@MOLECULE 50389069 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 4.2081 4.2193 2.6679 O.2 1 noname -0.2904 2 C1 4.4035 3.0234 2.9748 C.2 1 noname 0.0582 3 N1 4.2257 2.6046 4.2631 N.3 1 noname 0.0397 4 C2 4.8111 2.0908 1.9901 C.2 1 noname 0.0684 5 C3 4.4351 1.3108 4.6725 C.2 1 noname -0.0088 6 C4 5.0063 0.7633 2.4568 C.2 1 noname -0.0240 7 N2 4.8312 0.4188 3.7564 N.2 1 noname -0.2272 8 C5 4.2455 0.7748 6.0091 C.3 1 noname 0.0574 9 N3 5.2657 -0.2900 1.6938 N.3 1 noname -0.1067 10 C6 5.5086 0.2945 6.6152 C.2 1 noname -0.0213 11 C7 6.6278 -0.6796 1.4226 C.3 1 noname 0.0281 12 C8 4.1402 -1.1541 1.4507 C.3 1 noname 0.0281 13 N4 6.1276 -0.8027 6.1316 N.2 1 noname -0.2216 14 N5 6.2001 0.8646 7.6587 N.3 1 noname -0.0117 15 C9 6.8134 -2.2423 1.3651 C.3 1 noname 0.0599 16 C10 4.4215 -2.5267 2.1530 C.3 1 noname 0.0599 17 C11 7.2506 -0.9567 6.8351 C.2 1 noname 0.0133 18 C12 5.8328 1.9952 8.4124 C.2 1 noname -0.0233 19 C13 7.3136 0.0871 7.7906 C.2 1 noname -0.0456 20 O2 5.7979 -3.0326 2.0762 O.3 1 noname -0.3786 21 C14 8.2459 -1.9662 6.7052 C.2 1 noname -0.0101 22 C15 4.4440 2.2855 8.6949 C.2 1 noname -0.0541 23 C16 6.8359 2.8946 8.9388 C.2 1 noname -0.0541 24 C17 8.4304 0.1573 8.6900 C.2 1 noname -0.0302 25 C18 9.3496 -1.8792 7.6063 C.2 1 noname -0.0438 26 C19 4.0537 3.4237 9.4604 C.2 1 noname -0.0617 27 C20 6.4803 4.0306 9.7271 C.2 1 noname -0.0617 28 C21 9.4447 -0.8367 8.5806 C.2 1 noname -0.0469 29 C22 5.0900 4.2682 9.9657 C.2 1 noname -0.0845 30 H1 3.9247 3.2848 4.9464 H 1 noname 0.1386 31 H2 4.9636 2.3741 0.9486 H 1 noname 0.0708 32 H3 3.9096 1.6134 6.6190 H 1 noname 0.0423 33 H4 3.6081 -0.1012 5.8886 H 1 noname 0.0423 34 H5 6.8299 -0.2853 0.4267 H 1 noname 0.0459 35 H6 7.1914 -0.3106 2.2795 H 1 noname 0.0459 36 H7 3.2931 -0.6798 1.9463 H 1 noname 0.0459 37 H8 4.1207 -1.3152 0.3729 H 1 noname 0.0459 38 H9 6.6934 -2.5352 0.3221 H 1 noname 0.0580 39 H10 7.7406 -2.4686 1.8916 H 1 noname 0.0580 40 H11 4.2594 -2.3691 3.2193 H 1 noname 0.0580 41 H12 3.8371 -3.2751 1.6177 H 1 noname 0.0580 42 H13 8.1676 -2.7583 5.9605 H 1 noname 0.0645 43 H14 3.6644 1.6234 8.3179 H 1 noname 0.0642 44 H15 7.8909 2.7108 8.7354 H 1 noname 0.0642 45 H16 8.5064 0.9464 9.4380 H 1 noname 0.0643 46 H17 10.1398 -2.6278 7.5490 H 1 noname 0.0623 47 H18 3.0027 3.6400 9.6520 H 1 noname 0.0623 48 H19 7.2441 4.6939 10.1328 H 1 noname 0.0623 49 H20 10.3038 -0.7992 9.2504 H 1 noname 0.0623 50 H21 4.8064 5.1355 10.5619 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 20 1 22 17 21 1 23 17 19 2 24 18 22 2 25 18 23 1 26 19 24 1 27 21 25 2 28 22 26 1 29 23 27 2 30 24 28 2 31 25 28 1 32 26 29 2 33 27 29 1 34 3 30 1 35 4 31 1 36 8 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 21 42 1 47 22 43 1 48 23 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1