@MOLECULE 125432 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 8.1166 1.8358 -3.1809 S 1 noname -0.0613 2 O1 8.2436 0.3931 -2.5248 O.2 1 noname -0.1932 3 O2 8.5399 2.9404 -2.1184 O.2 1 noname -0.1932 4 N1 6.4774 2.1048 -3.6713 N.3 1 noname 0.0110 5 C1 9.1971 1.9392 -4.6168 C.3 1 noname 0.0604 6 C2 5.5932 2.1463 -2.4596 C.3 1 noname 0.0290 7 C3 6.1530 1.2203 -4.8311 C.3 1 noname 0.0290 8 C4 4.6540 0.9060 -2.3095 C.3 1 noname 0.0131 9 C5 4.6463 0.8672 -4.8680 C.3 1 noname 0.0131 10 N2 4.1481 0.2346 -3.5873 N.3 1 noname -0.2923 11 C6 4.0553 -1.2889 -3.6646 C.3 1 noname 0.0510 12 C7 3.2070 -1.7738 -4.8356 C.2 1 noname 0.0198 13 C8 3.7849 -2.0259 -2.3034 C.3 1 noname -0.0437 14 N3 3.5626 -1.4075 -6.1140 N.2 1 noname -0.2119 15 C9 2.0497 -2.5830 -4.7262 C.2 1 noname 0.0368 16 C10 2.9295 -1.7084 -7.2907 C.2 1 noname 0.0561 17 N4 1.4162 -2.9575 -5.8543 N.2 1 noname -0.2310 18 C11 1.8037 -2.5519 -7.0910 C.2 1 noname 0.0785 19 C12 3.3185 -1.1007 -8.5387 C.2 1 noname 0.0377 20 N5 0.8535 -2.7469 -8.0422 N.3 1 noname 0.0183 21 N6 3.9028 0.1573 -8.5663 N.2 1 noname -0.2487 22 C13 3.1030 -1.8096 -9.7658 C.2 1 noname 0.0039 23 C14 -0.1312 -1.8115 -8.1667 C.2 1 noname -0.0101 24 C15 4.3088 0.7877 -9.7251 C.2 1 noname 0.0581 25 C16 3.5180 -1.1578 -10.9499 C.2 1 noname 0.0428 26 C17 -1.1380 -1.9928 -9.1372 C.2 1 noname 0.0081 27 C18 -0.2061 -0.6225 -7.3480 C.2 1 noname -0.0262 28 N7 4.0934 0.0863 -10.8857 N.2 1 noname -0.2433 29 C19 4.9258 2.1109 -9.7172 C.3 1 noname 0.0672 30 N8 3.3491 -1.7561 -12.1369 N.3 1 noname -0.1157 31 N9 -2.1213 -1.0241 -9.2362 N.2 1 noname -0.2276 32 C20 -1.1979 0.3482 -7.4527 C.2 1 noname 0.0028 33 C21 -2.1691 0.1001 -8.4431 C.2 1 noname 0.0330 34 O3 -3.1715 0.9872 -8.6187 O.3 1 noname -0.2487 35 C22 -2.7797 1.9610 -9.5750 C.3 1 noname 0.0440 36 H1 9.4507 0.9341 -4.9538 H 1 noname 0.0440 37 H2 8.6863 2.4731 -5.4181 H 1 noname 0.0440 38 H3 10.1086 2.4731 -4.3479 H 1 noname 0.0440 39 H4 6.2770 2.1223 -1.6111 H 1 noname 0.0458 40 H5 4.9454 3.0093 -2.6132 H 1 noname 0.0458 41 H6 6.3635 1.8122 -5.7219 H 1 noname 0.0458 42 H7 6.6939 0.2907 -4.6541 H 1 noname 0.0458 43 H8 5.2588 0.1420 -1.8208 H 1 noname 0.0444 44 H9 3.7535 1.2815 -1.8236 H 1 noname 0.0444 45 H10 4.1109 1.8128 -4.9537 H 1 noname 0.0444 46 H11 4.5284 0.1027 -5.6360 H 1 noname 0.0444 47 H12 5.0698 -1.5872 -3.9291 H 1 noname 0.0532 48 H13 3.8163 -3.1040 -2.4614 H 1 noname 0.0250 49 H14 4.5483 -1.7425 -1.5788 H 1 noname 0.0250 50 H15 2.8024 -1.7425 -1.9257 H 1 noname 0.0250 51 H16 1.6454 -2.9184 -3.7711 H 1 noname 0.0860 52 H17 0.8782 -3.5619 -8.6382 H 1 noname 0.1358 53 H18 2.6450 -2.7982 -9.7971 H 1 noname 0.0679 54 H19 -1.1557 -2.8613 -9.7956 H 1 noname 0.0857 55 H20 0.5513 -0.4423 -6.5851 H 1 noname 0.0641 56 H21 5.0770 2.4352 -8.6876 H 1 noname 0.0312 57 H22 5.8871 2.0667 -10.2291 H 1 noname 0.0312 58 H23 4.2738 2.8188 -10.2291 H 1 noname 0.0312 59 H24 2.4194 -1.9815 -12.4611 H 1 noname 0.1257 60 H25 4.1514 -1.9815 -12.7075 H 1 noname 0.1257 61 H26 -1.2127 1.2298 -6.8119 H 1 noname 0.0667 62 H27 -2.4211 2.8523 -9.0600 H 1 noname 0.0535 63 H28 -1.9829 1.5570 -10.1995 H 1 noname 0.0535 64 H29 -3.6343 2.2213 -10.1995 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 11 47 1 51 13 48 1 52 13 49 1 53 13 50 1 54 15 51 1 55 20 52 1 56 22 53 1 57 26 54 1 58 27 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 32 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1