@MOLECULE 127387 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3832 -1.7510 -0.4995 O.2 1 noname -0.2509 2 C1 -0.4985 -0.8826 -1.3912 C.2 1 noname 0.1314 3 N1 0.2757 -0.8167 -2.5125 N.3 1 noname -0.0966 4 N2 -1.4055 0.1161 -1.3748 N.3 1 noname -0.1028 5 C2 -0.1499 0.2562 -3.2166 C.2 1 noname 0.0661 6 C3 1.3168 -1.7258 -2.9433 C.3 1 noname 0.0238 7 C4 -1.1749 0.8475 -2.4712 C.2 1 noname 0.0538 8 C5 -2.3970 0.3434 -0.3984 C.3 1 noname 0.0008 9 C6 0.2344 0.7944 -4.4691 C.2 1 noname 0.0541 10 C7 2.7723 -1.1886 -2.6765 C.3 1 noname -0.0341 11 C8 1.0822 -3.2445 -2.6293 C.3 1 noname -0.0341 12 C9 -1.7889 2.0502 -2.8715 C.2 1 noname 0.0380 13 N3 1.1138 0.2142 -5.3292 N.2 1 noname -0.2180 14 C10 -0.3949 2.0206 -4.8538 C.2 1 noname 0.0266 15 C11 3.8296 -2.2157 -2.1603 C.3 1 noname -0.0252 16 C12 1.7611 -3.6823 -1.2996 C.3 1 noname -0.0252 17 N4 -1.3452 2.5939 -4.0472 N.2 1 noname -0.2298 18 C13 1.4141 0.7682 -6.5478 C.2 1 noname 0.0258 19 C14 -0.0734 2.6203 -6.0836 C.2 1 noname 0.0047 20 C15 3.2795 -3.3262 -1.2038 C.3 1 noname 0.0578 21 C16 2.3155 0.0927 -7.3952 C.2 1 noname -0.0312 22 C17 0.8388 1.9972 -6.9401 C.2 1 noname -0.0029 23 O2 4.0419 -4.5150 -1.3810 O.3 1 noname -0.3757 24 C18 3.3573 -0.7183 -6.8233 C.2 1 noname 0.0183 25 C19 2.2071 0.1990 -8.8319 C.2 1 noname -0.0189 26 C20 5.4038 -4.2538 -1.0752 C.3 1 noname 0.0702 27 N5 4.2116 -1.3531 -7.6961 N.2 1 noname -0.2592 28 C21 3.1092 -0.4613 -9.7077 C.2 1 noname -0.0270 29 C22 6.2234 -5.5316 -1.2657 C.3 1 noname 0.0666 30 C23 4.1118 -1.2431 -9.0755 C.2 1 noname 0.0324 31 O3 7.5853 -5.2704 -0.9599 O.3 1 noname -0.3938 32 N6 4.9950 -1.8995 -9.8401 N.3 1 noname -0.1027 33 C24 4.9007 -3.2830 -9.5850 C.3 1 noname -0.0073 34 C25 6.2988 -1.4541 -9.5403 C.3 1 noname -0.0073 35 H1 1.1264 -1.6492 -4.0138 H 1 noname 0.0476 36 H2 -1.9589 0.2430 0.5946 H 1 noname 0.0404 37 H3 -2.8005 1.3489 -0.5176 H 1 noname 0.0404 38 H4 -3.1982 -0.3860 -0.5176 H 1 noname 0.0404 39 H5 3.1433 -0.8693 -3.6504 H 1 noname 0.0284 40 H6 2.6672 -0.4641 -1.8690 H 1 noname 0.0284 41 H7 0.0099 -3.3632 -2.4733 H 1 noname 0.0284 42 H8 1.5828 -3.8020 -3.4209 H 1 noname 0.0284 43 H9 -2.5744 2.5396 -2.2957 H 1 noname 0.0857 44 H10 4.1795 -2.7425 -3.0481 H 1 noname 0.0293 45 H11 4.5296 -1.6343 -1.5602 H 1 noname 0.0293 46 H12 1.2708 -3.1055 -0.5154 H 1 noname 0.0293 47 H13 1.7101 -4.7711 -1.2882 H 1 noname 0.0293 48 H14 -0.5305 3.5667 -6.3726 H 1 noname 0.0646 49 H15 3.4494 -2.9677 -0.1886 H 1 noname 0.0602 50 H16 1.0960 2.4596 -7.8931 H 1 noname 0.0646 51 H17 3.4966 -0.8492 -5.7502 H 1 noname 0.0847 52 H18 1.4129 0.8016 -9.2727 H 1 noname 0.0631 53 H19 5.7342 -3.5270 -1.8172 H 1 noname 0.0590 54 H20 5.4199 -3.9970 -0.0160 H 1 noname 0.0590 55 H21 3.0370 -0.3740 -10.7918 H 1 noname 0.0656 56 H22 5.8930 -6.2584 -0.5236 H 1 noname 0.0587 57 H23 6.2073 -5.7884 -2.3249 H 1 noname 0.0587 58 H24 7.7007 -5.2483 -0.0071 H 1 noname 0.2101 59 H25 4.8891 -3.4540 -8.5085 H 1 noname 0.0398 60 H26 3.9822 -3.6718 -10.0245 H 1 noname 0.0398 61 H27 5.7580 -3.7928 -10.0245 H 1 noname 0.0398 62 H28 6.4279 -1.4100 -8.4588 H 1 noname 0.0398 63 H29 7.0259 -2.1461 -9.9651 H 1 noname 0.0398 64 H30 6.4504 -0.4618 -9.9651 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 1 30 24 27 1 31 25 28 2 32 26 29 1 33 27 30 2 34 28 30 1 35 29 31 1 36 30 32 1 37 32 33 1 38 32 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 19 48 1 53 20 49 1 54 22 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 31 58 1 63 33 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 34 64 1 @SUBSTRUCTURE 1 noname 1