@MOLECULE 174552 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 6.1822 3.4039 2.6667 F 1 noname -0.1625 2 C1 4.9638 2.9485 2.6909 C.2 1 noname 0.0406 3 C2 4.1656 3.0826 1.5113 C.2 1 noname 0.0125 4 C3 4.4909 2.3395 3.8951 C.2 1 noname 0.0025 5 C4 2.8287 2.5890 1.5468 C.2 1 noname -0.0078 6 C5 4.7043 3.7067 0.3064 C.3 1 noname 0.0307 7 C6 3.1547 1.8466 3.9099 C.2 1 noname -0.0158 8 C7 2.3041 1.9724 2.7435 C.2 1 noname -0.0301 9 N1 5.8270 2.9786 -0.1382 N.3 1 noname -0.0764 10 C8 0.9435 1.5379 2.7355 C.2 1 noname 0.0302 11 C9 6.4880 3.3706 -1.2359 C.2 1 noname 0.0398 12 N2 0.3434 1.1544 1.5508 N.2 1 noname -0.2035 13 C10 0.1517 1.5467 3.9317 C.2 1 noname -0.0094 14 O1 7.4832 2.7252 -1.6301 O.2 1 noname -0.2957 15 C11 6.0457 4.5517 -1.9716 C.3 1 noname 0.0270 16 C12 -0.9614 0.7906 1.4361 C.2 1 noname 0.0514 17 C13 -1.1842 1.1573 3.8725 C.2 1 noname -0.0134 18 C14 7.1715 5.5875 -1.9975 C.3 1 noname -0.0545 19 C15 5.6849 4.1546 -3.4044 C.3 1 noname -0.0545 20 N3 -1.5332 0.4905 0.2285 N.2 1 noname -0.2299 21 C16 -1.7395 0.7722 2.6244 C.2 1 noname -0.0109 22 C17 -2.8535 0.1376 0.1161 C.2 1 noname 0.0954 23 C18 -3.0815 0.3921 2.4662 C.2 1 noname 0.0567 24 N4 -3.5680 0.0924 1.2538 N.2 1 noname -0.2366 25 N5 -3.5655 -0.1456 -1.0203 N.3 1 noname -0.0528 26 N6 -3.9889 0.4157 3.4177 N.3 1 noname -0.0852 27 C19 -3.4262 0.7133 -2.1831 C.3 1 noname 0.0380 28 C20 -4.5871 -1.1928 -0.9813 C.3 1 noname 0.0299 29 C21 -4.2113 -0.7371 4.2363 C.3 1 noname 0.0365 30 C22 -4.8280 1.5671 3.3985 C.3 1 noname 0.0284 31 C23 -4.8096 1.1024 -2.8007 C.3 1 noname 0.0625 32 C24 -2.5924 0.0577 -3.2960 C.3 1 noname -0.0468 33 C25 -5.9819 -0.6051 -1.3509 C.3 1 noname 0.0600 34 C26 -5.7244 -0.8847 4.6346 C.3 1 noname 0.0625 35 C27 -3.3582 -0.6358 5.5024 C.3 1 noname -0.0469 36 C28 -6.2807 1.0642 3.0991 C.3 1 noname 0.0599 37 O2 -5.9682 0.7025 -2.0057 O.3 1 noname -0.3783 38 O3 -6.6852 -0.1842 3.7693 O.3 1 noname -0.3783 39 H1 5.1291 2.2537 4.7745 H 1 noname 0.0653 40 H2 2.2064 2.6832 0.6570 H 1 noname 0.0634 41 H3 3.9507 3.6099 -0.4751 H 1 noname 0.0484 42 H4 5.0740 4.6926 0.5880 H 1 noname 0.0484 43 H5 2.7817 1.3714 4.8171 H 1 noname 0.0630 44 H6 6.1657 2.1566 0.3410 H 1 noname 0.1313 45 H7 0.5679 1.8512 4.8920 H 1 noname 0.0645 46 H8 5.1732 4.9436 -1.4489 H 1 noname 0.0391 47 H9 -1.7824 1.1539 4.7837 H 1 noname 0.0632 48 H10 7.4516 5.8453 -0.9762 H 1 noname 0.0238 49 H11 8.0350 5.1727 -2.5174 H 1 noname 0.0238 50 H12 6.8298 6.4825 -2.5174 H 1 noname 0.0238 51 H13 5.6644 3.0678 -3.4860 H 1 noname 0.0238 52 H14 4.7036 4.5565 -3.6567 H 1 noname 0.0238 53 H15 6.4297 4.5565 -4.0913 H 1 noname 0.0238 54 H16 -2.9035 1.5673 -1.7523 H 1 noname 0.0493 55 H17 -4.3085 -1.8998 -1.7627 H 1 noname 0.0459 56 H18 -4.6302 -1.5182 0.0581 H 1 noname 0.0459 57 H19 -3.8845 -1.5633 3.6049 H 1 noname 0.0492 58 H20 -4.7974 1.9731 4.4096 H 1 noname 0.0459 59 H21 -4.4842 2.1704 2.5584 H 1 noname 0.0459 60 H22 -4.8562 2.1913 -2.8155 H 1 noname 0.0582 61 H23 -4.9129 0.5398 -3.7286 H 1 noname 0.0582 62 H24 -2.6581 -1.0268 -3.2082 H 1 noname 0.0247 63 H25 -2.9762 0.3675 -4.2680 H 1 noname 0.0247 64 H26 -1.5517 0.3675 -3.2007 H 1 noname 0.0247 65 H27 -6.4142 -1.2717 -2.0971 H 1 noname 0.0580 66 H28 -6.5048 -0.4266 -0.4113 H 1 noname 0.0580 67 H29 -5.9790 -1.9377 4.5148 H 1 noname 0.0582 68 H30 -5.8417 -0.4026 5.6051 H 1 noname 0.0582 69 H31 -3.1176 -1.6372 5.8595 H 1 noname 0.0247 70 H32 -2.4366 -0.0990 5.2776 H 1 noname 0.0247 71 H33 -3.9128 -0.0990 6.2722 H 1 noname 0.0247 72 H34 -6.9591 1.8150 3.5044 H 1 noname 0.0580 73 H35 -6.3116 0.8179 2.0378 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 6 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 2 18 15 18 1 19 15 19 1 20 16 20 2 21 16 21 1 22 17 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 4 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 9 44 1 49 13 45 1 50 15 46 1 51 17 47 1 52 18 48 1 53 18 49 1 54 18 50 1 55 19 51 1 56 19 52 1 57 19 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 35 69 1 74 35 70 1 75 35 71 1 76 36 72 1 77 36 73 1 @SUBSTRUCTURE 1 noname 1