@MOLECULE 245515 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 2.0492 1.1749 -1.8971 O.2 1 noname -0.2509 2 C1 1.4873 1.2264 -0.7817 C.2 1 noname 0.1307 3 N1 1.4996 0.2315 0.1325 N.3 1 noname -0.1035 4 N2 0.7816 2.2873 -0.3220 N.3 1 noname -0.1054 5 C2 0.7780 0.6543 1.2051 C.2 1 noname 0.0297 6 C3 2.1886 -1.0443 0.0399 C.3 1 noname 0.0470 7 C4 0.3271 1.9449 0.8935 C.2 1 noname 0.0326 8 C5 0.5668 3.5107 -0.9892 C.3 1 noname 0.0008 9 C6 0.4714 0.1291 2.4827 C.2 1 noname 0.0154 10 C7 1.2909 -2.1982 -0.5148 C.3 1 noname 0.0632 11 C8 3.6106 -1.1084 -0.6288 C.3 1 noname -0.0322 12 C9 -0.4869 2.7050 1.7492 C.2 1 noname 0.0271 13 C10 -0.4268 0.8835 3.3354 C.2 1 noname 0.0415 14 C11 1.1674 -0.9637 3.0294 C.2 1 noname -0.0108 15 O2 1.9403 -3.4825 -0.3559 O.3 1 noname -0.3796 16 C12 4.2715 -2.5062 -0.5495 C.3 1 noname -0.0280 17 N3 -0.8580 2.1127 2.9287 N.2 1 noname -0.2397 18 C13 -0.7930 0.4512 4.6368 C.2 1 noname -0.0078 19 C14 1.0572 -1.2525 4.4127 C.2 1 noname -0.0326 20 C15 3.2344 -3.5845 -1.0135 C.3 1 noname 0.0468 21 C16 -0.0205 -0.6258 5.1422 C.2 1 noname -0.0274 22 C17 2.1856 -1.9647 5.0305 C.2 1 noname -0.0208 23 C18 2.2714 -2.1424 6.4528 C.2 1 noname 0.0165 24 C19 3.3721 -2.4348 4.3250 C.2 1 noname -0.0199 25 N4 3.3570 -2.7545 7.0313 N.2 1 noname -0.2232 26 C20 4.5079 -3.0699 4.9095 C.2 1 noname 0.0074 27 C21 4.4377 -3.2250 6.3148 C.2 1 noname 0.0575 28 O3 5.4459 -3.8441 6.9650 O.3 1 noname -0.2422 29 C22 5.1807 -5.2375 7.0322 C.3 1 noname 0.0563 30 C23 6.3233 -5.9392 7.7691 C.3 1 noname -0.0164 31 C24 6.0375 -7.4405 7.8416 C.3 1 noname -0.0029 32 N5 7.1293 -8.1110 8.5458 N.3 1 noname -0.3196 33 C25 6.8563 -9.5456 8.6150 C.3 1 noname -0.0164 34 H1 2.3456 -1.0994 1.1171 H 1 noname 0.0500 35 H2 0.4274 4.3050 -0.2558 H 1 noname 0.0404 36 H3 1.4301 3.7404 -1.6138 H 1 noname 0.0404 37 H4 -0.3231 3.4326 -1.6138 H 1 noname 0.0404 38 H5 0.3974 -2.2537 0.1070 H 1 noname 0.0583 39 H6 1.1975 -2.0594 -1.5919 H 1 noname 0.0583 40 H7 3.4557 -0.9176 -1.6907 H 1 noname 0.0284 41 H8 4.2511 -0.4481 -0.0441 H 1 noname 0.0284 42 H9 -0.8178 3.7150 1.5073 H 1 noname 0.0857 43 H10 1.7894 -1.5839 2.3841 H 1 noname 0.0636 44 H11 5.0844 -2.5101 -1.2757 H 1 noname 0.0290 45 H12 4.4804 -2.6947 0.5035 H 1 noname 0.0290 46 H13 -1.6034 0.9100 5.2033 H 1 noname 0.0645 47 H14 3.6194 -4.5561 -0.7037 H 1 noname 0.0566 48 H15 3.0194 -3.3934 -2.0648 H 1 noname 0.0566 49 H16 -0.2669 -0.9896 6.1397 H 1 noname 0.0629 50 H17 1.4808 -1.7990 7.1200 H 1 noname 0.0846 51 H18 3.4147 -2.2965 3.2446 H 1 noname 0.0631 52 H19 5.3638 -3.4107 4.3270 H 1 noname 0.0667 53 H20 4.2793 -5.3331 7.6377 H 1 noname 0.0573 54 H21 5.1823 -5.5840 5.9988 H 1 noname 0.0573 55 H22 7.2153 -5.8179 7.1547 H 1 noname 0.0303 56 H23 6.3124 -5.5670 8.7936 H 1 noname 0.0303 57 H24 5.1517 -7.5770 8.4619 H 1 noname 0.0428 58 H25 6.0546 -7.8280 6.8229 H 1 noname 0.0428 59 H26 7.9459 -7.6538 8.9256 H 1 noname 0.1218 60 H27 6.7975 -9.8543 9.6587 H 1 noname 0.0391 61 H28 5.9096 -9.7596 8.1189 H 1 noname 0.0391 62 H29 7.6582 -10.0924 8.1189 H 1 noname 0.0391 @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 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 14 43 1 48 16 44 1 49 16 45 1 50 18 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 23 50 1 55 24 51 1 56 26 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1