@MOLECULE 174675 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 2.5864 -3.9823 0.0764 O.3 1 noname -0.3783 2 C1 3.4370 -2.8180 -0.1912 C.3 1 noname 0.0625 3 C2 1.1251 -3.9041 0.0746 C.3 1 noname 0.0599 4 C3 2.8322 -1.4696 0.3407 C.3 1 noname 0.0365 5 C4 0.5562 -2.4584 -0.0257 C.3 1 noname 0.0284 6 N1 1.4137 -1.5501 0.7003 N.3 1 noname -0.0853 7 C5 3.6385 -0.9908 1.5497 C.3 1 noname -0.0469 8 C6 0.8844 -0.8794 1.7838 C.2 1 noname 0.0559 9 N2 0.3348 -1.6510 2.7808 N.2 1 noname -0.2394 10 C7 0.8856 0.5414 1.9276 C.2 1 noname -0.0129 11 C8 -0.1376 -1.1683 3.9615 C.2 1 noname 0.0934 12 C9 0.4142 1.0227 3.1889 C.2 1 noname 0.0507 13 C10 1.2684 1.5127 0.9479 C.2 1 noname -0.0137 14 N3 -0.0628 0.1693 4.1362 N.2 1 noname -0.2328 15 N4 -0.6493 -1.9758 4.9006 N.3 1 noname -0.0697 16 N5 0.4163 2.3668 3.4479 N.2 1 noname -0.2041 17 C11 1.2207 2.9020 1.2419 C.2 1 noname -0.0099 18 C12 0.3784 -2.3969 5.7692 C.3 1 noname -0.0086 19 C13 0.7978 3.3082 2.5315 C.2 1 noname 0.0301 20 C14 0.7706 4.6574 2.8644 C.2 1 noname -0.0382 21 C15 0.9763 5.0527 4.1810 C.2 1 noname -0.0113 22 C16 0.5378 5.6114 1.8806 C.2 1 noname -0.0221 23 C17 0.9491 6.4020 4.5139 C.2 1 noname -0.0052 24 C18 0.5106 6.9607 2.2135 C.2 1 noname -0.0188 25 C19 0.7163 7.3560 3.5301 C.2 1 noname 0.0214 26 C20 1.1651 6.8173 5.8968 C.3 1 noname 0.0708 27 O2 0.6899 8.6665 3.8534 O.3 1 noname -0.2736 28 O3 2.3027 7.6645 5.9645 O.3 1 noname -0.3914 29 C21 -0.6355 9.0425 4.1973 C.3 1 noname 0.0423 30 H1 4.3493 -3.0077 0.3743 H 1 noname 0.0582 31 H2 3.4742 -2.7483 -1.2783 H 1 noname 0.0582 32 H3 0.8254 -4.4260 -0.8342 H 1 noname 0.0580 33 H4 0.8302 -4.2935 1.0491 H 1 noname 0.0580 34 H5 2.8381 -0.7331 -0.4629 H 1 noname 0.0492 35 H6 0.6159 -2.1438 -1.0676 H 1 noname 0.0459 36 H7 -0.4001 -2.4350 0.4967 H 1 noname 0.0459 37 H8 4.0084 -1.8532 2.1043 H 1 noname 0.0247 38 H9 4.4812 -0.3891 1.2092 H 1 noname 0.0247 39 H10 3.0004 -0.3891 2.1968 H 1 noname 0.0247 40 H11 1.6018 1.1891 -0.0381 H 1 noname 0.0632 41 H12 -1.6280 -2.2214 4.9453 H 1 noname 0.1308 42 H13 1.5030 3.6416 0.4926 H 1 noname 0.0645 43 H14 0.0574 -2.2653 6.8026 H 1 noname 0.0396 44 H15 0.5987 -3.4489 5.5883 H 1 noname 0.0396 45 H16 1.2736 -1.8019 5.5883 H 1 noname 0.0396 46 H17 1.1588 4.3047 4.9525 H 1 noname 0.0634 47 H18 0.3766 5.3014 0.8481 H 1 noname 0.0630 48 H19 0.3281 7.7088 1.4420 H 1 noname 0.0650 49 H20 0.3108 7.4284 6.1881 H 1 noname 0.0615 50 H21 1.4154 5.9230 6.4676 H 1 noname 0.0615 51 H22 2.5244 7.8296 6.8838 H 1 noname 0.2105 52 H23 -0.7351 9.0708 5.2824 H 1 noname 0.0535 53 H24 -0.8514 10.0289 3.7868 H 1 noname 0.0535 54 H25 -1.3373 8.3166 3.7868 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 1 20 16 19 1 21 17 19 2 22 19 20 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 25 1 30 25 27 1 31 26 28 1 32 27 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 7 37 1 41 7 38 1 42 7 39 1 43 13 40 1 44 15 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 21 46 1 50 22 47 1 51 24 48 1 52 26 49 1 53 26 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @SUBSTRUCTURE 1 noname 1