@MOLECULE 178307 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 3.0180 4.7621 -3.2425 O.2 1 noname -0.2883 2 C1 2.6492 5.8679 -2.7912 C.2 1 noname 0.0384 3 N1 2.3139 7.0389 -3.6268 N.3 1 noname -0.0608 4 C2 2.4897 6.1770 -1.3262 C.2 1 noname 0.0425 5 C3 3.6126 7.7053 -3.8434 C.3 1 noname 0.0353 6 C4 1.0468 7.4294 -4.1062 C.3 1 noname 0.0034 7 C5 3.4524 7.0395 -0.7562 C.2 1 noname 0.1077 8 C6 1.4760 5.6302 -0.4752 C.2 1 noname 0.0739 9 C7 4.1522 8.4405 -2.5790 C.3 1 noname 0.0843 10 C8 0.3817 8.3602 -3.0902 C.3 1 noname -0.0519 11 O2 4.5056 7.5374 -1.4982 O.3 1 noname -0.2253 12 N2 3.4149 7.3249 0.5803 N.2 1 noname -0.2063 13 N3 1.5694 5.9758 0.8503 N.2 1 noname -0.2351 14 C9 0.3919 4.7643 -0.8980 C.2 1 noname -0.0273 15 C10 5.3719 9.2820 -2.9599 C.3 1 noname -0.0342 16 C11 3.0047 9.3095 -2.0601 C.3 1 noname -0.0342 17 C12 2.4801 6.8016 1.4175 C.2 1 noname 0.1043 18 C13 -0.5189 4.2843 0.1073 C.2 1 noname -0.0200 19 C14 0.2444 4.3998 -2.2878 C.2 1 noname -0.0200 20 N4 2.3316 7.1182 2.7590 N.3 1 noname -0.0489 21 C15 -1.5487 3.4200 -0.3035 C.2 1 noname -0.0248 22 C16 -0.7644 3.5592 -2.7269 C.2 1 noname -0.0248 23 C17 2.3730 8.4492 3.3150 C.3 1 noname 0.0412 24 C18 1.6892 6.2265 3.6871 C.3 1 noname 0.0412 25 C19 -1.6251 3.0971 -1.7218 C.2 1 noname -0.0064 26 C20 3.2359 8.4777 4.6417 C.3 1 noname 0.0628 27 C21 0.8596 8.5489 3.6299 C.3 1 noname -0.0332 28 C22 2.5712 6.0888 4.9850 C.3 1 noname 0.0628 29 C23 0.4110 7.0778 3.8961 C.3 1 noname -0.0332 30 N5 -2.5371 2.3170 -2.3286 N.3 1 noname -0.1235 31 O3 2.8193 7.4126 5.5685 O.3 1 noname -0.3780 32 C24 -3.7782 2.2835 -1.7394 C.2 1 noname 0.1259 33 O4 -3.9726 3.0704 -0.7878 O.2 1 noname -0.2531 34 N6 -4.8353 1.4618 -2.0981 N.3 1 noname -0.0969 35 C25 -5.9888 1.5432 -1.3683 C.2 1 noname 0.0562 36 N7 -6.9735 0.7133 -1.8470 N.2 1 noname -0.1945 37 C26 -6.2089 2.3896 -0.2143 C.2 1 noname 0.0323 38 C27 -8.2083 0.6324 -1.2764 C.2 1 noname 0.0635 39 C28 -7.4812 2.3049 0.3710 C.2 1 noname 0.0238 40 N8 -8.3925 1.4444 -0.1855 N.2 1 noname -0.2224 41 H1 4.3092 6.8959 -4.0617 H 1 noname 0.0465 42 H2 3.4128 8.4697 -4.5943 H 1 noname 0.0465 43 H3 1.2450 8.0018 -5.0124 H 1 noname 0.0433 44 H4 0.4625 6.5108 -4.1587 H 1 noname 0.0433 45 H5 0.6205 8.0260 -2.0805 H 1 noname 0.0243 46 H6 0.7496 9.3763 -3.2331 H 1 noname 0.0243 47 H7 -0.6987 8.3415 -3.2331 H 1 noname 0.0243 48 H8 5.8721 9.6272 -2.0551 H 1 noname 0.0260 49 H9 6.0616 8.6767 -3.5480 H 1 noname 0.0260 50 H10 5.0508 10.1418 -3.5480 H 1 noname 0.0260 51 H11 3.0101 9.3054 -0.9701 H 1 noname 0.0260 52 H12 3.1306 10.3305 -2.4202 H 1 noname 0.0260 53 H13 2.0560 8.9115 -2.4202 H 1 noname 0.0260 54 H14 -0.4308 4.5689 1.1558 H 1 noname 0.0630 55 H15 0.9305 4.7792 -3.0451 H 1 noname 0.0630 56 H16 -2.2466 3.0236 0.4341 H 1 noname 0.0639 57 H17 -0.8720 3.2841 -3.7762 H 1 noname 0.0639 58 H18 2.8012 9.1934 2.6434 H 1 noname 0.0496 59 H19 1.5335 5.2116 3.3211 H 1 noname 0.0496 60 H20 4.2641 8.2348 4.3737 H 1 noname 0.0583 61 H21 3.0138 9.4096 5.1617 H 1 noname 0.0583 62 H22 0.7517 9.1055 4.5609 H 1 noname 0.0284 63 H23 0.3562 8.8943 2.7270 H 1 noname 0.0284 64 H24 1.9872 5.5489 5.7304 H 1 noname 0.0583 65 H25 3.5508 5.7162 4.6856 H 1 noname 0.0583 66 H26 -0.3013 6.8000 3.1192 H 1 noname 0.0284 67 H27 0.1301 6.9991 4.9464 H 1 noname 0.0284 68 H28 -2.3076 1.7962 -3.1629 H 1 noname 0.1385 69 H29 -4.7666 0.8183 -2.8735 H 1 noname 0.1400 70 H30 -5.4523 3.0592 0.1946 H 1 noname 0.0672 71 H31 -8.9853 -0.0280 -1.6612 H 1 noname 0.1061 72 H32 -7.7570 2.8975 1.2433 H 1 noname 0.0840 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 31 1 36 30 32 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 10 45 1 51 10 46 1 52 10 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 16 51 1 57 16 52 1 58 16 53 1 59 18 54 1 60 19 55 1 61 21 56 1 62 22 57 1 63 23 58 1 64 24 59 1 65 26 60 1 66 26 61 1 67 27 62 1 68 27 63 1 69 28 64 1 70 28 65 1 71 29 66 1 72 29 67 1 73 30 68 1 74 34 69 1 75 37 70 1 76 38 71 1 77 39 72 1 @SUBSTRUCTURE 1 noname 1