@MOLECULE 50306637 75 82 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1500 -0.3337 -1.4514 O.2 1 noname -0.2744 2 C1 -0.3181 -1.2711 -0.6417 C.2 1 noname 0.0391 3 N1 0.0467 -1.1235 0.6392 N.3 1 noname -0.1342 4 N2 -0.8630 -2.4235 -1.0546 N.3 1 noname -0.0563 5 C2 0.5917 0.0290 1.0521 C.2 1 noname -0.0033 6 C3 -1.2468 -2.5788 -2.4025 C.3 1 noname 0.0154 7 C4 1.5289 -0.0031 2.1333 C.2 1 noname -0.0222 8 C5 0.2116 1.2466 0.3918 C.2 1 noname -0.0222 9 C6 -1.8363 -3.9758 -2.6071 C.3 1 noname -0.0358 10 C7 -2.7633 -2.7650 -2.4826 C.3 1 noname -0.0358 11 C8 2.1054 1.2195 2.5683 C.2 1 noname -0.0118 12 C9 0.8001 2.4621 0.8410 C.2 1 noname -0.0118 13 C10 1.7508 2.4734 1.9268 C.2 1 noname -0.0184 14 C11 2.3392 3.6946 2.3776 C.2 1 noname 0.0746 15 N3 3.1626 3.7613 3.4728 N.2 1 noname -0.2583 16 N4 2.0812 4.8676 1.7388 N.2 1 noname -0.2427 17 C12 3.7338 4.8997 3.9855 C.2 1 noname 0.0577 18 C13 2.6227 6.0267 2.1681 C.2 1 noname 0.1132 19 N5 4.4570 4.8408 5.1597 N.3 1 noname -0.0864 20 C14 3.4505 6.0900 3.2684 C.2 1 noname -0.0166 21 N6 2.4546 7.2698 1.7126 N.3 1 noname 0.0477 22 C15 4.0021 3.8854 6.1826 C.3 1 noname 0.0310 23 C16 5.5933 5.7497 5.3813 C.3 1 noname 0.0310 24 C17 3.7761 7.4354 3.4215 C.2 1 noname 0.0335 25 N7 3.1369 8.1049 2.4471 N.2 1 noname -0.2884 26 C18 1.5438 7.5532 0.6460 C.3 1 noname -0.0055 27 C19 4.4858 4.2798 7.6205 C.3 1 noname 0.0713 28 C20 5.8532 6.0014 6.9085 C.3 1 noname 0.0713 29 C21 2.0501 8.6823 -0.3435 C.3 1 noname -0.0273 30 C22 0.1344 7.7124 1.3088 C.3 1 noname -0.0273 31 O2 4.6486 5.7194 7.6669 O.3 1 noname -0.3721 32 C23 5.9164 3.7751 7.8897 C.3 1 noname -0.0229 33 C24 6.8244 4.9520 7.4702 C.3 1 noname -0.0229 34 C25 0.9600 9.7520 -0.6655 C.3 1 noname 0.0032 35 C26 0.0154 9.1754 1.7491 C.3 1 noname 0.0032 36 C27 0.0637 10.1997 0.5436 C.3 1 noname 0.1684 37 O3 0.4969 11.5108 0.9295 O.3 1 noname -0.3474 38 O4 -1.2567 10.4974 0.0424 O.3 1 noname -0.3474 39 C28 -0.6318 12.1588 1.5599 C.3 1 noname 0.0737 40 C29 -1.8494 11.5532 0.8412 C.3 1 noname 0.0737 41 H1 -0.0890 -1.8809 1.2934 H 1 noname 0.1384 42 H2 -0.9812 -3.1553 -0.3686 H 1 noname 0.1326 43 H3 -0.4889 -1.9504 -2.8703 H 1 noname 0.0469 44 H4 1.7988 -0.9419 2.6170 H 1 noname 0.0639 45 H5 -0.5052 1.2482 -0.4294 H 1 noname 0.0639 46 H6 -1.7325 -4.3896 -3.6102 H 1 noname 0.0283 47 H7 -1.8013 -4.6346 -1.7395 H 1 noname 0.0283 48 H8 -3.3003 -2.6768 -1.5382 H 1 noname 0.0283 49 H9 -3.2315 -2.4318 -3.4089 H 1 noname 0.0283 50 H10 2.8183 1.1955 3.3925 H 1 noname 0.0630 51 H11 0.5201 3.3934 0.3487 H 1 noname 0.0630 52 H12 2.9146 3.9595 6.1743 H 1 noname 0.0462 53 H13 4.4862 2.9436 5.9242 H 1 noname 0.0462 54 H14 6.4604 5.2209 4.9856 H 1 noname 0.0462 55 H15 5.2866 6.6989 4.9419 H 1 noname 0.0462 56 H16 4.4210 7.8871 4.1752 H 1 noname 0.0865 57 H17 1.5373 6.6755 -0.0003 H 1 noname 0.0527 58 H18 3.7608 3.9266 8.3538 H 1 noname 0.0616 59 H19 6.1750 7.0340 7.0437 H 1 noname 0.0616 60 H20 2.8412 9.2166 0.1825 H 1 noname 0.0288 61 H21 2.2640 8.1853 -1.2897 H 1 noname 0.0288 62 H22 -0.6159 7.5505 0.5349 H 1 noname 0.0288 63 H23 0.1235 7.1053 2.2140 H 1 noname 0.0288 64 H24 6.0239 3.6363 8.9655 H 1 noname 0.0294 65 H25 6.1100 2.9445 7.2110 H 1 noname 0.0294 66 H26 7.4573 4.6121 6.6505 H 1 noname 0.0294 67 H27 7.2759 5.3656 8.3720 H 1 noname 0.0294 68 H28 1.5114 10.6430 -0.9657 H 1 noname 0.0322 69 H29 0.2815 9.2684 -1.3684 H 1 noname 0.0322 70 H30 -0.9769 9.2632 2.1915 H 1 noname 0.0322 71 H31 0.9011 9.3669 2.3548 H 1 noname 0.0322 72 H32 -0.6421 11.8396 2.6020 H 1 noname 0.0591 73 H33 -0.5688 13.2191 1.3152 H 1 noname 0.0591 74 H34 -2.2586 12.2912 0.1514 H 1 noname 0.0591 75 H35 -2.4970 11.0779 1.5780 H 1 noname 0.0591 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 10 1 13 11 13 2 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 21 1 23 18 20 1 24 19 22 1 25 19 23 1 26 20 24 1 27 21 25 1 28 21 26 1 29 22 27 1 30 23 28 1 31 24 25 2 32 26 29 1 33 26 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 28 31 1 38 29 34 1 39 30 35 1 40 32 33 1 41 34 36 1 42 35 36 1 43 36 37 1 44 36 38 1 45 37 39 1 46 38 40 1 47 39 40 1 48 3 41 1 49 4 42 1 50 6 43 1 51 7 44 1 52 8 45 1 53 9 46 1 54 9 47 1 55 10 48 1 56 10 49 1 57 11 50 1 58 12 51 1 59 22 52 1 60 22 53 1 61 23 54 1 62 23 55 1 63 24 56 1 64 26 57 1 65 27 58 1 66 28 59 1 67 29 60 1 68 29 61 1 69 30 62 1 70 30 63 1 71 32 64 1 72 32 65 1 73 33 66 1 74 33 67 1 75 34 68 1 76 34 69 1 77 35 70 1 78 35 71 1 79 39 72 1 80 39 73 1 81 40 74 1 82 40 75 1 @SUBSTRUCTURE 1 noname 1