@MOLECULE 172250 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 3.1122 6.3538 3.2578 F 1 noname -0.1573 2 C1 2.2072 5.4296 3.1177 C.2 1 noname 0.0627 3 C2 2.4864 4.1008 3.5715 C.2 1 noname 0.0421 4 C3 0.9690 5.7584 2.5207 C.2 1 noname 0.0096 5 C4 3.7541 3.6142 4.0653 C.2 1 noname 0.0310 6 C5 1.5065 3.0891 3.4875 C.2 1 noname 0.0119 7 C6 0.0325 4.6926 2.4249 C.2 1 noname -0.0143 8 O1 3.8715 2.5742 4.7488 O.2 1 noname -0.2915 9 N1 4.8893 4.4609 3.6854 N.3 1 noname -0.0650 10 C7 0.2230 3.3452 2.8967 C.2 1 noname -0.0286 11 C8 6.0603 4.0954 4.4922 C.3 1 noname 0.0195 12 C9 4.8609 5.4685 2.6994 C.3 1 noname -0.0051 13 C10 -0.8133 2.3020 2.7775 C.2 1 noname -0.0060 14 C11 7.2817 4.6946 3.7304 C.3 1 noname -0.0241 15 C12 5.9364 4.4780 6.0142 C.3 1 noname -0.0241 16 C13 -2.1220 2.5302 2.1724 C.2 1 noname 0.0107 17 C14 -0.5398 0.9749 3.2824 C.2 1 noname -0.0233 18 C15 8.3313 5.4657 4.5872 C.3 1 noname -0.0003 19 C16 6.4487 5.9026 6.3369 C.3 1 noname -0.0003 20 C17 -2.5539 3.6492 1.6644 C.1 1 noname -0.0200 21 C18 -3.0832 1.4911 2.0854 C.2 1 noname 0.0199 22 C19 -1.5243 -0.0314 3.1762 C.2 1 noname -0.0099 23 N2 7.8267 6.1659 5.8171 N.3 1 noname -0.3034 24 C20 -2.9286 4.6886 1.2032 C.1 1 noname -0.0287 25 N3 -2.7271 0.2711 2.5928 N.2 1 noname -0.2620 26 C21 -4.3938 1.7130 1.4816 C.3 1 noname 0.0381 27 C22 8.0264 7.6071 5.6738 C.3 1 noname -0.0046 28 C23 -3.3221 5.7858 0.7168 C.2 1 noname -0.0258 29 C24 9.5175 7.9002 5.4956 C.3 1 noname -0.0524 30 C25 -2.7845 7.0109 1.2187 C.2 1 noname 0.0129 31 C26 -4.2892 5.8033 -0.3159 C.2 1 noname -0.0244 32 N4 -3.2430 8.1892 0.6604 N.2 1 noname -0.2633 33 C27 -4.7463 7.0293 -0.8753 C.2 1 noname -0.0315 34 C28 -4.1726 8.2287 -0.3336 C.2 1 noname 0.0172 35 N5 -4.5615 9.4160 -0.8181 N.3 1 noname -0.1209 36 H1 0.7516 6.7635 2.1595 H 1 noname 0.0653 37 H2 1.7430 2.1011 3.8825 H 1 noname 0.0638 38 H3 -0.9176 4.9300 1.9463 H 1 noname 0.0630 39 H4 6.1195 3.0077 4.5300 H 1 noname 0.0473 40 H5 4.8333 6.4464 3.1800 H 1 noname 0.0399 41 H6 5.7534 5.3941 2.0780 H 1 noname 0.0399 42 H7 3.9741 5.3439 2.0780 H 1 noname 0.0399 43 H8 7.8173 3.8350 3.3275 H 1 noname 0.0296 44 H9 6.8605 5.4396 3.0554 H 1 noname 0.0296 45 H10 4.8699 4.4925 6.2388 H 1 noname 0.0296 46 H11 6.5978 3.7999 6.5535 H 1 noname 0.0296 47 H12 0.4159 0.7312 3.7466 H 1 noname 0.0645 48 H13 9.0183 4.7103 4.9686 H 1 noname 0.0431 49 H14 8.7031 6.2694 3.9516 H 1 noname 0.0431 50 H15 5.8010 6.5957 5.8000 H 1 noname 0.0431 51 H16 6.5333 5.9650 7.4218 H 1 noname 0.0431 52 H17 -1.3555 -1.0431 3.5450 H 1 noname 0.0839 53 H18 -5.1390 1.8392 2.2670 H 1 noname 0.0296 54 H19 -4.3619 2.6102 0.8635 H 1 noname 0.0296 55 H20 -4.6590 0.8552 0.8635 H 1 noname 0.0296 56 H21 7.5230 7.8895 4.7491 H 1 noname 0.0427 57 H22 7.7153 8.0489 6.6205 H 1 noname 0.0427 58 H23 9.9890 7.9928 6.4740 H 1 noname 0.0243 59 H24 9.9845 7.0850 4.9430 H 1 noname 0.0243 60 H25 9.6412 8.8315 4.9430 H 1 noname 0.0243 61 H26 -2.0386 7.0461 2.0127 H 1 noname 0.0853 62 H27 -4.6879 4.8586 -0.6859 H 1 noname 0.0637 63 H28 -5.4910 7.0487 -1.6710 H 1 noname 0.0656 64 H29 -3.8769 10.1357 -1.0007 H 1 noname 0.1257 65 H30 -5.5393 9.5911 -1.0007 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 1 22 17 22 2 23 18 23 1 24 19 23 1 25 20 24 3 26 21 25 2 27 21 26 1 28 22 25 1 29 23 27 1 30 24 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 7 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 12 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 22 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 33 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1