@MOLECULE 213788 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7880 -3.8076 2.2824 O.2 1 noname -0.2713 2 C1 -0.4501 -3.5649 1.1036 C.2 1 noname 0.0486 3 N1 0.9297 -3.6407 0.6866 N.3 1 noname -0.1120 4 N2 -1.4545 -3.1855 0.0718 N.3 1 noname -0.0459 5 C2 1.3841 -2.9475 -0.4539 C.2 1 noname 0.0509 6 C3 1.6755 -4.5477 1.5314 C.3 1 noname 0.0259 7 C4 -1.0070 -2.4127 -1.1084 C.3 1 noname 0.0350 8 C5 -2.8073 -3.5557 0.2166 C.3 1 noname -0.0041 9 C6 2.7636 -2.7475 -0.7828 C.2 1 noname 0.0506 10 C7 0.4299 -2.4031 -1.3796 C.2 1 noname 0.0276 11 C8 2.5128 -3.8937 2.6747 C.3 1 noname -0.0239 12 C9 2.3824 -5.7323 0.7862 C.3 1 noname -0.0239 13 N3 3.8225 -3.1073 0.0065 N.2 1 noname -0.2176 14 C10 3.1065 -2.1329 -2.0411 C.2 1 noname 0.0300 15 C11 0.8132 -1.7956 -2.5968 C.2 1 noname 0.0219 16 C12 2.9521 -5.0129 3.6498 C.3 1 noname -0.0033 17 C13 2.8843 -6.7778 1.8166 C.3 1 noname -0.0033 18 C14 5.1394 -2.9681 -0.3103 C.2 1 noname 0.0259 19 N4 2.1333 -1.6984 -2.8833 N.2 1 noname -0.2342 20 C15 4.4478 -1.9567 -2.4474 C.2 1 noname 0.0059 21 N5 3.6249 -6.1478 2.9528 N.3 1 noname -0.3165 22 C16 6.1163 -3.4310 0.6549 C.2 1 noname -0.0106 23 C17 5.4646 -2.3853 -1.5732 C.2 1 noname -0.0017 24 C18 5.8723 -4.5695 1.4895 C.2 1 noname 0.0294 25 C19 7.3884 -2.7884 0.8684 C.2 1 noname -0.0064 26 N6 6.8144 -4.9893 2.4124 N.2 1 noname -0.2195 27 C20 8.3683 -3.2151 1.8150 C.2 1 noname 0.0114 28 C21 8.0307 -4.3592 2.5924 C.2 1 noname 0.0652 29 O2 8.9025 -4.8302 3.5092 O.3 1 noname -0.2437 30 C22 8.6599 -4.2023 4.7596 C.3 1 noname 0.0440 31 H1 0.7958 -4.9625 2.0236 H 1 noname 0.0477 32 H2 -1.4527 -2.9120 -1.9688 H 1 noname 0.0487 33 H3 -1.2593 -1.3752 -0.8893 H 1 noname 0.0487 34 H4 -3.0541 -3.6233 1.2761 H 1 noname 0.0399 35 H5 -3.4417 -2.8067 -0.2572 H 1 noname 0.0399 36 H6 -2.9719 -4.5235 -0.2572 H 1 noname 0.0399 37 H7 3.4198 -3.4934 2.2217 H 1 noname 0.0296 38 H8 1.8436 -3.2350 3.2283 H 1 noname 0.0296 39 H9 1.6198 -6.2294 0.1867 H 1 noname 0.0296 40 H10 3.2698 -5.3197 0.3061 H 1 noname 0.0296 41 H11 0.0918 -1.4028 -3.3134 H 1 noname 0.0843 42 H12 3.7117 -4.5820 4.3022 H 1 noname 0.0428 43 H13 2.0418 -5.4336 4.0770 H 1 noname 0.0428 44 H14 1.9991 -7.2314 2.2625 H 1 noname 0.0428 45 H15 3.6160 -7.4012 1.3027 H 1 noname 0.0428 46 H16 4.6913 -1.5028 -3.4081 H 1 noname 0.0646 47 H17 4.5377 -6.4739 3.2365 H 1 noname 0.1222 48 H18 6.5052 -2.2658 -1.8745 H 1 noname 0.0646 49 H19 4.9420 -5.1332 1.4203 H 1 noname 0.0847 50 H20 7.6279 -1.9115 0.2670 H 1 noname 0.0631 51 H21 9.3195 -2.6970 1.9372 H 1 noname 0.0667 52 H22 8.5112 -4.9634 5.5255 H 1 noname 0.0535 53 H23 9.5148 -3.5808 5.0260 H 1 noname 0.0535 54 H24 7.7674 -3.5808 4.6869 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 11 1 11 6 12 1 12 7 10 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 1 20 14 20 2 21 15 19 2 22 16 21 1 23 17 21 1 24 18 22 1 25 18 23 2 26 20 23 1 27 22 24 2 28 22 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 1 35 6 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 20 46 1 51 21 47 1 52 23 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 30 52 1 57 30 53 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1