@MOLECULE 50358208 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 1.8543 -0.0397 0.0291 S.3 1 noname -0.2208 2 C1 0.1101 0.0744 0.1837 C.2 1 noname 0.0046 3 C2 2.0765 1.6768 -0.2924 C.2 1 noname 0.0325 4 C3 -0.9034 -0.8866 0.3207 C.2 1 noname 0.0737 5 C4 -0.2113 1.4323 0.0588 C.2 1 noname 0.0867 6 C5 0.8403 2.3312 -0.1766 C.2 1 noname 0.0418 7 C6 3.3861 2.3337 -0.3848 C.3 1 noname 0.0333 8 N1 -2.1780 -0.4096 0.3803 N.2 1 noname -0.2276 9 N2 -0.7460 -2.2331 0.2915 N.3 1 noname -0.0828 10 N3 -1.5078 1.8108 0.1135 N.2 1 noname -0.2364 11 C7 0.6687 3.7769 -0.2878 C.3 1 noname 0.0207 12 N4 4.1579 2.1782 0.8637 N.3 1 noname -0.2956 13 C8 -2.5128 0.9045 0.2787 C.2 1 noname 0.0803 14 C9 -0.4283 -2.9732 1.4951 C.3 1 noname 0.0282 15 C10 -1.0871 -2.8863 -0.9499 C.3 1 noname 0.0282 16 C11 5.5931 2.5738 0.6379 C.3 1 noname 0.0119 17 C12 3.3358 2.6972 2.0281 C.3 1 noname 0.0119 18 C13 -3.8748 1.3155 0.3210 C.2 1 noname 0.0076 19 C14 -1.2215 -4.3196 1.5897 C.3 1 noname 0.0599 20 C15 -2.2677 -3.8699 -0.6873 C.3 1 noname 0.0599 21 C16 6.1645 3.1264 1.9734 C.3 1 noname 0.0187 22 C17 3.8157 4.1015 2.3953 C.3 1 noname 0.0187 23 C18 -4.2502 2.6805 0.1850 C.2 1 noname 0.0471 24 C19 -4.9435 0.3933 0.5029 C.2 1 noname 0.0471 25 O1 -2.3529 -4.4196 0.6679 O.3 1 noname -0.3786 26 N5 5.2775 4.1175 2.6854 N.3 1 noname -0.0590 27 N6 -5.5632 3.0649 0.2342 N.2 1 noname -0.2252 28 N7 -6.2458 0.8177 0.5468 N.2 1 noname -0.2252 29 C20 5.7926 4.9929 3.5594 C.2 1 noname 0.0570 30 C21 -6.5586 2.1433 0.4150 C.2 1 noname 0.0970 31 O2 5.0451 5.8082 4.1416 O.2 1 noname -0.2852 32 C22 7.2270 4.9946 3.8315 C.3 1 noname 0.1247 33 N8 -7.8381 2.5385 0.4628 N.3 1 noname -0.0784 34 O3 7.7716 6.2616 3.4931 O.3 1 noname -0.3840 35 C23 7.9060 3.9079 2.9955 C.3 1 noname -0.0303 36 H1 3.9401 1.8020 -1.1584 H 1 noname 0.0489 37 H2 3.1857 3.3997 -0.4931 H 1 noname 0.0489 38 H3 0.6168 4.2143 0.7092 H 1 noname 0.0281 39 H4 1.5144 4.2026 -0.8278 H 1 noname 0.0281 40 H5 -0.2531 3.9928 -0.8278 H 1 noname 0.0281 41 H6 0.6289 -3.2198 1.3979 H 1 noname 0.0459 42 H7 -0.7661 -2.3339 2.3108 H 1 noname 0.0459 43 H8 -1.4426 -2.0952 -1.6101 H 1 noname 0.0459 44 H9 -0.2098 -3.4720 -1.2243 H 1 noname 0.0459 45 H10 6.1335 1.6566 0.4039 H 1 noname 0.0444 46 H11 5.5784 3.3955 -0.0781 H 1 noname 0.0444 47 H12 2.3111 2.7947 1.6695 H 1 noname 0.0444 48 H13 3.5563 2.0530 2.8793 H 1 noname 0.0444 49 H14 -0.5434 -5.1122 1.2733 H 1 noname 0.0580 50 H15 -1.6752 -4.3537 2.5802 H 1 noname 0.0580 51 H16 -3.1854 -3.2922 -0.7982 H 1 noname 0.0580 52 H17 -2.0932 -4.7419 -1.3176 H 1 noname 0.0580 53 H18 6.2343 2.2741 2.6492 H 1 noname 0.0449 54 H19 7.0608 3.6882 1.7104 H 1 noname 0.0449 55 H20 3.6799 4.7228 1.5100 H 1 noname 0.0449 56 H21 3.3226 4.3691 3.3298 H 1 noname 0.0449 57 H22 -3.5040 3.4612 0.0375 H 1 noname 0.0848 58 H23 -4.7582 -0.6752 0.6124 H 1 noname 0.0848 59 H24 7.3831 4.8623 4.9022 H 1 noname 0.0695 60 H25 -8.0621 3.5232 0.4808 H 1 noname 0.1273 61 H26 -8.5784 1.8518 0.4808 H 1 noname 0.1273 62 H27 7.9795 6.7453 4.2959 H 1 noname 0.2111 63 H28 8.3648 3.1736 3.6576 H 1 noname 0.0262 64 H29 7.1637 3.4164 2.3666 H 1 noname 0.0262 65 H30 8.6733 4.3596 2.3666 H 1 noname 0.0262 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 1 13 8 13 2 14 9 14 1 15 9 15 1 16 10 13 1 17 12 16 1 18 12 17 1 19 13 18 1 20 14 19 1 21 15 20 1 22 16 21 1 23 17 22 1 24 18 23 2 25 18 24 1 26 19 25 1 27 20 25 1 28 21 26 1 29 22 26 1 30 23 27 1 31 24 28 2 32 26 29 1 33 27 30 2 34 28 30 1 35 29 31 2 36 32 29 1 37 30 33 1 38 32 34 1 39 32 35 1 40 7 36 1 41 7 37 1 42 11 38 1 43 11 39 1 44 11 40 1 45 14 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 19 49 1 54 19 50 1 55 20 51 1 56 20 52 1 57 21 53 1 58 21 54 1 59 22 55 1 60 22 56 1 61 23 57 1 62 24 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1