@MOLECULE 71749216 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9898 -1.1392 -3.0490 O.3 1 noname -0.2685 2 O2 1.3213 3.5064 -2.1622 O.3 1 noname -0.3778 3 O3 1.8822 3.5601 0.6907 O.3 1 noname -0.2093 4 O4 0.0217 2.4195 0.8042 O.2 1 noname -0.2435 5 N1 -0.6031 5.5760 -3.6101 N.3 1 noname -0.3090 6 C1 -3.5235 1.9321 -2.5116 C.2 1 noname -0.0250 7 C2 -2.3221 1.1949 -2.3532 C.2 1 noname -0.0069 8 C3 -4.7344 1.3206 -2.0972 C.2 1 noname -0.0283 9 C4 -5.1100 0.0018 -2.4952 C.2 1 noname -0.0288 10 C5 -2.0636 -0.1588 -2.7488 C.2 1 noname 0.0120 11 C6 -3.5444 3.1864 -3.0575 C.2 1 noname -0.0508 12 C7 -2.4575 3.9574 -3.6734 C.3 1 noname -0.0213 13 C8 -4.3058 -0.7587 -3.4814 C.3 1 noname 0.0791 14 C9 -1.2579 1.8744 -1.7266 C.2 1 noname -0.0249 15 C10 -1.6203 4.9212 -2.7891 C.3 1 noname 0.0011 16 C11 0.0889 1.4537 -1.8132 C.2 1 noname -0.0458 17 C12 -5.6453 2.0258 -1.2608 C.2 1 noname -0.0437 18 C13 -0.7253 -0.6302 -2.7619 C.2 1 noname -0.0224 19 C14 -6.3210 -0.5739 -2.0335 C.2 1 noname -0.0450 20 C15 0.3504 0.1684 -2.3310 C.2 1 noname -0.0377 21 C16 1.1824 2.3464 -1.3290 C.3 1 noname 0.1644 22 C17 -6.8506 1.4560 -0.8178 C.2 1 noname -0.0565 23 C18 -7.1867 0.1532 -1.2027 C.2 1 noname -0.0568 24 C19 0.1851 6.4834 -2.7776 C.3 1 noname -0.0136 25 C20 -1.2528 6.3347 -4.6777 C.3 1 noname -0.0136 26 C21 0.9855 2.7653 0.0819 C.2 1 noname 0.1523 27 H1 -4.4160 3.6500 -3.1283 H 1 noname 0.0583 28 H2 -2.8408 4.4985 -4.5384 H 1 noname 0.0323 29 H3 -1.7122 3.2428 -4.0227 H 1 noname 0.0323 30 H4 -4.8569 -1.6463 -3.7924 H 1 noname 0.0623 31 H5 -4.1218 -0.0681 -4.3044 H 1 noname 0.0623 32 H6 -1.4954 2.6976 -1.1577 H 1 noname 0.0634 33 H7 -2.2753 5.6750 -2.3524 H 1 noname 0.0433 34 H8 -1.1359 4.3556 -1.9931 H 1 noname 0.0433 35 H9 -5.4422 2.9767 -0.9547 H 1 noname 0.0629 36 H10 -0.5229 -1.5992 -3.0248 H 1 noname 0.0650 37 H11 1.3142 -0.2063 -2.3488 H 1 noname 0.0627 38 H12 -6.6122 -1.5161 -2.3049 H 1 noname 0.0626 39 H13 2.1635 1.8508 -1.3917 H 1 noname 0.0762 40 H14 -7.4803 1.9857 -0.2119 H 1 noname 0.0622 41 H15 -8.0649 -0.2617 -0.8878 H 1 noname 0.0622 42 H16 0.9434 6.9716 -3.3897 H 1 noname 0.0394 43 H17 -0.4700 7.2372 -2.3409 H 1 noname 0.0394 44 H18 -0.4944 6.8229 -5.2898 H 1 noname 0.0394 45 H19 -1.9079 7.0885 -4.2410 H 1 noname 0.0394 46 H20 -1.8404 5.6582 -5.2984 H 1 noname 0.0394 47 H21 0.6694 5.9178 -1.9816 H 1 noname 0.0394 48 H22 1.5310 3.2276 -3.0780 H 1 noname 0.2116 49 H23 1.5943 4.1672 1.4040 H 1 noname 0.2214 @BOND 1 1 10 1 2 1 13 1 3 2 21 1 4 2 48 1 5 3 26 1 6 3 49 1 7 4 26 2 8 5 15 1 9 5 24 1 10 5 25 1 11 6 7 1 12 6 8 1 13 6 11 2 14 7 10 2 15 7 14 1 16 8 9 1 17 8 17 2 18 9 13 1 19 9 19 2 20 10 18 1 21 11 12 1 22 11 27 1 23 12 15 1 24 12 28 1 25 12 29 1 26 13 30 1 27 13 31 1 28 14 16 2 29 14 32 1 30 15 33 1 31 15 34 1 32 16 20 1 33 16 21 1 34 17 22 1 35 17 35 1 36 18 20 2 37 18 36 1 38 19 23 1 39 19 38 1 40 20 37 1 41 21 26 1 42 21 39 1 43 22 23 2 44 22 40 1 45 23 41 1 46 24 42 1 47 24 43 1 48 24 47 1 49 25 44 1 50 25 45 1 51 25 46 1 @SUBSTRUCTURE 1 noname 1