@MOLECULE 50320095 60 64 1 SMALL USER_CHARGES @ATOM 1 F1 -2.8364 -0.6029 2.5107 F 1 noname -0.1553 2 C1 -2.3718 0.6088 2.4185 C.2 1 noname 0.0510 3 C2 -1.5770 1.0269 1.3126 C.2 1 noname -0.0378 4 C3 -2.6308 1.5940 3.4212 C.2 1 noname 0.0391 5 N1 -1.3130 0.3648 0.1771 N.3 1 noname -0.0376 6 C4 -0.9944 2.3099 1.2386 C.2 1 noname -0.0022 7 C5 -2.1274 2.9270 3.3145 C.2 1 noname 0.0275 8 C6 -0.5581 1.1491 -0.6299 C.2 1 noname -0.0799 9 C7 -0.2192 2.3246 0.0719 C.2 1 noname -0.0160 10 C8 -1.3056 3.3048 2.2179 C.2 1 noname -0.0024 11 O1 -2.4350 3.8361 4.2639 O.3 1 noname -0.2741 12 C9 -0.2826 0.8168 -1.9925 C.2 1 noname 0.0138 13 C10 0.6132 3.3166 -0.4080 C.2 1 noname 0.0291 14 C11 -1.4543 3.7991 5.2902 C.3 1 noname 0.0423 15 C12 -0.8486 -0.2288 -2.7184 C.2 1 noname 0.0294 16 C13 0.5265 1.4889 -2.9060 C.2 1 noname -0.0661 17 C14 1.3096 4.2959 0.1802 C.2 1 noname 0.0582 18 N2 -0.3827 -0.1462 -3.9747 N.2 1 noname -0.3378 19 C15 -1.7786 -1.2312 -2.2064 C.3 1 noname 0.0444 20 N3 0.4235 0.8593 -4.0850 N.3 1 noname -0.0476 21 C16 1.3411 2.6684 -2.6288 C.3 1 noname 0.0203 22 O2 1.7802 5.2471 -0.6356 O.3 1 noname -0.1846 23 C17 1.4518 4.5379 1.6009 C.2 1 noname 0.1035 24 C18 1.0931 1.2363 -5.2672 C.3 1 noname -0.0403 25 C19 1.6934 6.3295 0.1676 C.2 1 noname 0.0454 26 O3 1.5057 3.7565 2.5751 O.2 1 noname -0.2814 27 C20 1.5104 5.9668 1.5230 C.2 1 noname 0.0281 28 C21 1.9029 7.6867 -0.2087 C.2 1 noname -0.0014 29 C22 1.5450 6.9093 2.5865 C.2 1 noname 0.0202 30 C23 2.0196 8.6237 0.8533 C.2 1 noname -0.0031 31 C24 1.8473 8.2449 2.2093 C.2 1 noname -0.0134 32 N4 1.9736 9.1762 3.1645 N.3 1 noname -0.1378 33 C25 2.4117 8.8311 4.3829 C.2 1 noname 0.0373 34 O4 2.5296 9.6999 5.2739 O.2 1 noname -0.2749 35 N5 2.7234 7.5548 4.6462 N.3 1 noname -0.0607 36 C26 3.1844 7.1917 5.9283 C.3 1 noname -0.0076 37 H1 -3.2285 1.3213 4.2910 H 1 noname 0.0681 38 H2 -1.6303 -0.5702 -0.0352 H 1 noname 0.1529 39 H3 -0.9268 4.3231 2.1310 H 1 noname 0.0657 40 H4 0.7508 3.3296 -1.4892 H 1 noname 0.0659 41 H5 -1.2218 2.7624 5.5334 H 1 noname 0.0535 42 H6 -0.5507 4.3034 4.9475 H 1 noname 0.0535 43 H7 -1.8375 4.3034 6.1773 H 1 noname 0.0535 44 H8 -1.7649 -1.2165 -1.1166 H 1 noname 0.0296 45 H9 -2.7850 -1.0074 -2.5603 H 1 noname 0.0296 46 H10 -1.4801 -2.2180 -2.5603 H 1 noname 0.0296 47 H11 1.4329 2.8013 -1.5508 H 1 noname 0.0293 48 H12 2.3316 2.5364 -3.0643 H 1 noname 0.0293 49 H13 0.8670 3.5480 -3.0643 H 1 noname 0.0293 50 H14 1.4011 0.3432 -5.8109 H 1 noname 0.0453 51 H15 0.4236 1.8285 -5.8909 H 1 noname 0.0453 52 H16 1.9724 1.8285 -5.0136 H 1 noname 0.0453 53 H17 1.9703 7.9918 -1.2530 H 1 noname 0.0651 54 H18 1.3526 6.6270 3.6216 H 1 noname 0.0648 55 H19 2.2480 9.6639 0.6210 H 1 noname 0.0640 56 H20 1.7387 10.1382 2.9660 H 1 noname 0.1384 57 H21 2.6139 6.8846 3.8986 H 1 noname 0.1320 58 H22 3.2137 6.1051 6.0097 H 1 noname 0.0397 59 H23 4.1855 7.5947 6.0821 H 1 noname 0.0397 60 H24 2.5105 7.5947 6.6843 H 1 noname 0.0397 @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 1 8 6 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 8 9 2 14 9 13 1 15 11 14 1 16 12 15 1 17 12 16 2 18 13 17 2 19 15 18 2 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 17 23 1 25 18 20 1 26 20 24 1 27 22 25 1 28 23 26 2 29 23 27 1 30 25 28 1 31 25 27 2 32 27 29 1 33 28 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 4 37 1 42 5 38 1 43 10 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 14 43 1 48 19 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 21 48 1 53 21 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 28 53 1 58 29 54 1 59 30 55 1 60 32 56 1 61 35 57 1 62 36 58 1 63 36 59 1 64 36 60 1 @SUBSTRUCTURE 1 noname 1