@MOLECULE 116185 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 -3.4767 -6.0219 0.3411 F 1 noname -0.1568 2 C1 -2.3361 -6.0524 -0.2840 C.2 1 noname 0.0675 3 C2 -1.5310 -4.8841 -0.4388 C.2 1 noname 0.0465 4 C3 -1.8205 -7.2580 -0.8534 C.2 1 noname 0.0321 5 C4 -2.1189 -3.6215 0.0540 C.2 1 noname 0.0318 6 C5 -0.2429 -4.9027 -1.0717 C.2 1 noname 0.0036 7 C6 -0.5485 -7.3108 -1.5488 C.2 1 noname -0.0001 8 O1 -3.2656 -3.5903 0.5505 O.2 1 noname -0.2914 9 N1 -1.2973 -2.3926 -0.0624 N.3 1 noname -0.0650 10 C7 0.2300 -6.1091 -1.6243 C.2 1 noname -0.0217 11 C8 0.0078 -8.5114 -2.1657 C.2 1 noname 0.0476 12 C9 -1.6801 -1.4179 0.9925 C.3 1 noname 0.0067 13 C10 -1.2911 -1.8218 -1.4508 C.3 1 noname 0.0067 14 N2 1.1959 -8.3948 -2.8818 N.2 1 noname -0.2222 15 C11 -0.5510 -9.8341 -2.0912 C.2 1 noname 0.0406 16 C12 -0.5010 -0.4200 1.1286 C.3 1 noname -0.0317 17 C13 -0.4195 -0.5428 -1.6009 C.3 1 noname -0.0317 18 C14 1.8391 -9.4385 -3.4768 C.2 1 noname 0.0454 19 C15 -1.6484 -10.1335 -1.4802 C.1 1 noname -0.0101 20 C16 0.1230 -10.9073 -2.7058 C.2 1 noname 0.0370 21 C17 -0.0060 0.1268 -0.2501 C.3 1 noname -0.0018 22 N3 1.2889 -10.6784 -3.3717 N.2 1 noname -0.2309 23 C18 -2.6712 -10.2759 -0.8808 C.1 1 noname -0.0269 24 C19 -0.4253 -12.2583 -2.6294 C.3 1 noname 0.0467 25 C20 1.4939 0.4153 -0.2243 C.3 1 noname 0.0049 26 C21 -0.2053 1.6307 -0.3727 C.3 1 noname 0.0049 27 C22 -3.7943 -10.4125 -0.2140 C.2 1 noname -0.0258 28 C23 -0.7012 -12.7773 -4.0420 C.3 1 noname -0.0597 29 N4 1.2474 1.8507 -0.4261 N.3 1 noname -0.3051 30 C24 -3.7798 -10.3515 1.2103 C.2 1 noname 0.0129 31 C25 -5.0008 -10.6774 -0.9256 C.2 1 noname -0.0243 32 C26 1.6723 2.5898 0.7616 C.3 1 noname -0.0133 33 N5 -4.9920 -10.5698 1.8237 N.2 1 noname -0.2633 34 C27 -6.2294 -10.8969 -0.2590 C.2 1 noname -0.0315 35 C28 -6.1772 -10.8328 1.1671 C.2 1 noname 0.0173 36 N6 -7.2956 -11.0311 1.8780 N.3 1 noname -0.1209 37 H1 -2.4161 -8.1655 -0.7543 H 1 noname 0.0660 38 H2 0.3730 -4.0054 -1.1323 H 1 noname 0.0631 39 H3 1.2042 -6.1127 -2.1133 H 1 noname 0.0629 40 H4 -2.5434 -0.8706 0.6139 H 1 noname 0.0436 41 H5 -1.7563 -1.9792 1.9238 H 1 noname 0.0436 42 H6 -0.8266 -2.5877 -2.0718 H 1 noname 0.0436 43 H7 -2.3211 -1.5184 -1.6388 H 1 noname 0.0436 44 H8 -0.8972 0.4380 1.6717 H 1 noname 0.0286 45 H9 0.3282 -0.9925 1.5443 H 1 noname 0.0286 46 H10 0.5099 -0.8751 -2.0634 H 1 noname 0.0286 47 H11 -1.0522 0.1841 -2.1103 H 1 noname 0.0286 48 H12 2.7700 -9.2856 -4.0229 H 1 noname 0.1061 49 H13 0.3619 -12.8774 -2.1991 H 1 noname 0.0329 50 H14 -1.3844 -12.1642 -2.1201 H 1 noname 0.0329 51 H15 1.9067 0.2424 0.7696 H 1 noname 0.0436 52 H16 1.9868 -0.0066 -1.1002 H 1 noname 0.0436 53 H17 -0.6579 1.8853 -1.3311 H 1 noname 0.0436 54 H18 -0.6130 2.0446 0.5496 H 1 noname 0.0436 55 H19 -0.6998 -13.8673 -4.0353 H 1 noname 0.0234 56 H20 -1.6736 -12.4172 -4.3780 H 1 noname 0.0234 57 H21 0.0734 -12.4172 -4.7191 H 1 noname 0.0234 58 H22 -2.8865 -10.1480 1.8008 H 1 noname 0.0853 59 H23 -4.9833 -10.7133 -2.0149 H 1 noname 0.0637 60 H24 1.9529 1.8868 1.5460 H 1 noname 0.0394 61 H25 2.5283 3.2168 0.5124 H 1 noname 0.0394 62 H26 0.8524 3.2168 1.1120 H 1 noname 0.0394 63 H27 -7.1504 -11.1007 -0.8052 H 1 noname 0.0656 64 H28 -7.8698 -10.2445 2.1459 H 1 noname 0.1257 65 H29 -7.5645 -11.9670 2.1459 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 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 2 34 27 31 1 35 29 32 1 36 30 33 1 37 31 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 16 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 28 56 1 61 28 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 34 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1