@MOLECULE 72734323 46 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.6332 1.4425 3.5191 Cl 1 noname -0.0741 2 F1 -8.5566 2.7493 6.4558 F 1 noname -0.1623 3 F2 -2.2422 5.4978 2.7324 F 1 noname -0.2466 4 O1 -6.7348 7.1445 5.1917 O.2 1 noname -0.2890 5 O2 -3.5722 8.5888 3.2126 O.3 1 noname -0.2151 6 O3 -5.7660 8.9229 3.5973 O.2 1 noname -0.2535 7 N1 -7.2469 0.8641 4.9909 N.3 1 noname -0.1045 8 N2 -9.5741 -1.0427 6.4038 N.3 1 noname -0.3260 9 N3 -4.4087 4.4649 3.2593 N.3 1 noname 0.0528 10 C1 -8.2327 -1.1038 4.2422 C.3 1 noname -0.0001 11 C2 -9.5107 -1.3408 3.4354 C.3 1 noname -0.0442 12 C3 -8.3303 -2.3233 3.3242 C.3 1 noname -0.0442 13 C4 -8.2614 -1.1715 5.7677 C.3 1 noname 0.0242 14 C5 -7.7016 0.2364 3.7850 C.3 1 noname 0.0105 15 C6 -7.4472 0.0638 6.1646 C.3 1 noname 0.0190 16 C7 -6.7870 2.1763 5.0088 C.2 1 noname 0.0665 17 C8 -5.6453 2.5857 4.2367 C.2 1 noname 0.0068 18 C9 -7.5715 3.1551 5.7091 C.2 1 noname 0.0211 19 C10 -5.3886 3.9815 4.0917 C.2 1 noname 0.0246 20 C11 -3.5745 3.5420 2.5956 C.3 1 noname 0.0187 21 C12 -7.3143 4.5427 5.6182 C.2 1 noname 0.0343 22 C13 -6.2421 4.9262 4.7825 C.2 1 noname -0.0221 23 C14 -2.2327 4.2046 2.2772 C.3 1 noname 0.1078 24 C15 -2.3499 3.2455 3.4635 C.3 1 noname -0.0114 25 C16 -4.2034 5.8100 3.0429 C.2 1 noname 0.0003 26 C17 -6.0238 6.3140 4.5856 C.2 1 noname 0.0970 27 C18 -5.0094 6.7673 3.7100 C.2 1 noname 0.1016 28 C19 -4.8062 8.1273 3.5071 C.2 1 noname 0.1174 29 H1 -8.5392 -3.2113 3.9207 H 1 noname 0.0273 30 H2 -8.0808 -2.3572 2.2636 H 1 noname 0.0273 31 H3 -10.2767 -1.7652 4.0844 H 1 noname 0.0273 32 H4 -9.6904 -0.6825 2.5854 H 1 noname 0.0273 33 H5 -7.8917 -2.1280 6.1371 H 1 noname 0.0482 34 H6 -8.5144 0.8217 3.3549 H 1 noname 0.0441 35 H7 -6.9936 0.1951 2.9573 H 1 noname 0.0441 36 H8 -7.9994 0.6398 6.9071 H 1 noname 0.0451 37 H9 -6.4692 -0.2397 6.5381 H 1 noname 0.0451 38 H10 -9.4684 -1.1028 7.4185 H 1 noname 0.1187 39 H11 -10.1850 -1.7953 6.0797 H 1 noname 0.1187 40 H12 -3.9272 2.7559 1.9279 H 1 noname 0.0383 41 H13 -7.8719 5.2283 6.1275 H 1 noname 0.0661 42 H14 -1.7977 3.8717 1.3349 H 1 noname 0.0667 43 H15 -2.4132 3.8181 4.3888 H 1 noname 0.0303 44 H16 -2.1379 2.1797 3.3790 H 1 noname 0.0303 45 H17 -3.4713 6.1175 2.4026 H 1 noname 0.0635 46 H18 -3.4683 9.3919 2.6606 H 1 noname 0.2216 @BOND 1 1 17 1 2 2 18 1 3 23 3 1 4 4 26 2 5 5 28 1 6 5 46 1 7 6 28 2 8 7 14 1 9 7 15 1 10 7 16 1 11 13 8 1 12 8 38 1 13 8 39 1 14 9 19 1 15 20 9 1 16 9 25 1 17 10 11 1 18 10 12 1 19 10 13 1 20 10 14 1 21 11 12 1 22 11 31 1 23 11 32 1 24 12 29 1 25 12 30 1 26 13 15 1 27 13 33 1 28 14 34 1 29 14 35 1 30 15 36 1 31 15 37 1 32 16 17 1 33 16 18 2 34 17 19 2 35 18 21 1 36 19 22 1 37 20 23 1 38 20 24 1 39 20 40 1 40 21 22 2 41 21 41 1 42 22 26 1 43 23 24 1 44 23 42 1 45 24 43 1 46 24 44 1 47 25 27 2 48 25 45 1 49 26 27 1 50 27 28 1 @SUBSTRUCTURE 1 noname 1