@MOLECULE 50302275 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 2.2829 8.6954 -2.0362 O.3 1 noname -0.3786 2 C1 2.3831 7.4329 -2.7636 C.3 1 noname 0.0600 3 C2 1.5138 8.7570 -0.7929 C.3 1 noname 0.0600 4 C3 2.6399 6.1911 -1.8519 C.3 1 noname 0.0296 5 C4 1.3223 7.3978 -0.0552 C.3 1 noname 0.0296 6 N1 2.3634 6.4542 -0.4573 N.3 1 noname -0.0522 7 C5 3.1752 5.9140 0.4985 C.2 1 noname 0.1088 8 N2 3.5603 4.5944 0.6396 N.2 1 noname -0.1971 9 N3 3.6519 6.8233 1.3775 N.2 1 noname -0.2148 10 C6 4.3883 4.2030 1.6545 C.2 1 noname 0.1320 11 C7 4.4827 6.4674 2.3816 C.2 1 noname 0.1088 12 N4 4.8444 5.1521 2.5315 N.2 1 noname -0.1971 13 N5 4.7370 2.9523 1.7853 N.2 1 noname -0.1060 14 N6 4.8964 7.5010 3.1684 N.3 1 noname -0.0522 15 N7 5.4766 2.6173 2.6959 N.2 1 noname -0.1519 16 C8 4.6940 7.4702 4.6018 C.3 1 noname 0.0296 17 C9 5.3568 8.7254 2.5405 C.3 1 noname 0.0296 18 C10 5.8440 1.2995 2.8338 C.3 1 noname 0.0857 19 C11 4.2227 8.8527 5.2047 C.3 1 noname 0.0600 20 C12 4.3296 9.8595 2.8641 C.3 1 noname 0.0600 21 C13 6.7253 1.1583 3.9892 C.2 1 noname -0.0393 22 O2 3.8133 9.8750 4.2299 O.3 1 noname -0.3786 23 C14 7.2291 -0.0915 4.3304 C.2 1 noname -0.0242 24 C15 7.0606 2.2736 4.7480 C.2 1 noname -0.0242 25 C16 8.0681 -0.2259 5.4305 C.2 1 noname 0.0345 26 C17 7.8996 2.1392 5.8480 C.2 1 noname 0.0345 27 O3 8.5574 -1.4397 5.7619 O.3 1 noname -0.2655 28 C18 8.4034 0.8894 6.1893 C.2 1 noname 0.0482 29 O4 8.2252 3.2224 6.5850 O.3 1 noname -0.2655 30 C19 9.7922 -1.6510 5.0933 C.3 1 noname 0.0424 31 O5 9.2183 0.7588 7.2576 O.3 1 noname -0.2663 32 C20 9.4026 3.8165 6.0586 C.3 1 noname 0.0424 33 H1 1.4002 7.2999 -3.2156 H 1 noname 0.0580 34 H2 3.2624 7.5521 -3.3966 H 1 noname 0.0580 35 H3 2.1146 9.3875 -0.1376 H 1 noname 0.0580 36 H4 0.5231 9.0855 -1.1071 H 1 noname 0.0580 37 H5 1.9203 5.4228 -2.1347 H 1 noname 0.0459 38 H6 3.7080 5.9760 -1.8846 H 1 noname 0.0459 39 H7 1.4828 7.5721 1.0087 H 1 noname 0.0459 40 H8 0.3851 6.9617 -0.4008 H 1 noname 0.0459 41 H9 3.8814 6.7573 4.7417 H 1 noname 0.0459 42 H10 5.6829 7.2557 5.0069 H 1 noname 0.0459 43 H11 6.3009 8.9705 3.0270 H 1 noname 0.0459 44 H12 5.3298 8.5358 1.4674 H 1 noname 0.0459 45 H13 4.9234 0.7569 3.0486 H 1 noname 0.0585 46 H14 6.4228 1.0592 1.9419 H 1 noname 0.0585 47 H15 3.3143 8.6549 5.7737 H 1 noname 0.0580 48 H16 5.0894 9.2931 5.6976 H 1 noname 0.0580 49 H17 4.8649 10.8045 2.7729 H 1 noname 0.0580 50 H18 3.4486 9.6707 2.2505 H 1 noname 0.0580 51 H19 6.9662 -0.9661 3.7354 H 1 noname 0.0654 52 H20 6.6655 3.2536 4.4804 H 1 noname 0.0654 53 H21 10.5851 -1.7866 5.8288 H 1 noname 0.0535 54 H22 9.7196 -2.5415 4.4689 H 1 noname 0.0535 55 H23 10.0198 -0.7870 4.4689 H 1 noname 0.0535 56 H24 9.3583 -0.1730 7.4413 H 1 noname 0.2184 57 H25 10.0440 4.1401 6.8783 H 1 noname 0.0535 58 H26 9.9348 3.0881 5.4467 H 1 noname 0.0535 59 H27 9.1329 4.6773 5.4467 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 12 1 16 13 15 2 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 1 24 20 22 1 25 21 23 2 26 21 24 1 27 23 25 1 28 24 26 2 29 25 27 1 30 25 28 2 31 26 29 1 32 26 28 1 33 27 30 1 34 28 31 1 35 29 32 1 36 2 33 1 37 2 34 1 38 3 35 1 39 3 36 1 40 4 37 1 41 4 38 1 42 5 39 1 43 5 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 23 51 1 55 24 52 1 56 30 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 32 57 1 61 32 58 1 62 32 59 1 @SUBSTRUCTURE 1 noname 1