@MOLECULE 222637 65 69 1 SMALL USER_CHARGES @ATOM 1 F1 3.2386 2.0024 -0.1083 F 1 noname -0.1577 2 C1 2.1842 1.4185 0.3816 C.2 1 noname 0.0570 3 C2 1.8662 1.5159 1.7571 C.2 1 noname 0.0431 4 C3 1.3156 0.6641 -0.4425 C.2 1 noname 0.0358 5 N1 2.8059 2.2476 2.4064 N.3 1 noname -0.1110 6 C4 0.7118 0.8938 2.3742 C.2 1 noname -0.0083 7 C5 0.1624 0.0430 0.1499 C.2 1 noname -0.0047 8 C6 3.1544 1.8345 3.6944 C.2 1 noname 0.1216 9 C7 -0.1426 0.1424 1.5484 C.2 1 noname -0.0177 10 C8 -0.7229 -0.6657 -0.6869 C.2 1 noname 0.0540 11 O1 2.7115 0.7222 4.0537 O.2 1 noname -0.2542 12 N2 3.9362 2.5128 4.6266 N.3 1 noname -0.1269 13 N3 -1.8240 -1.2645 -0.1422 N.2 1 noname -0.2219 14 N4 -0.5892 -0.7716 -2.0501 N.2 1 noname -0.2466 15 C9 3.9820 2.0501 5.9372 C.2 1 noname -0.0201 16 C10 -2.7659 -1.9107 -0.8742 C.2 1 noname 0.0689 17 C11 -1.4736 -1.4276 -2.8594 C.2 1 noname 0.0403 18 C12 4.9787 2.6852 6.7321 C.2 1 noname -0.0259 19 C13 3.1139 1.0355 6.4803 C.2 1 noname -0.0259 20 N5 -3.8489 -2.3262 -0.1642 N.3 1 noname -0.0809 21 C14 -2.6153 -2.0290 -2.2820 C.2 1 noname 0.0407 22 C15 5.1334 2.2943 8.0839 C.2 1 noname -0.0258 23 C16 3.2582 0.6371 7.8175 C.2 1 noname -0.0258 24 C17 -3.9262 -3.6874 0.3376 C.3 1 noname 0.0282 25 C18 -4.7987 -1.3053 0.2273 C.3 1 noname 0.0282 26 O2 -3.5224 -2.6867 -3.0350 O.3 1 noname -0.2605 27 C19 4.2805 1.2514 8.6297 C.2 1 noname -0.0191 28 C20 -4.5041 -3.7482 1.7904 C.3 1 noname 0.0599 29 C21 -4.8540 -1.2414 1.7869 C.3 1 noname 0.0599 30 C22 -4.5253 -1.7794 -3.4680 C.3 1 noname 0.0425 31 N6 4.4422 0.8081 9.9302 N.3 1 noname -0.1263 32 O3 -4.4463 -2.4642 2.4870 O.3 1 noname -0.3786 33 C23 4.3437 1.7450 11.0523 C.2 1 noname 0.1469 34 C24 4.5509 -0.6354 10.2118 C.3 1 noname 0.0345 35 O4 3.9571 2.9214 10.8819 O.2 1 noname -0.2649 36 C25 4.7416 1.2175 12.4767 C.3 1 noname 0.1208 37 C26 5.3778 -1.0167 11.4709 C.3 1 noname 0.0610 38 O5 5.1850 -0.1673 12.6283 O.3 1 noname -0.3707 39 H1 1.5294 0.5640 -1.5066 H 1 noname 0.0661 40 H2 3.2211 3.0517 1.9579 H 1 noname 0.1386 41 H3 0.4907 0.9890 3.4373 H 1 noname 0.0640 42 H4 -1.0153 -0.3482 1.9794 H 1 noname 0.0630 43 H5 4.4635 3.3304 4.3555 H 1 noname 0.1385 44 H6 -1.2749 -1.4698 -3.9303 H 1 noname 0.0869 45 H7 5.6164 3.4622 6.3104 H 1 noname 0.0639 46 H8 2.3404 0.5646 5.8736 H 1 noname 0.0639 47 H9 5.8930 2.7860 8.6916 H 1 noname 0.0640 48 H10 2.5932 -0.1296 8.2151 H 1 noname 0.0640 49 H11 -4.6374 -4.1871 -0.3201 H 1 noname 0.0459 50 H12 -2.8917 -4.0279 0.3810 H 1 noname 0.0459 51 H13 -4.3856 -0.3648 -0.1373 H 1 noname 0.0459 52 H14 -5.7672 -1.6516 -0.1336 H 1 noname 0.0459 53 H15 -5.5682 -3.9690 1.7058 H 1 noname 0.0580 54 H16 -3.8554 -4.4059 2.3689 H 1 noname 0.0580 55 H17 -4.1183 -0.4989 2.0960 H 1 noname 0.0580 56 H18 -5.9023 -1.1156 2.0579 H 1 noname 0.0580 57 H19 -5.0142 -1.3370 -2.6000 H 1 noname 0.0535 58 H20 -4.0686 -0.9924 -4.0681 H 1 noname 0.0535 59 H21 -5.2628 -2.3123 -4.0681 H 1 noname 0.0535 60 H22 3.5261 -0.9506 10.4082 H 1 noname 0.0463 61 H23 5.0902 -1.0384 9.3545 H 1 noname 0.0463 62 H24 5.6178 1.7912 12.7790 H 1 noname 0.0664 63 H25 3.8332 1.2525 13.0780 H 1 noname 0.0664 64 H26 5.0219 -1.9937 11.7981 H 1 noname 0.0580 65 H27 6.4276 -0.8775 11.2130 H 1 noname 0.0580 @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 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 15 18 2 19 15 19 1 20 16 20 1 21 16 21 2 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 20 25 1 27 21 26 1 28 22 27 2 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 32 1 36 31 33 1 37 31 34 1 38 33 35 2 39 33 36 1 40 34 37 1 41 36 38 1 42 37 38 1 43 4 39 1 44 5 40 1 45 6 41 1 46 9 42 1 47 12 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 22 47 1 52 23 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 34 60 1 65 34 61 1 66 36 62 1 67 36 63 1 68 37 64 1 69 37 65 1 @SUBSTRUCTURE 1 noname 1