@MOLECULE 172234 69 73 1 SMALL USER_CHARGES @ATOM 1 F1 6.1603 5.3041 9.9630 F 1 noname -0.1570 2 C1 6.2202 6.5654 9.6495 C.2 1 noname 0.0637 3 C2 5.9977 7.5917 10.6242 C.2 1 noname 0.0393 4 C3 6.5100 6.9902 8.3214 C.2 1 noname 0.0195 5 C4 5.8250 7.3147 12.0587 C.2 1 noname 0.0311 6 C5 5.9672 8.9813 10.3171 C.2 1 noname -0.0003 7 C6 6.5695 8.4066 7.9657 C.2 1 noname -0.0104 8 O1 5.0788 8.0272 12.7645 O.2 1 noname -0.2914 9 N1 6.5531 6.1782 12.6399 N.3 1 noname -0.0634 10 C7 6.2581 9.3716 8.9844 C.2 1 noname -0.0350 11 C8 6.9620 8.8819 6.6242 C.2 1 noname -0.0052 12 C9 6.0955 5.8531 13.9986 C.3 1 noname 0.0190 13 C10 7.9963 5.9022 12.3942 C.3 1 noname 0.0190 14 C11 6.5868 10.1569 6.0186 C.2 1 noname 0.0144 15 C12 7.8019 7.9895 5.8719 C.2 1 noname -0.0206 16 C13 5.9901 4.3187 13.9549 C.3 1 noname 0.0119 17 C14 8.0373 4.3547 12.2594 C.3 1 noname 0.0119 18 C15 5.8670 11.1436 6.5380 C.1 1 noname -0.0194 19 C16 7.0067 10.4494 4.6979 C.2 1 noname 0.0216 20 C17 8.2015 8.3286 4.5590 C.2 1 noname -0.0093 21 N2 7.1179 3.6132 13.2099 N.3 1 noname -0.2977 22 C18 5.2226 12.0683 6.9710 C.1 1 noname -0.0287 23 N3 7.7775 9.5278 4.0445 N.2 1 noname -0.2584 24 C19 6.6267 11.7019 4.0510 C.3 1 noname 0.0440 25 C20 6.7044 2.3256 12.5743 C.3 1 noname 0.0097 26 C21 4.5026 13.0738 7.4627 C.2 1 noname -0.0258 27 C22 7.8863 12.4875 3.6810 C.3 1 noname -0.0597 28 C23 6.1895 1.2720 13.5723 C.3 1 noname -0.0375 29 C24 5.6056 2.3735 11.4786 C.3 1 noname -0.0375 30 C25 3.4389 12.8058 8.3797 C.2 1 noname 0.0129 31 C26 4.7704 14.4344 7.0989 C.2 1 noname -0.0244 32 C27 5.5459 0.2211 12.6731 C.3 1 noname -0.0517 33 C28 5.0435 0.9508 11.4192 C.3 1 noname -0.0517 34 N4 2.7249 13.8861 8.8645 N.2 1 noname -0.2633 35 C29 4.0206 15.5336 7.6118 C.2 1 noname -0.0315 36 C30 2.9762 15.1975 8.5189 C.2 1 noname 0.0172 37 N5 2.2238 16.1727 9.0466 N.3 1 noname -0.1209 38 H1 6.6884 6.2225 7.5685 H 1 noname 0.0660 39 H2 5.7285 9.7235 11.0788 H 1 noname 0.0631 40 H3 6.2420 10.4334 8.7384 H 1 noname 0.0629 41 H4 6.8908 6.1331 14.6894 H 1 noname 0.0449 42 H5 5.0967 6.2726 14.1186 H 1 noname 0.0449 43 H6 8.2558 6.3450 11.4326 H 1 noname 0.0449 44 H7 8.5428 6.1905 13.2922 H 1 noname 0.0449 45 H8 8.1392 7.0462 6.3015 H 1 noname 0.0645 46 H9 6.0754 3.9869 14.9897 H 1 noname 0.0444 47 H10 5.0867 4.1005 13.3854 H 1 noname 0.0444 48 H11 7.6605 4.1272 11.2622 H 1 noname 0.0444 49 H12 9.0453 4.0523 12.5432 H 1 noname 0.0444 50 H13 8.8275 7.6746 3.9519 H 1 noname 0.0839 51 H14 6.1293 11.4209 3.1227 H 1 noname 0.0329 52 H15 6.0892 12.2775 4.8046 H 1 noname 0.0329 53 H16 7.6770 2.0970 12.1385 H 1 noname 0.0467 54 H17 8.3964 12.8056 4.5902 H 1 noname 0.0234 55 H18 8.5510 11.8532 3.0945 H 1 noname 0.0234 56 H19 7.6091 13.3635 3.0945 H 1 noname 0.0234 57 H20 7.0507 0.8147 14.0595 H 1 noname 0.0282 58 H21 5.4020 1.7276 14.1726 H 1 noname 0.0282 59 H22 4.8077 3.0268 11.8315 H 1 noname 0.0282 60 H23 6.0920 2.5740 10.5239 H 1 noname 0.0282 61 H24 3.1775 11.7981 8.7027 H 1 noname 0.0853 62 H25 5.5810 14.6426 6.4005 H 1 noname 0.0637 63 H26 6.3355 -0.4615 12.3589 H 1 noname 0.0267 64 H27 4.6719 -0.1621 13.1997 H 1 noname 0.0267 65 H28 3.9592 1.0273 11.4996 H 1 noname 0.0267 66 H29 5.4928 0.4608 10.5554 H 1 noname 0.0267 67 H30 4.2322 16.5647 7.3285 H 1 noname 0.0656 68 H31 2.6328 17.0745 9.2455 H 1 noname 0.1257 69 H32 1.2478 16.0059 9.2455 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 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 32 33 1 39 34 36 2 40 35 36 1 41 36 37 1 42 4 38 1 43 6 39 1 44 10 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 20 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 35 67 1 72 37 68 1 73 37 69 1 @SUBSTRUCTURE 1 noname 1