@MOLECULE 174433 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 7.2197 -2.2244 -2.3133 O.2 1 noname -0.2976 2 C1 6.3723 -1.6026 -1.6367 C.2 1 noname 0.0084 3 N1 6.7570 -0.9012 -0.5617 N.3 1 noname -0.0882 4 C2 5.0309 -1.6388 -1.9993 C.2 1 noname -0.0030 5 C3 4.0485 -0.9380 -1.2429 C.2 1 noname 0.0079 6 C4 4.5975 -2.3815 -3.1435 C.2 1 noname -0.0094 7 C5 2.6586 -0.9791 -1.6279 C.2 1 noname -0.0146 8 C6 3.2320 -2.4487 -3.5637 C.2 1 noname -0.0379 9 C7 1.7119 -0.2890 -0.8150 C.2 1 noname 0.0304 10 C8 2.2658 -1.7379 -2.8005 C.2 1 noname -0.0181 11 N2 2.1041 0.8331 -0.1023 N.2 1 noname -0.2025 12 C9 0.3780 -0.7729 -0.6757 C.2 1 noname -0.0085 13 C10 1.2900 1.5009 0.7493 C.2 1 noname 0.0514 14 C11 -0.5136 -0.1050 0.1639 C.2 1 noname -0.0133 15 N3 1.7327 2.5576 1.5158 N.2 1 noname -0.2307 16 C12 -0.0455 1.0359 0.8711 C.2 1 noname -0.0106 17 C13 0.9185 3.1975 2.3970 C.2 1 noname 0.0951 18 C14 -0.8511 1.7508 1.7588 C.2 1 noname 0.0566 19 N4 -0.3556 2.7733 2.4680 N.2 1 noname -0.2373 20 N5 1.2420 4.2102 3.2631 N.3 1 noname -0.0577 21 N6 -2.1014 1.4563 2.0611 N.3 1 noname -0.0853 22 C15 2.4464 4.1390 4.0571 C.3 1 noname 0.0074 23 C16 0.3136 5.3064 3.4884 C.3 1 noname 0.0074 24 C17 -3.1579 2.0763 1.2905 C.3 1 noname 0.0365 25 C18 -2.2050 0.7387 3.3069 C.3 1 noname 0.0284 26 C19 2.2648 4.4788 5.5774 C.3 1 noname -0.0246 27 C20 -0.2465 5.2443 4.9406 C.3 1 noname -0.0246 28 C21 -4.4070 2.2076 2.1961 C.3 1 noname 0.0625 29 C22 -3.4928 1.1967 0.0842 C.3 1 noname -0.0469 30 C23 -2.9451 1.7707 4.2031 C.3 1 noname 0.0599 31 C24 0.8281 4.9095 6.0232 C.3 1 noname 0.0064 32 O2 -4.1432 2.3755 3.6143 O.3 1 noname -0.3783 33 N7 0.2896 3.9196 6.9546 N.3 1 noname -0.3276 34 H1 7.7256 -0.6369 -0.4513 H 1 noname 0.1274 35 H2 6.0785 -0.6369 0.1382 H 1 noname 0.1274 36 H3 4.3611 -0.3690 -0.3673 H 1 noname 0.0637 37 H4 5.3446 -2.9229 -3.7239 H 1 noname 0.0630 38 H5 2.9363 -3.0250 -4.4403 H 1 noname 0.0623 39 H6 1.2227 -1.7749 -3.1147 H 1 noname 0.0629 40 H7 0.0382 -1.6579 -1.2137 H 1 noname 0.0645 41 H8 -1.5388 -0.4616 0.2636 H 1 noname 0.0632 42 H9 2.7392 3.0908 3.9950 H 1 noname 0.0436 43 H10 3.0875 4.9101 3.6300 H 1 noname 0.0436 44 H11 0.9101 6.2143 3.3992 H 1 noname 0.0436 45 H12 -0.5154 5.1294 2.8031 H 1 noname 0.0436 46 H13 -2.7846 3.0448 0.9577 H 1 noname 0.0492 47 H14 -2.8516 -0.1214 3.1330 H 1 noname 0.0459 48 H15 -1.1921 0.5921 3.6820 H 1 noname 0.0459 49 H16 2.4623 3.5468 6.1072 H 1 noname 0.0295 50 H17 2.8941 5.3508 5.7555 H 1 noname 0.0295 51 H18 -0.5931 6.2526 5.1672 H 1 noname 0.0295 52 H19 -0.9492 4.4112 4.9512 H 1 noname 0.0295 53 H20 -4.9071 3.1321 1.9075 H 1 noname 0.0582 54 H21 -4.9391 1.2582 2.1352 H 1 noname 0.0582 55 H22 -3.4143 0.1469 0.3670 H 1 noname 0.0247 56 H23 -4.5089 1.4082 -0.2488 H 1 noname 0.0247 57 H24 -2.7938 1.4082 -0.7250 H 1 noname 0.0247 58 H25 -3.3183 1.2218 5.0677 H 1 noname 0.0580 59 H26 -2.2621 2.6086 4.3428 H 1 noname 0.0580 60 H27 0.9818 5.8551 6.5432 H 1 noname 0.0463 61 H28 -0.6648 3.9957 7.2763 H 1 noname 0.1186 62 H29 0.8719 3.1597 7.2763 H 1 noname 0.1186 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 9 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 31 1 35 28 32 1 36 30 32 1 37 31 33 1 38 3 34 1 39 3 35 1 40 5 36 1 41 6 37 1 42 8 38 1 43 10 39 1 44 12 40 1 45 14 41 1 46 22 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1