@MOLECULE 72941923 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2206 0.0837 1.8055 O.2 1 noname -0.2974 2 O2 -2.8934 3.6765 8.4921 O.3 1 noname -0.2911 3 O3 -4.4370 1.8320 7.8156 O.3 1 noname -0.2911 4 O4 -1.1249 -5.7752 4.9530 O.3 1 noname -0.2911 5 O5 0.3155 -5.0124 6.8466 O.3 1 noname -0.2911 6 N1 1.1516 2.0491 -0.4294 N.3 1 noname -0.2975 7 C1 1.9125 1.2581 0.6023 C.3 1 noname 0.0273 8 C2 -0.1760 2.6249 0.0012 C.3 1 noname 0.0273 9 C3 -0.6690 2.1640 1.3199 C.2 1 noname 0.0404 10 C4 1.0940 0.3794 1.4716 C.2 1 noname 0.0404 11 C5 -0.2500 0.8553 1.6191 C.2 1 noname 0.0804 12 C6 2.0021 3.1196 -0.9473 C.3 1 noname -0.0126 13 C7 1.6854 -0.7293 2.0221 C.2 1 noname -0.0087 14 C8 -1.4712 2.9403 2.1126 C.2 1 noname -0.0087 15 C9 -1.7841 2.8578 3.5070 C.2 1 noname -0.0205 16 C10 1.2308 -1.6696 3.0061 C.2 1 noname -0.0205 17 C11 -2.8602 3.6398 4.0641 C.2 1 noname -0.0376 18 C12 1.8285 -2.9805 3.2064 C.2 1 noname -0.0376 19 C13 -1.0738 2.0076 4.4146 C.2 1 noname -0.0376 20 C14 0.1273 -1.3144 3.8377 C.2 1 noname -0.0376 21 C15 -3.2883 3.4478 5.4028 C.2 1 noname -0.0229 22 C16 1.2497 -3.9717 4.0684 C.2 1 noname -0.0229 23 C17 -0.4551 -2.2495 4.7132 C.2 1 noname -0.0229 24 C18 -1.4722 1.8516 5.7607 C.2 1 noname -0.0229 25 C19 -2.5883 2.5541 6.2422 C.2 1 noname -0.0330 26 C20 0.0863 -3.5568 4.7863 C.2 1 noname -0.0330 27 B1 -2.9973 2.3451 7.7454 B 1 noname 0.1130 28 B2 -0.6492 -4.5584 5.7493 B 1 noname 0.1130 29 H1 -0.9270 2.4159 -0.7607 H 1 noname 0.0482 30 H2 -0.1303 3.7136 0.0283 H 1 noname 0.0482 31 H3 2.4987 1.9373 1.2213 H 1 noname 0.0482 32 H4 2.7220 0.6954 0.1375 H 1 noname 0.0482 33 H5 1.4515 3.6920 -1.6939 H 1 noname 0.0394 34 H6 2.2966 3.7774 -0.1297 H 1 noname 0.0394 35 H7 2.8921 2.6874 -1.4046 H 1 noname 0.0394 36 H8 2.6080 -0.9218 1.6934 H 1 noname 0.0633 37 H9 -1.9131 3.6976 1.6449 H 1 noname 0.0633 38 H10 -3.3833 4.3266 3.5224 H 1 noname 0.0628 39 H11 2.6778 -3.2524 2.7080 H 1 noname 0.0628 40 H12 -0.2751 1.4518 4.1359 H 1 noname 0.0628 41 H13 -0.2461 -0.3661 3.7970 H 1 noname 0.0628 42 H14 -4.0995 3.9539 5.7580 H 1 noname 0.0619 43 H15 1.6422 -4.9085 4.1620 H 1 noname 0.0619 44 H16 -1.2568 -1.9895 5.2878 H 1 noname 0.0619 45 H17 -0.9511 1.2312 6.3803 H 1 noname 0.0619 46 H18 -4.6921 1.7018 8.7528 H 1 noname 0.1901 47 H19 -3.1484 3.5462 9.4293 H 1 noname 0.1901 48 H20 -1.5834 -6.3995 5.5533 H 1 noname 0.1901 49 H21 -0.1430 -5.6368 7.4469 H 1 noname 0.1901 @BOND 1 1 11 2 2 2 27 1 3 2 47 1 4 3 27 1 5 3 46 1 6 4 28 1 7 4 48 1 8 5 28 1 9 5 49 1 10 6 7 1 11 6 8 1 12 6 12 1 13 7 10 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 29 1 18 8 30 1 19 9 11 1 20 9 14 2 21 10 11 1 22 10 13 2 23 12 33 1 24 12 34 1 25 12 35 1 26 13 16 1 27 13 36 1 28 14 15 1 29 14 37 1 30 15 17 2 31 15 19 1 32 16 18 2 33 16 20 1 34 17 21 1 35 17 38 1 36 18 22 1 37 18 39 1 38 19 24 2 39 19 40 1 40 20 23 2 41 20 41 1 42 21 25 2 43 21 42 1 44 22 26 2 45 22 43 1 46 23 26 1 47 23 44 1 48 24 25 1 49 24 45 1 50 25 27 1 51 26 28 1 @SUBSTRUCTURE 1 noname 1