@MOLECULE 35598 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 1.8317 -3.1612 4.7591 O.2 1 noname -0.2950 2 C1 1.6921 -1.9990 4.3206 C.2 1 noname 0.0145 3 N1 1.7275 -1.7722 3.0004 N.3 1 noname -0.0679 4 C2 1.5002 -0.9418 5.2024 C.2 1 noname -0.0115 5 C3 2.5557 -2.6604 2.1187 C.3 1 noname 0.0079 6 C4 0.9387 -0.6340 2.4235 C.3 1 noname 0.0079 7 C5 1.4634 -1.1769 6.5719 C.2 1 noname -0.0181 8 C6 1.3450 0.3506 4.7148 C.2 1 noname -0.0181 9 C7 2.9884 -2.0242 0.7718 C.3 1 noname -0.0190 10 C8 0.5956 -0.8023 0.9210 C.3 1 noname -0.0190 11 C9 1.2715 -0.1198 7.4537 C.2 1 noname -0.0465 12 C10 1.1530 1.4078 5.5966 C.2 1 noname -0.0465 13 C11 1.8892 -1.1250 0.1037 C.3 1 noname 0.0498 14 C12 1.1163 1.1726 6.9661 C.2 1 noname -0.0446 15 N2 2.5061 0.0421 -0.4474 N.3 1 noname 0.0477 16 N3 2.5421 1.2456 0.0636 N.2 1 noname -0.2883 17 C13 3.1513 0.0373 -1.6201 C.2 1 noname 0.1132 18 C14 3.1946 2.1054 -0.7537 C.2 1 noname 0.0336 19 N4 3.4331 -0.9626 -2.5066 N.2 1 noname -0.2417 20 C15 3.5789 1.3327 -1.8452 C.2 1 noname -0.0156 21 C16 4.1313 -0.7207 -3.6603 C.2 1 noname 0.0747 22 C17 4.2953 1.5910 -3.0262 C.2 1 noname 0.0578 23 N5 4.5123 0.5646 -3.8756 N.2 1 noname -0.2573 24 C18 4.4983 -1.7072 -4.6265 C.2 1 noname -0.0098 25 N6 4.9049 2.7462 -3.3393 N.3 1 noname -0.0868 26 C19 5.3009 -1.3609 -5.7830 C.2 1 noname 0.0068 27 C20 4.0550 -3.0610 -4.4434 C.2 1 noname -0.0326 28 C21 4.2270 3.8006 -4.0506 C.3 1 noname 0.0281 29 C22 6.3276 2.7855 -3.1237 C.3 1 noname 0.0281 30 C23 5.6471 -2.3485 -6.7485 C.2 1 noname 0.0107 31 C24 4.3927 -4.0619 -5.4006 C.2 1 noname -0.0396 32 C25 5.1045 4.4474 -5.1846 C.3 1 noname 0.0599 33 C26 7.0489 2.8998 -4.5014 C.3 1 noname 0.0599 34 O2 6.3916 -2.0346 -7.8300 O.3 1 noname -0.2851 35 C27 5.1796 -3.6874 -6.5354 C.2 1 noname -0.0150 36 O3 6.3642 3.7516 -5.4860 O.3 1 noname -0.3786 37 H1 3.4727 -2.8380 2.6805 H 1 noname 0.0436 38 H2 1.9013 -3.4945 1.8657 H 1 noname 0.0436 39 H3 -0.0104 -0.6442 2.9595 H 1 noname 0.0436 40 H4 1.5954 0.2330 2.4946 H 1 noname 0.0436 41 H5 1.5852 -2.1904 6.9543 H 1 noname 0.0630 42 H6 1.3738 0.5350 3.6409 H 1 noname 0.0630 43 H7 3.8147 -1.3566 1.0161 H 1 noname 0.0299 44 H8 3.1465 -2.8607 0.0911 H 1 noname 0.0299 45 H9 -0.0493 -1.6779 0.8476 H 1 noname 0.0299 46 H10 0.2390 0.1679 0.5750 H 1 noname 0.0299 47 H11 1.2427 -0.3042 8.5276 H 1 noname 0.0622 48 H12 1.0313 2.4212 5.2142 H 1 noname 0.0622 49 H13 1.5000 -1.6691 -0.7569 H 1 noname 0.0528 50 H14 0.9658 2.0016 7.6576 H 1 noname 0.0622 51 H15 3.3689 3.1665 -0.5755 H 1 noname 0.0865 52 H16 5.6505 -0.3390 -5.9294 H 1 noname 0.0657 53 H17 3.4583 -3.3308 -3.5720 H 1 noname 0.0630 54 H18 3.3838 3.3032 -4.5300 H 1 noname 0.0459 55 H19 4.0503 4.5653 -3.2942 H 1 noname 0.0459 56 H20 6.5119 3.7035 -2.5656 H 1 noname 0.0459 57 H21 6.5821 1.8207 -2.6850 H 1 noname 0.0459 58 H22 4.0567 -5.0903 -5.2678 H 1 noname 0.0623 59 H23 4.5313 4.3711 -6.1085 H 1 noname 0.0580 60 H24 5.4215 5.4241 -4.8190 H 1 noname 0.0580 61 H25 7.9982 3.4032 -4.3185 H 1 noname 0.0580 62 H26 7.0365 1.9047 -4.9462 H 1 noname 0.0580 63 H27 6.6874 -2.8404 -8.2598 H 1 noname 0.2181 64 H28 5.4335 -4.4537 -7.2677 H 1 noname 0.0650 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 15 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 2 26 21 24 1 27 22 25 1 28 22 23 1 29 24 26 2 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 1 34 27 31 2 35 28 32 1 36 29 33 1 37 30 34 1 38 30 35 2 39 31 35 1 40 32 36 1 41 33 36 1 42 5 37 1 43 5 38 1 44 6 39 1 45 6 40 1 46 7 41 1 47 8 42 1 48 9 43 1 49 9 44 1 50 10 45 1 51 10 46 1 52 11 47 1 53 12 48 1 54 13 49 1 55 14 50 1 56 18 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 31 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 33 62 1 68 34 63 1 69 35 64 1 @SUBSTRUCTURE 1 noname 1