@MOLECULE 115990 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 3.0104 3.4888 0.2240 O.2 1 noname -0.2961 2 C1 2.4855 4.3823 0.9230 C.2 1 noname 0.0119 3 N1 1.7956 5.5717 0.3847 N.3 1 noname -0.0773 4 C2 2.4708 4.3923 2.3999 C.2 1 noname -0.0088 5 C3 1.7892 5.6074 -1.0593 C.3 1 noname 0.0128 6 C4 2.3604 3.0989 2.9754 C.2 1 noname -0.0073 7 C5 2.5985 5.6016 3.1779 C.2 1 noname -0.0115 8 C6 1.0200 6.9074 -1.3695 C.3 1 noname 0.0273 9 C7 2.3868 3.0248 4.3893 C.2 1 noname -0.0241 10 C8 2.2262 1.9028 2.1490 C.3 1 noname 0.0087 11 C9 2.6119 5.4790 4.5989 C.2 1 noname -0.0275 12 C10 1.1018 7.2778 -2.8182 C.3 1 noname 0.0555 13 C11 1.8289 8.1553 -1.0922 C.3 1 noname 0.0555 14 C12 -0.4099 6.9513 -0.8270 C.3 1 noname -0.0540 15 C13 2.5121 4.1808 5.2305 C.2 1 noname -0.0150 16 O2 1.8953 8.4236 -2.4943 O.3 1 noname -0.3799 17 C14 2.5425 4.0569 6.6896 C.2 1 noname 0.0474 18 N2 2.6577 5.2177 7.4234 N.2 1 noname -0.2232 19 C15 2.4625 2.8151 7.4415 C.2 1 noname 0.0397 20 C16 2.6996 5.2681 8.7863 C.2 1 noname 0.0453 21 C17 2.3538 1.6287 6.9303 C.1 1 noname -0.0102 22 C18 2.5075 2.8807 8.8512 C.2 1 noname 0.0368 23 N3 2.6230 4.0907 9.4651 N.2 1 noname -0.2319 24 C19 2.2579 0.5991 6.3213 C.1 1 noname -0.0269 25 C20 2.4307 1.6584 9.6460 C.3 1 noname 0.0467 26 C21 2.1632 -0.4582 5.5851 C.2 1 noname -0.0258 27 C22 1.2078 1.7226 10.5634 C.3 1 noname -0.0597 28 C23 3.3408 -1.1156 5.1235 C.2 1 noname 0.0129 29 C24 0.8761 -0.9846 5.2473 C.2 1 noname -0.0243 30 N4 3.1728 -2.2820 4.4092 N.2 1 noname -0.2633 31 C25 0.7346 -2.1937 4.5043 C.2 1 noname -0.0315 32 C26 1.9420 -2.8327 4.1089 C.2 1 noname 0.0173 33 N5 1.8848 -3.9887 3.4336 N.3 1 noname -0.1209 34 H1 1.3689 6.2918 0.9499 H 1 noname 0.1313 35 H2 2.8240 5.7195 -1.3829 H 1 noname 0.0440 36 H3 1.2010 4.7552 -1.3995 H 1 noname 0.0440 37 H4 2.6825 6.5803 2.7055 H 1 noname 0.0631 38 H5 2.3075 2.0392 4.8481 H 1 noname 0.0632 39 H6 2.1279 1.0271 2.7905 H 1 noname 0.0280 40 H7 1.3408 1.9935 1.5197 H 1 noname 0.0280 41 H8 3.1096 1.7949 1.5197 H 1 noname 0.0280 42 H9 2.6989 6.3810 5.2047 H 1 noname 0.0629 43 H10 1.6978 6.5548 -3.3750 H 1 noname 0.0573 44 H11 0.1295 7.5910 -3.1985 H 1 noname 0.0573 45 H12 1.2268 8.9151 -0.5939 H 1 noname 0.0573 46 H13 2.8198 7.9087 -0.7110 H 1 noname 0.0573 47 H14 -0.3852 6.9506 0.2628 H 1 noname 0.0238 48 H15 -0.9042 7.8569 -1.1786 H 1 noname 0.0238 49 H16 -0.9589 6.0778 -1.1786 H 1 noname 0.0238 50 H17 2.7913 6.2169 9.3149 H 1 noname 0.1061 51 H18 2.2668 0.8485 8.9352 H 1 noname 0.0329 52 H19 3.3177 1.6565 10.2795 H 1 noname 0.0329 53 H20 1.5327 1.7056 11.6037 H 1 noname 0.0234 54 H21 0.6565 2.6428 10.3700 H 1 noname 0.0234 55 H22 0.5631 0.8653 10.3700 H 1 noname 0.0234 56 H23 4.3449 -0.7358 5.3119 H 1 noname 0.0853 57 H24 -0.0198 -0.4506 5.5641 H 1 noname 0.0637 58 H25 -0.2423 -2.6065 4.2526 H 1 noname 0.0656 59 H26 0.9896 -4.3811 3.1791 H 1 noname 0.1257 60 H27 2.7369 -4.4675 3.1791 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 13 1 13 8 14 1 14 9 15 2 15 11 15 1 16 12 16 1 17 13 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 3 26 22 25 1 27 22 23 1 28 24 26 1 29 25 27 1 30 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 3 34 1 38 5 35 1 39 5 36 1 40 7 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 14 49 1 53 20 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 31 58 1 62 33 59 1 63 33 60 1 @SUBSTRUCTURE 1 noname 1