@MOLECULE 174458 68 72 1 SMALL USER_CHARGES @ATOM 1 F1 6.1848 3.4460 3.3938 F 1 noname -0.1562 2 C1 5.0249 2.9408 3.0903 C.2 1 noname 0.0713 3 C2 4.5784 3.0327 1.7343 C.2 1 noname 0.0472 4 C3 4.2616 2.3221 4.1291 C.2 1 noname 0.0141 5 C4 5.3650 3.6388 0.7617 C.2 1 noname 0.0663 6 C5 3.3032 2.4846 1.4099 C.2 1 noname 0.0263 7 C6 2.9926 1.7745 3.7849 C.2 1 noname -0.0001 8 O1 4.9569 3.7091 -0.4177 O.2 1 noname -0.2788 9 N1 6.5608 4.1476 1.0884 N.3 1 noname 0.0236 10 C7 2.4925 1.8561 2.4274 C.2 1 noname -0.0179 11 O2 7.2965 4.7144 0.1787 O.3 1 noname -0.3039 12 C8 7.0212 4.0683 2.4187 C.3 1 noname 0.0214 13 C9 1.2042 1.3657 2.0534 C.2 1 noname 0.0303 14 C10 8.1395 3.7422 -0.4218 C.3 1 noname 0.0581 15 N2 0.9688 0.9487 0.7567 N.2 1 noname -0.2030 16 C11 0.1135 1.3509 2.9852 C.2 1 noname -0.0090 17 C12 -0.2391 0.5304 0.2942 C.2 1 noname 0.0515 18 C13 -1.1387 0.9062 2.5680 C.2 1 noname -0.0133 19 N3 -0.4441 0.1976 -1.0182 N.2 1 noname -0.2299 20 C14 -1.3135 0.4889 1.2227 C.2 1 noname -0.0105 21 C15 -1.6680 -0.2103 -1.4829 C.2 1 noname 0.0954 22 C16 -2.5445 0.0525 0.7085 C.2 1 noname 0.0567 23 N4 -2.6663 -0.2763 -0.5851 N.2 1 noname -0.2366 24 N5 -2.0279 -0.5314 -2.7658 N.3 1 noname -0.0528 25 N6 -3.6794 0.0459 1.3729 N.3 1 noname -0.0852 26 C17 -1.6059 0.3236 -3.8614 C.3 1 noname 0.0380 27 C18 -2.9806 -1.6196 -2.9899 C.3 1 noname 0.0299 28 C19 -4.0753 -1.1088 2.1202 C.3 1 noname 0.0365 29 C20 -4.5233 1.1615 1.1020 C.3 1 noname 0.0284 30 C21 -2.7789 0.6503 -4.8430 C.3 1 noname 0.0625 31 C22 -0.4735 -0.3056 -4.6893 C.3 1 noname -0.0468 32 C23 -4.2405 -1.0929 -3.7400 C.3 1 noname 0.0600 33 C24 -5.6329 -1.3156 2.0894 C.3 1 noname 0.0625 34 C25 -3.6088 -0.9626 3.5700 C.3 1 noname -0.0469 35 C26 -5.8172 0.5967 0.4239 C.3 1 noname 0.0599 36 O3 -4.0960 0.2091 -4.3901 O.3 1 noname -0.3783 37 O4 -6.3435 -0.6621 0.9802 O.3 1 noname -0.3783 38 H1 4.6354 2.2695 5.1517 H 1 noname 0.0653 39 H2 2.9472 2.5462 0.3815 H 1 noname 0.0638 40 H3 2.4021 1.2913 4.5632 H 1 noname 0.0630 41 H4 7.1209 3.0218 2.7069 H 1 noname 0.0424 42 H5 7.9903 4.5609 2.4978 H 1 noname 0.0424 43 H6 6.3082 4.5609 3.0799 H 1 noname 0.0424 44 H7 8.6399 3.1650 0.3558 H 1 noname 0.0551 45 H8 7.5404 3.0745 -1.0411 H 1 noname 0.0551 46 H9 8.8853 4.2406 -1.0411 H 1 noname 0.0551 47 H10 0.2371 1.6798 4.0170 H 1 noname 0.0645 48 H11 -1.9644 0.8852 3.2792 H 1 noname 0.0632 49 H12 -1.2547 1.2017 -3.3195 H 1 noname 0.0493 50 H13 -2.4709 -2.3204 -3.6511 H 1 noname 0.0459 51 H14 -3.2963 -1.9386 -1.9966 H 1 noname 0.0459 52 H15 -3.5562 -1.9256 1.6187 H 1 noname 0.0492 53 H16 -4.7880 1.5761 2.0747 H 1 noname 0.0459 54 H17 -3.9841 1.7721 0.3777 H 1 noname 0.0459 55 H18 -2.8606 1.7362 -4.8905 H 1 noname 0.0582 56 H19 -2.6012 0.0769 -5.7528 H 1 noname 0.0582 57 H20 0.2779 -0.7231 -4.0191 H 1 noname 0.0247 58 H21 -0.8801 -1.0979 -5.3180 H 1 noname 0.0247 59 H22 -0.0155 0.4580 -5.3180 H 1 noname 0.0247 60 H23 -4.4249 -1.7825 -4.5637 H 1 noname 0.0580 61 H24 -5.0085 -0.9290 -2.9841 H 1 noname 0.0580 62 H25 -5.8048 -2.3792 1.9240 H 1 noname 0.0582 63 H26 -6.0313 -0.8313 2.9810 H 1 noname 0.0582 64 H27 -3.4680 -1.9508 4.0078 H 1 noname 0.0247 65 H28 -2.6659 -0.4164 3.5950 H 1 noname 0.0247 66 H29 -4.3603 -0.4164 4.1402 H 1 noname 0.0247 67 H30 -6.6087 1.3219 0.6126 H 1 noname 0.0580 68 H31 -5.5450 0.3412 -0.6002 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 2 8 5 9 1 9 6 10 2 10 7 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 4 38 1 43 6 39 1 44 7 40 1 45 12 41 1 46 12 42 1 47 12 43 1 48 14 44 1 49 14 45 1 50 14 46 1 51 16 47 1 52 18 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 34 66 1 71 35 67 1 72 35 68 1 @SUBSTRUCTURE 1 noname 1