@MOLECULE 136387 51 56 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4250 4.2969 5.1545 O.2 1 noname -0.2714 2 C1 -1.9007 5.0671 4.3212 C.2 1 noname 0.0500 3 N1 -0.6948 4.8758 3.5667 N.3 1 noname -0.0951 4 N2 -2.3685 6.3825 3.8791 N.3 1 noname -0.0527 5 C2 -0.4537 3.7701 2.7573 C.2 1 noname 0.0793 6 C3 0.0519 6.0902 3.7495 C.3 1 noname 0.0407 7 C4 -1.1152 7.1239 3.7951 C.3 1 noname 0.0319 8 N3 -1.1025 2.6059 3.0569 N.2 1 noname -0.1935 9 C5 0.4238 3.8057 1.6160 C.2 1 noname 0.0194 10 C6 1.3638 6.4536 2.9681 C.3 1 noname -0.0350 11 C7 -1.1160 8.1845 2.6598 C.3 1 noname -0.0357 12 C8 -0.9210 1.4906 2.2857 C.2 1 noname 0.0183 13 C9 0.6166 2.6418 0.8522 C.2 1 noname -0.0355 14 C10 1.5669 7.9377 2.6220 C.3 1 noname -0.0516 15 C11 0.2888 8.7752 2.2900 C.3 1 noname -0.0517 16 N4 -0.0742 1.5305 1.2281 N.3 1 noname -0.0607 17 C12 -1.4756 0.2330 2.3685 C.2 1 noname 0.0610 18 N5 -0.0266 0.3949 0.6277 N.2 1 noname -0.2973 19 C13 -2.4240 -0.2259 3.3198 C.2 1 noname -0.0277 20 C14 -0.8690 -0.4288 1.2870 C.2 1 noname 0.0443 21 C15 -2.9049 -1.5724 3.2269 C.2 1 noname -0.0256 22 C16 -2.9234 0.6849 4.3174 C.2 1 noname -0.0256 23 C17 -3.8743 -2.0317 4.1493 C.2 1 noname -0.0241 24 C18 -3.8932 0.2458 5.2379 C.2 1 noname -0.0241 25 C19 -4.3169 -1.1189 5.1677 C.2 1 noname -0.0118 26 C20 -5.0420 -1.5808 6.2755 C.2 1 noname -0.0332 27 N6 -5.6722 -0.8081 7.1755 N.2 1 noname -0.2368 28 N7 -5.0234 -2.8501 6.7024 N.3 1 noname -0.0439 29 C21 -5.9851 -1.5704 8.2269 C.2 1 noname 0.0067 30 C22 -5.5699 -2.8633 7.9219 C.2 1 noname -0.0813 31 H1 -3.3085 6.6960 3.6835 H 1 noname 0.1327 32 H2 0.6411 5.9114 4.6489 H 1 noname 0.0493 33 H3 -1.0427 7.7175 4.7064 H 1 noname 0.0486 34 H4 0.9450 4.7188 1.3285 H 1 noname 0.0670 35 H5 2.1851 6.2092 3.6417 H 1 noname 0.0283 36 H6 1.2814 5.9511 2.0043 H 1 noname 0.0283 37 H7 -1.4557 7.6537 1.7704 H 1 noname 0.0283 38 H8 -1.6947 9.0222 3.0489 H 1 noname 0.0283 39 H9 1.2839 2.6020 -0.0087 H 1 noname 0.0815 40 H10 1.9768 8.3807 3.5297 H 1 noname 0.0267 41 H11 2.1559 7.9307 1.7049 H 1 noname 0.0267 42 H12 0.2823 8.8507 1.2027 H 1 noname 0.0267 43 H13 0.3819 9.6749 2.8983 H 1 noname 0.0267 44 H14 -1.0334 -1.4653 0.9925 H 1 noname 0.0864 45 H15 -2.5336 -2.2468 2.4553 H 1 noname 0.0629 46 H16 -2.5652 1.7128 4.3762 H 1 noname 0.0629 47 H17 -4.2642 -3.0471 4.0783 H 1 noname 0.0630 48 H18 -4.3003 0.9361 5.9767 H 1 noname 0.0630 49 H19 -4.6642 -3.6484 6.1987 H 1 noname 0.1537 50 H20 -6.4724 -1.2152 9.1349 H 1 noname 0.0853 51 H21 -5.6594 -3.7532 8.5449 H 1 noname 0.0806 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 7 4 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 1 11 7 11 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 17 2 18 13 16 1 19 14 15 1 20 16 18 1 21 17 19 1 22 17 20 1 23 18 20 2 24 19 21 2 25 19 22 1 26 21 23 1 27 22 24 2 28 23 25 2 29 24 25 1 30 25 26 1 31 26 27 2 32 26 28 1 33 27 29 1 34 28 30 1 35 29 30 2 36 4 31 1 37 6 32 1 38 7 33 1 39 9 34 1 40 10 35 1 41 10 36 1 42 11 37 1 43 11 38 1 44 13 39 1 45 14 40 1 46 14 41 1 47 15 42 1 48 15 43 1 49 20 44 1 50 21 45 1 51 22 46 1 52 23 47 1 53 24 48 1 54 28 49 1 55 29 50 1 56 30 51 1 @SUBSTRUCTURE 1 noname 1