@MOLECULE 115904 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 3.7028 3.3335 0.5055 O.2 1 noname -0.2919 2 C1 2.6619 3.1094 -0.1493 C.2 1 noname 0.0276 3 N1 2.0489 4.1599 -1.0162 N.3 1 noname -0.0625 4 C2 1.9927 1.8011 -0.0967 C.2 1 noname 0.0246 5 C3 2.6782 5.4710 -0.6623 C.3 1 noname 0.0297 6 C4 0.5501 4.1438 -1.2464 C.3 1 noname 0.0297 7 C5 2.2293 0.8380 -1.1244 C.2 1 noname 0.0466 8 C6 1.0549 1.6234 0.9655 C.2 1 noname -0.0018 9 C7 1.8303 6.3100 0.3544 C.3 1 noname 0.0600 10 C8 -0.2482 5.3134 -0.5919 C.3 1 noname 0.0600 11 O2 3.1638 1.0452 -2.0764 O.3 1 noname -0.2683 12 C9 1.4430 -0.3485 -1.1077 C.2 1 noname 0.0106 13 C10 0.2785 0.4340 0.9581 C.2 1 noname -0.0298 14 O3 0.4595 5.8464 0.5601 O.3 1 noname -0.3786 15 C11 4.4090 0.5207 -1.6394 C.3 1 noname 0.0423 16 C12 0.4627 -0.5659 -0.0780 C.2 1 noname -0.0054 17 C13 -0.3351 -1.7749 -0.0445 C.2 1 noname 0.0476 18 N2 -1.5620 -1.6345 0.5628 N.2 1 noname -0.2225 19 C14 0.0372 -3.0765 -0.5446 C.2 1 noname 0.0404 20 C15 -2.4479 -2.6504 0.7646 C.2 1 noname 0.0454 21 C16 1.1508 -3.4393 -1.1655 C.1 1 noname -0.0101 22 C17 -0.8899 -4.1113 -0.3216 C.2 1 noname 0.0369 23 N3 -2.0723 -3.8814 0.3130 N.2 1 noname -0.2311 24 C18 2.1494 -3.8047 -1.7372 C.1 1 noname -0.0269 25 C19 -0.5770 -5.4614 -0.7810 C.3 1 noname 0.0467 26 C20 3.2568 -4.1916 -2.3687 C.2 1 noname -0.0258 27 C21 -0.5580 -6.4155 0.4150 C.3 1 noname -0.0597 28 C22 4.1481 -3.2145 -2.9119 C.2 1 noname 0.0129 29 C23 3.5867 -5.5792 -2.5176 C.2 1 noname -0.0243 30 N4 5.2843 -3.6704 -3.5542 N.2 1 noname -0.2633 31 C24 4.7648 -6.0274 -3.1843 C.2 1 noname -0.0315 32 C25 5.6076 -5.0035 -3.7011 C.2 1 noname 0.0173 33 N5 6.7352 -5.3403 -4.3419 N.3 1 noname -0.1209 34 H1 3.6093 5.2120 -0.1583 H 1 noname 0.0459 35 H2 2.7018 6.0352 -1.5946 H 1 noname 0.0459 36 H3 0.4315 4.2649 -2.3231 H 1 noname 0.0459 37 H4 0.2022 3.2331 -0.7588 H 1 noname 0.0459 38 H5 0.9362 2.3680 1.7526 H 1 noname 0.0631 39 H6 2.2998 6.1918 1.3309 H 1 noname 0.0580 40 H7 1.7124 7.3041 -0.0769 H 1 noname 0.0580 41 H8 -0.2831 6.1331 -1.3095 H 1 noname 0.0580 42 H9 -1.1738 4.8996 -0.1916 H 1 noname 0.0580 43 H10 1.5925 -1.0949 -1.8879 H 1 noname 0.0657 44 H11 -0.4589 0.2886 1.7476 H 1 noname 0.0629 45 H12 4.4361 0.5093 -0.5498 H 1 noname 0.0535 46 H13 4.5278 -0.4950 -2.0165 H 1 noname 0.0535 47 H14 5.2187 1.1453 -2.0165 H 1 noname 0.0535 48 H15 -3.4049 -2.4873 1.2602 H 1 noname 0.1061 49 H16 -1.4045 -5.7580 -1.4255 H 1 noname 0.0329 50 H17 0.4358 -5.4147 -1.1810 H 1 noname 0.0329 51 H18 -0.5637 -7.4454 0.0583 H 1 noname 0.0234 52 H19 0.3415 -6.2403 1.0052 H 1 noname 0.0234 53 H20 -1.4382 -6.2403 1.0336 H 1 noname 0.0234 54 H21 3.9649 -2.1425 -2.8379 H 1 noname 0.0853 55 H22 2.9105 -6.3280 -2.1050 H 1 noname 0.0637 56 H23 5.0059 -7.0850 -3.2919 H 1 noname 0.0656 57 H24 6.9097 -6.3054 -4.5834 H 1 noname 0.1257 58 H25 7.4105 -4.6292 -4.5834 H 1 noname 0.1257 @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 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 3 26 22 25 1 27 22 23 1 28 24 26 1 29 25 27 1 30 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 12 43 1 47 13 44 1 48 15 45 1 49 15 46 1 50 15 47 1 51 20 48 1 52 25 49 1 53 25 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 31 56 1 60 33 57 1 61 33 58 1 @SUBSTRUCTURE 1 noname 1