@MOLECULE 172249 66 69 1 SMALL USER_CHARGES @ATOM 1 F1 3.1045 6.3779 3.4514 F 1 noname -0.1573 2 C1 2.2105 5.4524 3.2600 C.2 1 noname 0.0627 3 C2 2.5041 4.1044 3.6424 C.2 1 noname 0.0421 4 C3 0.9695 5.7986 2.6788 C.2 1 noname 0.0096 5 C4 3.7766 3.6064 4.1123 C.2 1 noname 0.0310 6 C5 1.5360 3.0876 3.5022 C.2 1 noname 0.0119 7 C6 0.0454 4.7289 2.5239 C.2 1 noname -0.0143 8 O1 3.9048 2.5326 4.7393 O.2 1 noname -0.2915 9 N1 4.9026 4.4851 3.7807 N.3 1 noname -0.0650 10 C7 0.2505 3.3604 2.9232 C.2 1 noname -0.0286 11 C8 6.0764 4.0902 4.5694 C.3 1 noname 0.0195 12 C9 4.8642 5.5438 2.8502 C.3 1 noname -0.0051 13 C10 -0.7735 2.3134 2.7459 C.2 1 noname -0.0060 14 C11 7.2920 4.7432 3.8435 C.3 1 noname -0.0240 15 C12 5.9458 4.3892 6.1094 C.3 1 noname -0.0240 16 C13 -2.0838 2.5589 2.1511 C.2 1 noname 0.0107 17 C14 -0.4855 0.9643 3.1796 C.2 1 noname -0.0233 18 C15 8.3314 5.4792 4.7427 C.3 1 noname 0.0021 19 C16 6.4411 5.8002 6.5091 C.3 1 noname 0.0021 20 C17 -2.5276 3.6985 1.7029 C.1 1 noname -0.0200 21 C18 -3.0328 1.5151 2.0065 C.2 1 noname 0.0199 22 C19 -1.4583 -0.0460 3.0174 C.2 1 noname -0.0099 23 N2 7.8169 6.1066 6.0072 N.3 1 noname -0.2786 24 C20 -2.9136 4.7568 1.2973 C.1 1 noname -0.0287 25 N3 -2.6636 0.2737 2.4485 N.2 1 noname -0.2620 26 C21 -4.3450 1.7541 1.4126 C.3 1 noname 0.0381 27 C22 8.0002 7.5556 5.9418 C.3 1 noname 0.1042 28 C23 -3.3189 5.8739 0.8696 C.2 1 noname -0.0258 29 O2 9.3812 7.8518 5.7943 O.3 1 noname -0.3786 30 C24 7.2282 8.1139 4.7447 C.3 1 noname -0.0251 31 C25 -2.7961 7.0765 1.4376 C.2 1 noname 0.0129 32 C26 -4.2845 5.9358 -0.1629 C.2 1 noname -0.0244 33 N4 -3.2672 8.2776 0.9423 N.2 1 noname -0.2633 34 C27 -4.7546 7.1849 -0.6567 C.2 1 noname -0.0315 35 C28 -4.1956 8.3599 -0.0503 C.2 1 noname 0.0172 36 N5 -4.5974 9.5669 -0.4712 N.3 1 noname -0.1209 37 H1 0.7412 6.8192 2.3715 H 1 noname 0.0653 38 H2 1.7832 2.0825 3.8442 H 1 noname 0.0638 39 H3 -0.9067 4.9808 2.0567 H 1 noname 0.0630 40 H4 6.1480 3.0028 4.5489 H 1 noname 0.0473 41 H5 4.8297 6.4943 3.3825 H 1 noname 0.0399 42 H6 5.7560 5.5100 2.2244 H 1 noname 0.0399 43 H7 3.9772 5.4454 2.2244 H 1 noname 0.0399 44 H8 7.8381 3.9127 3.3962 H 1 noname 0.0296 45 H9 6.8634 5.5186 3.2085 H 1 noname 0.0296 46 H10 4.8788 4.3795 6.3321 H 1 noname 0.0296 47 H11 6.6140 3.6907 6.6130 H 1 noname 0.0296 48 H12 0.4721 0.7069 3.6321 H 1 noname 0.0645 49 H13 9.0264 4.7123 5.0846 H 1 noname 0.0432 50 H14 8.6949 6.3199 4.1519 H 1 noname 0.0432 51 H15 5.7864 6.5136 6.0088 H 1 noname 0.0432 52 H16 6.5233 5.8052 7.5960 H 1 noname 0.0432 53 H17 -1.2785 -1.0740 3.3319 H 1 noname 0.0839 54 H18 -5.0828 1.8885 2.2036 H 1 noname 0.0296 55 H19 -4.3064 2.6517 0.7954 H 1 noname 0.0296 56 H20 -4.6254 0.9006 0.7954 H 1 noname 0.0296 57 H21 7.6855 7.9954 6.8882 H 1 noname 0.0773 58 H22 9.7843 7.9382 6.6613 H 1 noname 0.2121 59 H23 6.8416 7.2897 4.1453 H 1 noname 0.0271 60 H24 6.3985 8.7249 5.1003 H 1 noname 0.0271 61 H25 7.8944 8.7249 4.1356 H 1 noname 0.0271 62 H26 -2.0518 7.0775 2.2340 H 1 noname 0.0853 63 H27 -4.6717 5.0079 -0.5838 H 1 noname 0.0637 64 H28 -5.4983 7.2384 -1.4518 H 1 noname 0.0656 65 H29 -3.9188 10.2980 -0.6299 H 1 noname 0.1257 66 H30 -5.5787 9.7456 -0.6299 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 27 23 1 30 24 28 1 31 27 29 1 32 27 30 1 33 28 31 2 34 28 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 7 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 12 43 1 47 14 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 17 48 1 52 18 49 1 53 18 50 1 54 19 51 1 55 19 52 1 56 22 53 1 57 26 54 1 58 26 55 1 59 26 56 1 60 27 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 32 63 1 67 34 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1