@MOLECULE 50306636 74 80 1 SMALL USER_CHARGES @ATOM 1 F1 -4.4659 -3.0046 0.0976 F 1 noname -0.2495 2 C1 -3.4560 -2.8338 -0.8138 C.3 1 noname 0.1024 3 C2 -2.2231 -2.2653 -0.1083 C.3 1 noname 0.0325 4 N1 -1.1845 -2.0897 -1.0456 N.3 1 noname -0.0567 5 C3 -0.0014 -1.5999 -0.6506 C.2 1 noname 0.0389 6 O1 0.9194 -1.4442 -1.4816 O.2 1 noname -0.2745 7 N2 0.1947 -1.2771 0.6350 N.3 1 noname -0.1342 8 C4 1.3778 -0.7874 1.0299 C.2 1 noname -0.0033 9 C5 1.8163 -1.0463 2.3676 C.2 1 noname -0.0222 10 C6 2.1548 -0.0238 0.0938 C.2 1 noname -0.0222 11 C7 3.0708 -0.5268 2.7831 C.2 1 noname -0.0118 12 C8 3.4097 0.4883 0.5279 C.2 1 noname -0.0118 13 C9 3.8895 0.2486 1.8677 C.2 1 noname -0.0184 14 C10 5.1485 0.7650 2.3023 C.2 1 noname 0.0746 15 N3 5.5904 0.6509 3.5961 N.2 1 noname -0.2583 16 N4 5.9650 1.4248 1.4372 N.2 1 noname -0.2427 17 C11 6.7677 1.1515 4.0944 C.2 1 noname 0.0577 18 C12 7.1493 1.9273 1.8448 C.2 1 noname 0.1132 19 N5 7.0410 1.0591 5.4443 N.3 1 noname -0.0864 20 C13 7.5907 1.8100 3.1454 C.2 1 noname -0.0166 21 N6 8.0552 2.6375 1.1696 N.3 1 noname 0.0477 22 C14 5.9024 1.1711 6.3702 C.3 1 noname 0.0310 23 C15 8.4281 0.9178 5.9157 C.3 1 noname 0.0310 24 C16 8.8150 2.4720 3.1919 C.2 1 noname 0.0335 25 N7 9.0427 2.9581 1.9597 N.2 1 noname -0.2884 26 C17 7.8255 3.0384 -0.1846 C.3 1 noname -0.0055 27 C18 6.3454 1.6231 7.8042 C.3 1 noname 0.0713 28 C19 8.6107 1.4703 7.3734 C.3 1 noname 0.0713 29 C20 9.1264 3.0107 -1.0885 C.3 1 noname -0.0273 30 C21 6.9908 4.3609 -0.1106 C.3 1 noname -0.0273 31 O2 7.5528 2.4153 7.6788 O.3 1 noname -0.3721 32 C22 6.8206 0.4253 8.6487 C.3 1 noname -0.0229 33 C23 8.3448 0.3647 8.4062 C.3 1 noname -0.0229 34 C24 9.3063 4.3015 -1.9474 C.3 1 noname 0.0032 35 C25 7.9948 5.5111 0.0203 C.3 1 noname 0.0032 36 C26 8.9529 5.6536 -1.2313 C.3 1 noname 0.1684 37 O3 10.1916 6.3080 -0.9266 O.3 1 noname -0.3474 38 O4 8.4135 6.5601 -2.2165 O.3 1 noname -0.3474 39 C27 9.9133 7.7254 -0.8579 C.3 1 noname 0.0737 40 C28 8.7660 7.9220 -1.8632 C.3 1 noname 0.0737 41 H1 -3.2235 -3.8393 -1.1648 H 1 noname 0.0637 42 H2 -3.8331 -2.0865 -1.5119 H 1 noname 0.0637 43 H3 -2.4657 -1.2630 0.2447 H 1 noname 0.0460 44 H4 -1.8560 -3.0157 0.5919 H 1 noname 0.0460 45 H5 -1.2905 -2.3202 -2.0232 H 1 noname 0.1324 46 H6 -0.5493 -1.4029 1.3064 H 1 noname 0.1384 47 H7 1.2057 -1.6286 3.0575 H 1 noname 0.0639 48 H8 1.8011 0.1622 -0.9203 H 1 noname 0.0639 49 H9 3.4044 -0.7228 3.8021 H 1 noname 0.0630 50 H10 4.0092 1.0698 -0.1725 H 1 noname 0.0630 51 H11 5.2800 1.9650 5.9574 H 1 noname 0.0462 52 H12 5.5081 0.1585 6.4563 H 1 noname 0.0462 53 H13 8.6078 -0.1567 5.9492 H 1 noname 0.0462 54 H14 9.0187 1.5487 5.2514 H 1 noname 0.0462 55 H15 9.4812 2.5895 4.0466 H 1 noname 0.0865 56 H16 7.2180 2.2578 -0.6425 H 1 noname 0.0527 57 H17 5.5355 2.1834 8.2713 H 1 noname 0.0616 58 H18 9.5934 1.9354 7.4512 H 1 noname 0.0616 59 H19 9.9738 2.9921 -0.4032 H 1 noname 0.0288 60 H20 8.9848 2.1991 -1.8022 H 1 noname 0.0288 61 H21 6.4845 4.4871 -1.0676 H 1 noname 0.0288 62 H22 6.4122 4.3362 0.8129 H 1 noname 0.0288 63 H23 6.6581 0.6718 9.6979 H 1 noname 0.0294 64 H24 6.3783 -0.4769 8.2260 H 1 noname 0.0294 65 H25 8.5720 -0.5918 7.9356 H 1 noname 0.0294 66 H26 8.8436 0.6483 9.3329 H 1 noname 0.0294 67 H27 10.3732 4.3562 -2.1641 H 1 noname 0.0322 68 H28 8.5888 4.2067 -2.7625 H 1 noname 0.0322 69 H29 7.3911 6.4180 0.0539 H 1 noname 0.0322 70 H30 8.6278 5.2459 0.8672 H 1 noname 0.0322 71 H31 9.5417 7.9296 0.1463 H 1 noname 0.0591 72 H32 10.7988 8.2430 -1.2270 H 1 noname 0.0591 73 H33 9.1581 8.3990 -2.7615 H 1 noname 0.0591 74 H34 7.9099 8.3549 -1.3457 H 1 noname 0.0591 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 21 1 22 18 20 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 25 2 31 26 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 31 1 37 29 34 1 38 30 35 1 39 32 33 1 40 34 36 1 41 35 36 1 42 36 37 1 43 36 38 1 44 37 39 1 45 38 40 1 46 39 40 1 47 2 41 1 48 2 42 1 49 3 43 1 50 3 44 1 51 4 45 1 52 7 46 1 53 9 47 1 54 10 48 1 55 11 49 1 56 12 50 1 57 22 51 1 58 22 52 1 59 23 53 1 60 23 54 1 61 24 55 1 62 26 56 1 63 27 57 1 64 28 58 1 65 29 59 1 66 29 60 1 67 30 61 1 68 30 62 1 69 32 63 1 70 32 64 1 71 33 65 1 72 33 66 1 73 34 67 1 74 34 68 1 75 35 69 1 76 35 70 1 77 39 71 1 78 39 72 1 79 40 73 1 80 40 74 1 @SUBSTRUCTURE 1 noname 1