@MOLECULE 50389286 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 4.1826 1.9336 3.4945 S 1 noname 0.0502 2 O1 5.3042 0.9837 4.1009 O.2 1 noname -0.1893 3 O2 3.3411 2.6532 4.6357 O.2 1 noname -0.1893 4 C1 4.9584 3.1500 2.3613 C.3 1 noname 0.1002 5 C2 3.0936 0.9567 2.3606 C.3 1 noname 0.0875 6 C3 4.3329 2.7025 1.1082 C.2 1 noname 0.0356 7 C4 3.3909 1.6319 1.0878 C.2 1 noname 0.0089 8 N1 4.6791 3.3519 -0.0430 N.2 1 noname -0.2452 9 C5 2.8137 1.3261 -0.1771 C.2 1 noname 0.0549 10 C6 4.1550 3.0223 -1.2637 C.2 1 noname 0.0729 11 N2 3.2313 2.0157 -1.2914 N.2 1 noname -0.2289 12 N3 1.7756 0.4402 -0.3634 N.3 1 noname -0.0875 13 C7 4.5449 3.6821 -2.4234 C.2 1 noname -0.0185 14 C8 0.4364 0.7242 0.0693 C.3 1 noname 0.0419 15 C9 1.7747 -0.5736 -1.3687 C.3 1 noname 0.0314 16 C10 3.9924 3.3220 -3.6470 C.2 1 noname -0.0122 17 C11 5.4872 4.7019 -2.3594 C.2 1 noname -0.0122 18 C12 -0.3273 -0.4463 0.7260 C.3 1 noname 0.0632 19 C13 -0.2297 0.8226 -1.2829 C.3 1 noname -0.0071 20 C14 0.2288 -0.6196 -1.5119 C.3 1 noname 0.0724 21 C15 4.3823 3.9818 -4.8066 C.2 1 noname -0.0223 22 C16 5.8771 5.3616 -3.5190 C.2 1 noname -0.0223 23 O3 -0.3986 -1.3335 -0.4183 O.3 1 noname -0.3750 24 C17 5.3247 5.0016 -4.7427 C.2 1 noname -0.0036 25 N4 5.7006 5.6376 -5.8606 N.3 1 noname -0.1344 26 C18 4.8398 5.7672 -6.8794 C.2 1 noname 0.0382 27 O4 5.1904 6.3605 -7.9222 O.2 1 noname -0.2747 28 N5 3.6031 5.2608 -6.7802 N.3 1 noname -0.0587 29 C19 2.6974 5.3972 -7.8522 C.3 1 noname 0.0011 30 C20 1.3676 4.7365 -7.4834 C.3 1 noname -0.0521 31 H1 4.5906 4.1608 2.5377 H 1 noname 0.0530 32 H2 6.0274 2.9716 2.2450 H 1 noname 0.0530 33 H3 3.4506 -0.0660 2.2392 H 1 noname 0.0515 34 H4 2.0374 1.1461 2.5521 H 1 noname 0.0515 35 H5 0.4923 1.5610 0.7655 H 1 noname 0.0496 36 H6 2.2345 -0.1712 -2.2713 H 1 noname 0.0462 37 H7 2.1499 -1.4992 -0.9320 H 1 noname 0.0462 38 H8 3.2535 2.5223 -3.6972 H 1 noname 0.0630 39 H9 5.9204 4.9842 -1.3998 H 1 noname 0.0630 40 H10 0.2992 -0.9183 1.4828 H 1 noname 0.0583 41 H11 -1.3409 -0.1326 0.9758 H 1 noname 0.0583 42 H12 -1.3134 0.8860 -1.1850 H 1 noname 0.0310 43 H13 0.3003 1.5179 -1.9339 H 1 noname 0.0310 44 H14 -0.0627 -1.1102 -2.4406 H 1 noname 0.0617 45 H15 3.9491 3.6994 -5.7662 H 1 noname 0.0639 46 H16 6.6161 6.1613 -3.4689 H 1 noname 0.0639 47 H17 6.6327 6.0193 -5.9354 H 1 noname 0.1384 48 H18 3.3603 4.7891 -5.9207 H 1 noname 0.1323 49 H19 2.5280 6.4693 -7.9521 H 1 noname 0.0430 50 H20 3.1387 4.8361 -8.6759 H 1 noname 0.0430 51 H21 1.2736 4.6898 -6.3985 H 1 noname 0.0243 52 H22 0.5449 5.3215 -7.8946 H 1 noname 0.0243 53 H23 1.3369 3.7275 -7.8946 H 1 noname 0.0243 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 7 2 9 7 9 1 10 8 10 2 11 9 11 2 12 9 12 1 13 10 13 1 14 10 11 1 15 14 12 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 1 21 20 15 1 22 16 21 1 23 17 22 2 24 18 23 1 25 19 20 1 26 20 23 1 27 21 24 2 28 22 24 1 29 24 25 1 30 25 26 1 31 26 27 2 32 26 28 1 33 28 29 1 34 29 30 1 35 4 31 1 36 4 32 1 37 5 33 1 38 5 34 1 39 14 35 1 40 15 36 1 41 15 37 1 42 16 38 1 43 17 39 1 44 18 40 1 45 18 41 1 46 19 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 22 46 1 51 25 47 1 52 28 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 30 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1