@MOLECULE 50316288 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 12.2115 -4.9451 0.5650 O.2 1 noname -0.2329 2 C1 11.0082 -4.9800 0.9020 C.2 1 noname 0.1278 3 O2 10.2278 -3.8917 0.7319 O.3 1 noname -0.1906 4 N1 10.4931 -6.0978 1.4319 N.3 1 noname -0.1112 5 C2 10.4938 -2.9859 -0.3288 C.3 1 noname 0.0467 6 C3 9.2032 -6.1353 1.7931 C.2 1 noname -0.0025 7 C4 8.5113 -7.3907 1.7293 C.2 1 noname -0.0198 8 C5 8.5782 -4.9176 2.2256 C.2 1 noname -0.0198 9 C6 7.1383 -7.4227 2.1093 C.2 1 noname -0.0113 10 C7 7.2019 -4.9743 2.6013 C.2 1 noname -0.0113 11 C8 6.4728 -6.2235 2.5399 C.2 1 noname -0.0162 12 C9 5.1015 -6.3074 2.8993 C.2 1 noname 0.0754 13 N2 4.4686 -5.1764 3.2532 N.2 1 noname -0.2561 14 N3 4.3718 -7.4639 2.9252 N.2 1 noname -0.2391 15 C10 3.1878 -5.1201 3.6681 C.2 1 noname 0.0587 16 C11 3.0744 -7.4658 3.3234 C.2 1 noname 0.1165 17 N4 2.8071 -3.9184 4.0542 N.3 1 noname -0.0868 18 C12 2.4422 -6.3037 3.7222 C.2 1 noname -0.0125 19 N5 2.1986 -8.4686 3.4322 N.3 1 noname 0.0597 20 C13 2.2185 -3.0381 3.0642 C.3 1 noname 0.0281 21 C14 3.3473 -3.5738 5.3489 C.3 1 noname 0.0281 22 C15 1.1498 -6.6366 4.1083 C.2 1 noname 0.0366 23 N6 1.0863 -7.9689 3.8927 N.2 1 noname -0.2789 24 C16 2.4226 -9.7533 3.1242 C.2 1 noname -0.0133 25 C17 2.5681 -1.5745 3.4402 C.3 1 noname 0.0599 26 C18 4.3458 -2.4257 4.9976 C.3 1 noname 0.0599 27 C19 1.4125 -10.6938 3.2889 C.2 1 noname -0.0417 28 C20 3.6652 -10.1454 2.6399 C.2 1 noname -0.0417 29 O3 3.8272 -1.3670 4.1318 O.3 1 noname -0.3786 30 C21 1.6449 -12.0265 2.9694 C.2 1 noname -0.0583 31 C22 3.8975 -11.4781 2.3204 C.2 1 noname -0.0583 32 C23 2.8874 -12.4186 2.4852 C.2 1 noname -0.0775 33 H1 11.0770 -6.9120 1.5591 H 1 noname 0.1395 34 H2 10.7213 -3.5456 -1.2361 H 1 noname 0.0536 35 H3 9.6189 -2.3585 -0.4988 H 1 noname 0.0536 36 H4 11.3454 -2.3585 -0.0658 H 1 noname 0.0536 37 H5 9.0168 -8.2986 1.4001 H 1 noname 0.0639 38 H6 9.1314 -3.9794 2.2675 H 1 noname 0.0639 39 H7 6.5956 -8.3673 2.0705 H 1 noname 0.0630 40 H8 6.7071 -4.0624 2.9355 H 1 noname 0.0630 41 H9 2.7151 -3.2743 2.1231 H 1 noname 0.0459 42 H10 1.1399 -3.1638 3.1578 H 1 noname 0.0459 43 H11 2.5266 -3.1708 5.9423 H 1 noname 0.0459 44 H12 3.9035 -4.4406 5.7058 H 1 noname 0.0459 45 H13 0.3593 -5.9937 4.4954 H 1 noname 0.0865 46 H14 2.6926 -1.0334 2.5022 H 1 noname 0.0580 47 H15 1.8173 -1.2504 4.1608 H 1 noname 0.0580 48 H16 4.5751 -1.9139 5.9323 H 1 noname 0.0580 49 H17 5.1472 -2.8766 4.4123 H 1 noname 0.0580 50 H18 0.4382 -10.3863 3.6687 H 1 noname 0.0643 51 H19 4.4573 -9.4079 2.5107 H 1 noname 0.0643 52 H20 0.8528 -12.7640 3.0986 H 1 noname 0.0623 53 H21 4.8719 -11.7856 1.9407 H 1 noname 0.0623 54 H22 3.0696 -13.4637 2.2346 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 2 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 31 32 1 37 4 33 1 38 5 34 1 39 5 35 1 40 5 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 30 52 1 57 31 53 1 58 32 54 1 @SUBSTRUCTURE 1 noname 1