@MOLECULE 50343779 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 5.4854 -10.8688 0.9054 O.2 1 noname -0.2747 2 C1 5.3601 -9.6330 1.0455 C.2 1 noname 0.0382 3 N1 5.6861 -8.8084 0.0408 N.3 1 noname -0.1343 4 N2 4.8998 -9.1329 2.2003 N.3 1 noname -0.0587 5 C2 5.5518 -7.4836 0.1910 C.2 1 noname -0.0036 6 C3 3.9991 -9.8828 2.9841 C.3 1 noname 0.0011 7 C4 5.6920 -6.9090 1.4489 C.2 1 noname -0.0223 8 C5 5.2723 -6.6841 -0.9111 C.2 1 noname -0.0223 9 C6 3.6331 -9.0895 4.2401 C.3 1 noname -0.0521 10 C7 5.5527 -5.5348 1.6046 C.2 1 noname -0.0121 11 C8 5.1330 -5.3099 -0.7554 C.2 1 noname -0.0121 12 C9 5.2732 -4.7352 0.5025 C.2 1 noname -0.0185 13 C10 5.1338 -3.3610 0.6583 C.2 1 noname 0.0740 14 N3 4.8585 -2.5488 -0.4097 N.2 1 noname -0.2281 15 N4 5.2661 -2.7699 1.8806 N.2 1 noname -0.2407 16 C11 4.7075 -1.1881 -0.3189 C.2 1 noname 0.0584 17 C12 5.1213 -1.4312 2.0178 C.2 1 noname 0.0442 18 N5 4.4900 -0.4402 -1.4426 N.3 1 noname -0.0886 19 C13 4.8387 -0.6020 0.9569 C.2 1 noname 0.0160 20 C14 5.2216 -0.6545 3.2271 C.3 1 noname 0.1105 21 C15 3.3059 0.4250 -1.5045 C.3 1 noname 0.0310 22 C16 5.5270 -0.5073 -2.4758 C.3 1 noname 0.0310 23 C17 4.7430 0.7714 1.3969 C.3 1 noname 0.0781 24 O2 4.9675 0.7053 2.8143 O.3 1 noname -0.3639 25 C18 6.6422 -0.7610 3.7852 C.3 1 noname 0.0050 26 C19 4.3026 -1.1646 4.3389 C.3 1 noname -0.0299 27 C20 3.4295 1.5046 -2.6343 C.3 1 noname 0.0713 28 C21 5.3800 0.6480 -3.5270 C.3 1 noname 0.0713 29 C22 7.6372 -0.2278 2.7525 C.3 1 noname 0.0463 30 O3 4.8305 1.8124 -2.8619 O.3 1 noname -0.3721 31 C23 2.9951 0.9102 -3.9839 C.3 1 noname -0.0229 32 C24 4.2984 0.3350 -4.5793 C.3 1 noname -0.0229 33 O4 8.9557 -0.3266 3.2706 O.3 1 noname -0.3961 34 H1 6.0331 -9.1854 -0.8296 H 1 noname 0.1384 35 H2 5.2229 -8.2155 2.4725 H 1 noname 0.1323 36 H3 3.1019 -9.9857 2.3737 H 1 noname 0.0430 37 H4 4.5535 -10.7695 3.2918 H 1 noname 0.0430 38 H5 5.9112 -7.5360 2.3131 H 1 noname 0.0639 39 H6 5.1623 -7.1347 -1.8975 H 1 noname 0.0639 40 H7 3.3971 -9.7797 5.0500 H 1 noname 0.0243 41 H8 4.4752 -8.4617 4.5315 H 1 noname 0.0243 42 H9 2.7663 -8.4617 4.0335 H 1 noname 0.0243 43 H10 5.6626 -5.0842 2.5910 H 1 noname 0.0630 44 H11 4.9138 -4.6829 -1.6196 H 1 noname 0.0630 45 H12 2.4846 -0.2386 -1.7751 H 1 noname 0.0462 46 H13 3.2897 0.9511 -0.5501 H 1 noname 0.0462 47 H14 6.4655 -0.3493 -1.9444 H 1 noname 0.0462 48 H15 5.3468 -1.4482 -2.9958 H 1 noname 0.0462 49 H16 5.5711 1.3248 0.9542 H 1 noname 0.0620 50 H17 3.7176 1.1048 1.2375 H 1 noname 0.0620 51 H18 6.6932 -0.0934 4.6453 H 1 noname 0.0323 52 H19 6.8537 -1.8234 3.9066 H 1 noname 0.0323 53 H20 4.3027 -2.2546 4.3388 H 1 noname 0.0264 54 H21 4.6612 -0.8013 5.3020 H 1 noname 0.0264 55 H22 3.2892 -0.8013 4.1679 H 1 noname 0.0264 56 H23 2.8782 2.3982 -2.3416 H 1 noname 0.0616 57 H24 6.3581 0.8483 -3.9645 H 1 noname 0.0616 58 H25 7.6141 -0.8908 1.8877 H 1 noname 0.0564 59 H26 7.4536 0.8392 2.6264 H 1 noname 0.0564 60 H27 2.3220 0.0773 -3.7807 H 1 noname 0.0294 61 H28 2.6683 1.7320 -4.6210 H 1 noname 0.0294 62 H29 4.5342 0.9047 -5.4781 H 1 noname 0.0294 63 H30 4.1907 -0.7483 -4.6333 H 1 noname 0.0294 64 H31 8.9235 -0.3242 4.2300 H 1 noname 0.2100 @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 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 27 21 1 29 28 22 1 30 23 24 1 31 25 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 28 30 1 36 29 33 1 37 31 32 1 38 3 34 1 39 4 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 21 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1