@MOLECULE 50300097 55 59 1 SMALL USER_CHARGES @ATOM 1 F1 5.8427 0.0845 -7.5913 F 1 noname -0.1691 2 C1 5.3809 1.2495 -7.0352 C.3 1 noname 0.4059 3 F2 6.0339 2.3152 -7.5987 F 1 noname -0.1691 4 F3 4.0345 1.3642 -7.2667 F 1 noname -0.1691 5 C2 5.6394 1.2323 -5.5273 C.3 1 noname 0.0427 6 N1 5.1645 2.4304 -4.9553 N.3 1 noname 0.0499 7 N2 3.9308 2.8601 -4.9842 N.2 1 noname -0.2868 8 C3 5.8933 3.3234 -4.2907 C.2 1 noname 0.1133 9 C4 3.7854 4.0387 -4.3351 C.2 1 noname 0.0339 10 N3 7.2282 3.2863 -4.0349 N.2 1 noname -0.2422 11 C5 5.0594 4.3563 -3.8749 C.2 1 noname -0.0160 12 C6 7.8122 4.2901 -3.3168 C.2 1 noname 0.0747 13 C7 5.6568 5.4124 -3.1286 C.2 1 noname 0.0578 14 N4 7.0076 5.3064 -2.8690 N.2 1 noname -0.2578 15 C8 9.1760 4.2822 -3.0487 C.2 1 noname -0.0184 16 N5 5.0119 6.5100 -2.6273 N.3 1 noname -0.0864 17 C9 9.7462 5.3162 -2.3153 C.2 1 noname -0.0118 18 C10 9.9698 3.2403 -3.5141 C.2 1 noname -0.0118 19 C11 5.5872 7.8427 -2.8743 C.3 1 noname 0.0310 20 C12 3.8851 6.2229 -1.7363 C.3 1 noname 0.0310 21 C13 11.1101 5.3082 -2.0472 C.2 1 noname -0.0222 22 C14 11.3336 3.2324 -3.2460 C.2 1 noname -0.0222 23 C15 4.9877 8.9126 -1.8991 C.3 1 noname 0.0713 24 C16 3.4814 7.4737 -0.8953 C.3 1 noname 0.0713 25 C17 11.9038 4.2663 -2.5126 C.2 1 noname -0.0033 26 O1 4.6711 8.2594 -0.6422 O.3 1 noname -0.3721 27 C18 3.6102 9.3894 -2.3962 C.3 1 noname -0.0229 28 C19 2.6053 8.4380 -1.7122 C.3 1 noname -0.0229 29 N6 13.2186 4.2587 -2.2541 N.3 1 noname -0.1344 30 C20 13.8808 5.4153 -2.1151 C.2 1 noname 0.0375 31 O2 15.1073 5.4082 -1.8740 O.2 1 noname -0.2749 32 N7 13.2282 6.5795 -2.2345 N.3 1 noname -0.0607 33 C21 13.9251 7.7966 -2.0881 C.3 1 noname -0.0076 34 H1 5.0315 0.4417 -5.0873 H 1 noname 0.0585 35 H2 6.7175 1.2437 -5.3672 H 1 noname 0.0585 36 H3 2.8594 4.6004 -4.2118 H 1 noname 0.0865 37 H4 9.1238 6.1332 -1.9504 H 1 noname 0.0630 38 H5 9.5227 2.4295 -4.0892 H 1 noname 0.0630 39 H6 6.6475 7.7447 -2.6411 H 1 noname 0.0462 40 H7 5.2734 8.1075 -3.8840 H 1 noname 0.0462 41 H8 3.0506 5.9912 -2.3982 H 1 noname 0.0462 42 H9 4.2559 5.4685 -1.0423 H 1 noname 0.0462 43 H10 11.5572 6.1190 -1.4721 H 1 noname 0.0639 44 H11 11.9561 2.4153 -3.6109 H 1 noname 0.0639 45 H12 5.7009 9.7249 -1.7588 H 1 noname 0.0616 46 H13 3.0089 7.1448 0.0303 H 1 noname 0.0616 47 H14 3.4427 10.3922 -2.0031 H 1 noname 0.0294 48 H15 3.5630 9.2102 -3.4703 H 1 noname 0.0294 49 H16 2.1100 7.8584 -2.4911 H 1 noname 0.0294 50 H17 2.0134 9.0252 -1.0101 H 1 noname 0.0294 51 H18 13.7105 3.3812 -2.1641 H 1 noname 0.1384 52 H19 12.2380 6.5408 -2.4294 H 1 noname 0.1320 53 H20 14.0516 8.0176 -1.0283 H 1 noname 0.0397 54 H21 14.9035 7.7142 -2.5615 H 1 noname 0.0397 55 H22 13.3588 8.5986 -2.5615 H 1 noname 0.0397 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 24 26 1 32 25 29 1 33 27 28 1 34 29 30 1 35 30 31 2 36 30 32 1 37 32 33 1 38 5 34 1 39 5 35 1 40 9 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 32 52 1 57 33 53 1 58 33 54 1 59 33 55 1 @SUBSTRUCTURE 1 noname 1