@MOLECULE 71587505 49 53 1 SMALL USER_CHARGES @ATOM 1 F1 2.9082 -2.5019 -1.5865 F 1 noname -0.1634 2 O1 4.9802 -2.6479 -6.0040 O.2 1 noname -0.2892 3 O2 5.9602 -0.1099 -8.9321 O.3 1 noname -0.2151 4 O3 6.5697 -2.0282 -7.9215 O.2 1 noname -0.2535 5 N1 2.5100 -0.5574 1.8111 N.3 1 noname -0.2978 6 N2 2.7790 0.0808 -0.8194 N.3 1 noname -0.1133 7 N3 4.8160 1.2928 -5.1322 N.3 1 noname 0.0442 8 C1 1.2214 -0.3492 1.1172 C.3 1 noname 0.0229 9 C2 3.2273 0.7227 1.5757 C.3 1 noname 0.0229 10 C3 0.8061 1.0743 1.5191 C.3 1 noname -0.0347 11 C4 2.1433 1.7949 1.8340 C.3 1 noname -0.0347 12 C5 1.4366 -0.3367 -0.4263 C.3 1 noname 0.0189 13 C6 3.6905 0.7557 0.0943 C.3 1 noname 0.0189 14 C7 4.7646 2.6710 -4.8392 C.3 1 noname -0.0155 15 C8 6.0232 3.0761 -4.0693 C.3 1 noname -0.0458 16 C9 5.9058 3.3891 -5.5623 C.3 1 noname -0.0458 17 C10 2.2707 -0.7256 3.2435 C.3 1 noname -0.0126 18 C11 3.2390 -0.2150 -2.0721 C.2 1 noname 0.0374 19 C12 4.2782 0.4037 -4.2226 C.2 1 noname -0.0053 20 C13 3.6959 0.8082 -2.9997 C.2 1 noname -0.0339 21 C14 3.3341 -1.6032 -2.4253 C.2 1 noname 0.0133 22 C15 4.3543 -1.0014 -4.5156 C.2 1 noname -0.0300 23 C16 5.4018 0.8909 -6.3157 C.2 1 noname -0.0020 24 C17 3.8757 -2.0153 -3.6543 C.2 1 noname 0.0321 25 C18 5.4557 -0.4914 -6.6449 C.2 1 noname 0.1011 26 C19 4.9329 -1.4283 -5.7342 C.2 1 noname 0.0955 27 C20 6.0153 -0.9103 -7.8464 C.2 1 noname 0.1173 28 H1 0.4845 -1.1019 1.4081 H 1 noname 0.0480 29 H2 4.0892 0.8447 2.2345 H 1 noname 0.0480 30 H3 0.1943 1.0335 2.4203 H 1 noname 0.0283 31 H4 0.2608 1.5320 0.6937 H 1 noname 0.0283 32 H5 2.1615 2.0841 2.8848 H 1 noname 0.0283 33 H6 2.3282 2.6516 1.1859 H 1 noname 0.0283 34 H7 0.7012 0.3204 -0.8904 H 1 noname 0.0451 35 H8 1.2802 -1.3261 -0.8562 H 1 noname 0.0451 36 H9 3.8222 1.7904 -0.2221 H 1 noname 0.0451 37 H10 4.6608 0.2737 -0.0253 H 1 noname 0.0451 38 H11 4.0870 3.0356 -4.0671 H 1 noname 0.0352 39 H12 5.6481 4.4400 -5.6940 H 1 noname 0.0273 40 H13 6.4109 2.7723 -6.3055 H 1 noname 0.0273 41 H14 5.8213 3.9783 -3.4919 H 1 noname 0.0273 42 H15 6.6944 2.2516 -3.8288 H 1 noname 0.0273 43 H16 3.2208 -0.8792 3.7551 H 1 noname 0.0394 44 H17 1.6270 -1.5903 3.4052 H 1 noname 0.0394 45 H18 1.7857 0.1672 3.6381 H 1 noname 0.0394 46 H19 3.5980 1.7977 -2.7723 H 1 noname 0.0647 47 H20 5.7951 1.5839 -6.9525 H 1 noname 0.0635 48 H21 3.9216 -3.0007 -3.9134 H 1 noname 0.0661 49 H22 6.6691 -0.1507 -9.6075 H 1 noname 0.2216 @BOND 1 1 21 1 2 2 26 2 3 3 27 1 4 3 49 1 5 4 27 2 6 5 8 1 7 5 9 1 8 5 17 1 9 6 12 1 10 6 13 1 11 6 18 1 12 7 14 1 13 7 19 1 14 7 23 1 15 8 10 1 16 8 12 1 17 8 28 1 18 9 11 1 19 9 13 1 20 9 29 1 21 10 11 1 22 10 30 1 23 10 31 1 24 11 32 1 25 11 33 1 26 12 34 1 27 12 35 1 28 13 36 1 29 13 37 1 30 14 15 1 31 14 16 1 32 14 38 1 33 15 16 1 34 15 41 1 35 15 42 1 36 16 39 1 37 16 40 1 38 17 43 1 39 17 44 1 40 17 45 1 41 18 20 1 42 18 21 2 43 19 20 2 44 19 22 1 45 20 46 1 46 21 24 1 47 22 24 2 48 22 26 1 49 23 25 2 50 23 47 1 51 24 48 1 52 25 26 1 53 25 27 1 @SUBSTRUCTURE 1 noname 1