@MOLECULE 115872 59 63 1 SMALL USER_CHARGES @ATOM 1 F1 -6.6172 0.1411 -2.0713 F 1 noname -0.1568 2 C1 -5.9936 -0.9747 -2.3136 C.2 1 noname 0.0677 3 C2 -5.6914 -1.9077 -1.2783 C.2 1 noname 0.0466 4 C3 -5.5747 -1.3320 -3.6296 C.2 1 noname 0.0321 5 C4 -6.0380 -1.4698 0.0935 C.2 1 noname 0.0332 6 C5 -5.0484 -3.1667 -1.5352 C.2 1 noname 0.0037 7 C6 -4.8784 -2.5719 -3.9189 C.2 1 noname 0.0000 8 O1 -6.4368 -0.3086 0.3283 O.2 1 noname -0.2911 9 N1 -5.8897 -2.4743 1.1770 N.3 1 noname -0.0609 10 C7 -4.6381 -3.4843 -2.8445 C.2 1 noname -0.0216 11 C8 -4.4117 -2.9718 -5.2455 C.2 1 noname 0.0476 12 C9 -4.6106 -3.1765 1.4878 C.3 1 noname 0.0317 13 C10 -6.6418 -2.3389 2.4382 C.3 1 noname 0.0222 14 N2 -3.7070 -4.1634 -5.3700 N.2 1 noname -0.2222 15 C11 -4.6339 -2.2329 -6.4550 C.2 1 noname 0.0406 16 C12 -3.6227 -2.4311 2.4045 C.3 1 noname 0.0145 17 C13 -5.1623 -4.2771 2.3655 C.3 1 noname -0.0188 18 C14 -5.6739 -3.1879 3.3051 C.3 1 noname 0.0242 19 C15 -3.2365 -4.6608 -6.5508 C.2 1 noname 0.0454 20 C16 -5.2656 -1.1071 -6.5241 C.1 1 noname -0.0101 21 C17 -4.1458 -2.7540 -7.6743 C.2 1 noname 0.0370 22 N3 -4.4397 -2.4272 3.6382 N.3 1 noname -0.3004 23 N4 -3.4725 -3.9387 -7.6778 N.2 1 noname -0.2309 24 C18 -5.8599 -0.0728 -6.4607 C.1 1 noname -0.0269 25 C19 -4.3615 -2.0278 -8.9224 C.3 1 noname 0.0467 26 C20 -3.7152 -3.1166 4.7046 C.3 1 noname -0.0129 27 C21 -6.5072 1.0564 -6.3755 C.2 1 noname -0.0258 28 C22 -5.1628 -2.9020 -9.8892 C.3 1 noname -0.0597 29 C23 -6.0729 2.0701 -5.4703 C.2 1 noname 0.0129 30 C24 -7.6253 1.2699 -7.2309 C.2 1 noname -0.0243 31 N5 -6.7963 3.2416 -5.4895 N.2 1 noname -0.2633 32 C25 -8.3465 2.4890 -7.2242 C.2 1 noname -0.0315 33 C26 -7.8812 3.4808 -6.3071 C.2 1 noname 0.0173 34 N6 -8.5089 4.6628 -6.2402 N.3 1 noname -0.1209 35 H1 -5.7934 -0.6358 -4.4393 H 1 noname 0.0660 36 H2 -4.8712 -3.8838 -0.7337 H 1 noname 0.0631 37 H3 -4.1356 -4.4344 -3.0260 H 1 noname 0.0629 38 H4 -4.0831 -3.3936 0.5590 H 1 noname 0.0486 39 H5 -6.6128 -1.2964 2.7552 H 1 noname 0.0452 40 H6 -7.5987 -2.8505 2.3341 H 1 noname 0.0452 41 H7 -2.7417 -3.0503 2.5737 H 1 noname 0.0447 42 H8 -3.5085 -1.4031 2.0607 H 1 noname 0.0447 43 H9 -5.9867 -4.7935 1.8738 H 1 noname 0.0299 44 H10 -4.3578 -4.8501 2.8265 H 1 noname 0.0299 45 H11 -6.1598 -3.5128 4.2251 H 1 noname 0.0481 46 H12 -2.6905 -5.6033 -6.5925 H 1 noname 0.1061 47 H13 -4.9805 -1.1681 -8.6658 H 1 noname 0.0329 48 H14 -3.3730 -1.8776 -9.3564 H 1 noname 0.0329 49 H15 -3.8075 -4.1942 4.5688 H 1 noname 0.0394 50 H16 -2.6628 -2.8348 4.6700 H 1 noname 0.0394 51 H17 -4.1352 -2.8348 5.6702 H 1 noname 0.0394 52 H18 -5.7918 -3.5883 -9.3222 H 1 noname 0.0234 53 H19 -5.7898 -2.2689 -10.5170 H 1 noname 0.0234 54 H20 -4.4776 -3.4716 -10.5170 H 1 noname 0.0234 55 H21 -5.2258 1.9548 -4.7940 H 1 noname 0.0853 56 H22 -7.9382 0.4773 -7.9106 H 1 noname 0.0637 57 H23 -9.2015 2.6528 -7.8801 H 1 noname 0.0656 58 H24 -7.9729 5.5185 -6.2150 H 1 noname 0.1257 59 H25 -9.5179 4.6980 -6.2150 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 12 9 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 18 13 1 19 14 19 1 20 15 20 1 21 15 21 2 22 16 22 1 23 17 18 1 24 18 22 1 25 19 23 2 26 20 24 3 27 21 25 1 28 21 23 1 29 22 26 1 30 24 27 1 31 25 28 1 32 27 29 2 33 27 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 33 34 1 39 4 35 1 40 6 36 1 41 10 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 16 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 32 57 1 62 34 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1