@MOLECULE 50119616 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 2.5720 -3.8022 -11.9106 F 1 noname -0.1465 2 C1 2.4314 -3.2700 -10.7318 C.2 1 noname 0.0784 3 C2 3.3640 -2.3224 -10.2106 C.2 1 noname 0.0791 4 C3 1.3383 -3.5953 -9.8803 C.2 1 noname 0.0232 5 O1 4.4229 -1.9468 -10.9591 O.3 1 noname -0.2346 6 N1 3.1956 -1.7891 -8.9566 N.2 1 noname -0.2145 7 C4 1.1499 -3.0274 -8.5843 C.2 1 noname 0.0044 8 C5 4.0712 -0.8165 -11.7433 C.3 1 noname 0.0441 9 C6 2.1475 -2.1014 -8.1217 C.2 1 noname 0.0029 10 N2 0.0446 -3.3916 -7.8412 N.3 1 noname 0.0211 11 C7 -0.2411 -2.8199 -6.6438 C.2 1 noname 0.0711 12 N3 -0.3635 -1.4803 -6.4921 N.2 1 noname -0.1972 13 C8 -0.0999 -3.4537 -5.4099 C.2 1 noname -0.0950 14 C9 -0.1997 -1.2278 -5.1914 C.2 1 noname -0.0236 15 N4 -0.0685 -2.4207 -4.5420 N.3 1 noname -0.1009 16 C10 0.0304 -4.8452 -5.1269 C.2 1 noname 0.0895 17 C11 -0.2082 0.0435 -4.5452 C.2 1 noname 0.0077 18 C12 0.0104 -2.5007 -3.2013 C.2 1 noname -0.0826 19 N5 -0.4917 -5.7686 -5.9914 N.2 1 noname -0.2175 20 N6 0.6299 -5.2571 -3.9619 N.2 1 noname -0.2387 21 C13 -0.1853 -0.0488 -3.1228 C.2 1 noname -0.0068 22 C14 -0.1110 -1.3137 -2.4313 C.2 1 noname -0.0100 23 C15 -0.4673 -7.0913 -5.6697 C.2 1 noname 0.0978 24 C16 0.6619 -6.5718 -3.6232 C.2 1 noname 0.0700 25 N7 -0.1241 -1.5102 -1.0604 N.3 1 noname -0.1275 26 N8 0.0972 -7.4704 -4.4816 N.2 1 noname -0.2315 27 N9 -0.9864 -8.0053 -6.5008 N.3 1 noname -0.0770 28 C17 1.2825 -7.0115 -2.3770 C.3 1 noname 0.0698 29 C18 0.8878 -0.8583 -0.2434 C.3 1 noname 0.0160 30 C19 -1.0560 -2.4597 -0.4351 C.3 1 noname 0.0160 31 C20 1.4411 -1.7560 0.9051 C.3 1 noname 0.0117 32 C21 -0.2284 -3.6230 0.1912 C.3 1 noname 0.0117 33 N10 1.1127 -3.2077 0.7253 N.3 1 noname -0.2983 34 C22 1.3860 -3.9267 1.9686 C.3 1 noname 0.0041 35 C23 2.8658 -3.7793 2.3284 C.3 1 noname -0.0498 36 C24 0.5273 -3.3451 3.0935 C.3 1 noname -0.0498 37 H1 0.6061 -4.3182 -10.2401 H 1 noname 0.0672 38 H2 3.8125 0.0146 -11.0873 H 1 noname 0.0535 39 H3 4.9153 -0.5338 -12.3724 H 1 noname 0.0535 40 H4 3.2157 -1.0627 -12.3724 H 1 noname 0.0535 41 H5 2.1090 -1.6357 -7.1369 H 1 noname 0.0857 42 H6 -0.5805 -4.1054 -8.1876 H 1 noname 0.1358 43 H7 -0.2300 0.9905 -5.0843 H 1 noname 0.0660 44 H8 0.1659 -3.4843 -2.7583 H 1 noname 0.0813 45 H9 -0.2259 0.8756 -2.5466 H 1 noname 0.0641 46 H10 -1.9426 -7.9178 -6.8141 H 1 noname 0.1273 47 H11 -0.4214 -8.7817 -6.8141 H 1 noname 0.1273 48 H12 1.2990 -8.1008 -2.3438 H 1 noname 0.0312 49 H13 2.3026 -6.6309 -2.3250 H 1 noname 0.0312 50 H14 0.7092 -6.6309 -1.5316 H 1 noname 0.0312 51 H15 1.7131 -0.6692 -0.9299 H 1 noname 0.0448 52 H16 0.3655 -0.0235 0.2240 H 1 noname 0.0448 53 H17 -1.5394 -1.9159 0.3765 H 1 noname 0.0448 54 H18 -1.6547 -2.8721 -1.2473 H 1 noname 0.0448 55 H19 2.5283 -1.6990 0.8520 H 1 noname 0.0444 56 H20 0.9234 -1.4552 1.8158 H 1 noname 0.0444 57 H21 -0.7864 -3.9646 1.0630 H 1 noname 0.0444 58 H22 -0.0070 -4.3163 -0.6202 H 1 noname 0.0444 59 H23 1.1347 -4.9729 1.7944 H 1 noname 0.0461 60 H24 2.9768 -3.7683 3.4127 H 1 noname 0.0246 61 H25 3.4256 -4.6179 1.9144 H 1 noname 0.0246 62 H26 3.2492 -2.8467 1.9144 H 1 noname 0.0246 63 H27 0.0863 -4.1574 3.6711 H 1 noname 0.0246 64 H28 1.1493 -2.7317 3.7453 H 1 noname 0.0246 65 H29 -0.2655 -2.7317 2.6653 H 1 noname 0.0246 @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 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 1 13 11 13 2 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 15 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 2 23 18 22 2 24 19 23 1 25 20 24 2 26 21 22 1 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 24 26 1 32 25 29 1 33 25 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 1 40 34 36 1 41 4 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 17 43 1 48 18 44 1 49 21 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1