@MOLECULE 50343764 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.4474 -2.8623 -0.2222 O.2 1 noname -0.2519 2 C1 1.2402 -1.6800 -0.5710 C.2 1 noname 0.1106 3 O2 1.5754 -1.0669 -1.8349 O.3 1 noname -0.1949 4 C2 0.6081 -0.6237 0.2110 C.2 1 noname 0.0485 5 C3 1.0051 0.2569 -1.8888 C.3 1 noname 0.1155 6 C4 0.1169 -0.5379 1.5399 C.2 1 noname 0.0960 7 C5 0.4444 0.5019 -0.5706 C.2 1 noname 0.0827 8 C6 2.1099 1.2771 -2.1708 C.3 1 noname -0.0296 9 C7 -0.0194 0.4545 -3.0079 C.3 1 noname -0.0296 10 N1 -0.4715 0.6224 1.9756 N.2 1 noname -0.2172 11 N2 0.1109 -1.5826 2.3946 N.3 1 noname -0.0782 12 N3 -0.1696 1.6250 -0.1045 N.2 1 noname -0.2296 13 C8 -0.6339 1.7115 1.1773 C.2 1 noname 0.0926 14 C9 1.2535 -1.9076 3.2242 C.3 1 noname 0.0365 15 C10 -1.1570 -2.2437 2.5629 C.3 1 noname 0.0284 16 C11 -1.2480 2.8666 1.6471 C.2 1 noname -0.0183 17 C12 0.8347 -2.2905 4.6948 C.3 1 noname 0.0625 18 C13 2.2124 -0.7159 3.2609 C.3 1 noname -0.0469 19 C14 -1.6141 -2.0451 4.0434 C.3 1 noname 0.0599 20 C15 -1.3996 3.9638 0.8073 C.2 1 noname -0.0107 21 C16 -1.7103 2.9246 2.9567 C.2 1 noname -0.0107 22 O3 -0.5710 -2.0812 5.0763 O.3 1 noname -0.3783 23 C17 -2.0137 5.1189 1.2771 C.2 1 noname -0.0221 24 C18 -2.3244 4.0797 3.4264 C.2 1 noname -0.0221 25 C19 -2.4761 5.1769 2.5866 C.2 1 noname -0.0022 26 N4 -3.0680 6.2905 3.0395 N.3 1 noname -0.1342 27 C20 -3.7494 7.0776 2.1958 C.2 1 noname 0.0382 28 O4 -4.3016 8.1164 2.6183 O.2 1 noname -0.2747 29 N5 -3.8389 6.7511 0.8993 N.3 1 noname -0.0587 30 C21 -4.5559 7.5793 0.0116 C.3 1 noname 0.0011 31 C22 -4.5030 6.9838 -1.3968 C.3 1 noname -0.0521 32 H1 2.5114 1.6479 -1.2277 H 1 noname 0.0264 33 H2 2.9064 0.8013 -2.7428 H 1 noname 0.0264 34 H3 1.6989 2.1090 -2.7428 H 1 noname 0.0264 35 H4 -0.3523 -0.5177 -3.3715 H 1 noname 0.0264 36 H5 -0.8743 1.0109 -2.6238 H 1 noname 0.0264 37 H6 0.4385 1.0109 -3.8257 H 1 noname 0.0264 38 H7 1.7060 -2.7587 2.7153 H 1 noname 0.0492 39 H8 -1.8540 -1.7143 1.9133 H 1 noname 0.0459 40 H9 -0.9604 -3.3038 2.4025 H 1 noname 0.0459 41 H10 0.9659 -3.3690 4.7824 H 1 noname 0.0582 42 H11 1.3822 -1.6193 5.3565 H 1 noname 0.0582 43 H12 2.4247 -0.4521 4.2970 H 1 noname 0.0247 44 H13 3.1412 -0.9812 2.7560 H 1 noname 0.0247 45 H14 1.7545 0.1346 2.7560 H 1 noname 0.0247 46 H15 -2.0111 -1.0321 4.1093 H 1 noname 0.0580 47 H16 -2.2501 -2.8966 4.2856 H 1 noname 0.0580 48 H17 -1.0371 3.9183 -0.2196 H 1 noname 0.0630 49 H18 -1.5914 2.0642 3.6152 H 1 noname 0.0630 50 H19 -2.1326 5.9793 0.6185 H 1 noname 0.0639 51 H20 -2.6869 4.1252 4.4534 H 1 noname 0.0639 52 H21 -3.0006 6.5366 4.0167 H 1 noname 0.1384 53 H22 -3.3784 5.9037 0.5993 H 1 noname 0.1323 54 H23 -5.5894 7.5451 0.3563 H 1 noname 0.0430 55 H24 -4.0161 8.5261 0.0006 H 1 noname 0.0430 56 H25 -4.5054 5.8957 -1.3315 H 1 noname 0.0243 57 H26 -5.3723 7.3157 -1.9645 H 1 noname 0.0243 58 H27 -3.5935 7.3157 -1.8976 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 7 1 10 6 10 1 11 6 11 1 12 7 12 2 13 10 13 2 14 14 11 1 15 11 15 1 16 12 13 1 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 19 22 1 25 20 23 1 26 21 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 29 30 1 34 30 31 1 35 8 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 9 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1