@MOLECULE 116117 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 4.0719 8.3847 5.0911 F 1 noname -0.1568 2 C1 2.8216 8.0457 4.9715 C.2 1 noname 0.0676 3 C2 2.0899 7.5305 6.0794 C.2 1 noname 0.0465 4 C3 2.1459 8.1762 3.7401 C.2 1 noname 0.0321 5 C4 2.8758 7.3389 7.3281 C.2 1 noname 0.0321 6 C5 0.6937 7.1886 5.9981 C.2 1 noname 0.0036 7 C6 0.7522 7.7997 3.6035 C.2 1 noname -0.0001 8 O1 4.1242 7.3700 7.3826 O.2 1 noname -0.2913 9 N1 2.0009 7.1073 8.4957 N.3 1 noname -0.0641 10 C7 0.0327 7.3215 4.7552 C.2 1 noname -0.0216 11 C8 0.0652 7.8959 2.3164 C.2 1 noname 0.0476 12 C9 2.4490 7.2636 9.8848 C.3 1 noname 0.0155 13 C10 1.3421 5.7982 8.7171 C.3 1 noname 0.0155 14 N2 -1.2516 7.4653 2.2736 N.2 1 noname -0.2222 15 C11 0.6040 8.4015 1.0681 C.2 1 noname 0.0406 16 C12 1.3608 6.2237 10.1731 C.3 1 noname 0.0234 17 C13 -2.0328 7.5056 1.1621 C.2 1 noname 0.0454 18 C14 1.8064 8.8444 0.8932 C.1 1 noname -0.0101 19 C15 -0.2167 8.4387 -0.0833 C.2 1 noname 0.0370 20 C16 0.0578 6.7063 10.8024 C.3 1 noname 0.0175 21 C17 1.4931 5.1695 11.2502 C.3 1 noname 0.0175 22 N3 -1.4987 7.9949 0.0040 N.2 1 noname -0.2309 23 C18 2.9404 9.2171 0.8652 C.1 1 noname -0.0267 24 C19 0.3058 8.9468 -1.3484 C.3 1 noname 0.0467 25 N4 0.2105 5.6438 11.8155 N.3 1 noname -0.0271 26 C20 4.1745 9.5858 0.9530 C.2 1 noname -0.0248 27 C21 -0.5264 10.1495 -1.7976 C.3 1 noname -0.0597 28 C22 -0.5347 5.2540 12.8587 C.2 1 noname 0.0529 29 C23 5.2426 8.6480 0.9472 C.2 1 noname 0.0133 30 C24 4.5016 10.9782 0.9883 C.2 1 noname -0.0238 31 O2 -0.1603 4.2980 13.5717 O.2 1 noname -0.2514 32 O3 -1.6899 5.8937 13.1396 O.3 1 noname -0.1960 33 N5 6.5334 9.1311 0.9175 N.2 1 noname -0.2615 34 C25 5.8435 11.4678 0.9582 C.2 1 noname -0.0298 35 C26 -2.4796 5.4806 14.2451 C.3 1 noname 0.0710 36 C27 6.8513 10.4763 0.9118 C.2 1 noname 0.0187 37 C28 -3.7253 6.3638 14.3403 C.3 1 noname -0.0357 38 C29 -2.9016 4.0225 14.0538 C.3 1 noname -0.0357 39 C30 -1.6627 5.6104 15.5322 C.3 1 noname -0.0357 40 N6 8.1378 10.8480 0.8615 N.3 1 noname -0.1109 41 C31 8.7263 10.3459 -0.3174 C.3 1 noname -0.0014 42 C32 10.1951 10.7703 -0.3749 C.3 1 noname -0.0522 43 H1 2.7033 8.5699 2.8902 H 1 noname 0.0660 44 H2 0.1428 6.8328 6.8687 H 1 noname 0.0631 45 H3 -1.0226 7.0576 4.6855 H 1 noname 0.0629 46 H4 3.4522 6.8623 10.0281 H 1 noname 0.0443 47 H5 2.1944 8.2479 10.2780 H 1 noname 0.0443 48 H6 0.3320 5.7819 8.3079 H 1 noname 0.0443 49 H7 2.0218 4.9682 8.5241 H 1 noname 0.0443 50 H8 -3.0638 7.1537 1.1987 H 1 noname 0.1061 51 H9 0.1756 7.6907 11.2552 H 1 noname 0.0443 52 H10 -0.7955 6.5025 10.1556 H 1 noname 0.0443 53 H11 1.3857 4.1669 10.8363 H 1 noname 0.0443 54 H12 2.3195 5.3954 11.9241 H 1 noname 0.0443 55 H13 1.3129 9.3047 -1.1346 H 1 noname 0.0329 56 H14 0.1536 8.1505 -2.0770 H 1 noname 0.0329 57 H15 -0.8957 10.6833 -0.9220 H 1 noname 0.0234 58 H16 0.0937 10.8175 -2.3955 H 1 noname 0.0234 59 H17 -1.3700 9.8047 -2.3955 H 1 noname 0.0234 60 H18 5.0738 7.5713 0.9653 H 1 noname 0.0853 61 H19 3.6881 11.7019 1.0408 H 1 noname 0.0637 62 H20 6.0833 12.5310 0.9698 H 1 noname 0.0656 63 H21 -3.9689 6.5365 15.3886 H 1 noname 0.0259 64 H22 -3.5325 7.3181 13.8501 H 1 noname 0.0259 65 H23 -4.5619 5.8660 13.8501 H 1 noname 0.0259 66 H24 -3.0376 3.5528 15.0279 H 1 noname 0.0259 67 H25 -3.8389 3.9854 13.4985 H 1 noname 0.0259 68 H26 -2.1291 3.4905 13.4985 H 1 noname 0.0259 69 H27 -1.4220 4.6173 15.9115 H 1 noname 0.0259 70 H28 -0.7407 6.1532 15.3242 H 1 noname 0.0259 71 H29 -2.2435 6.1532 16.2780 H 1 noname 0.0259 72 H30 8.5815 11.4034 1.5789 H 1 noname 0.1296 73 H31 8.6896 9.2610 -0.2187 H 1 noname 0.0429 74 H32 8.1985 10.8369 -1.1350 H 1 noname 0.0429 75 H33 10.5810 10.8818 0.6384 H 1 noname 0.0243 76 H34 10.7724 10.0107 -0.9020 H 1 noname 0.0243 77 H35 10.2784 11.7207 -0.9020 H 1 noname 0.0243 @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 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 16 1 18 14 17 1 19 15 18 1 20 15 19 2 21 16 20 1 22 16 21 1 23 17 22 2 24 18 23 3 25 19 24 1 26 19 22 1 27 20 25 1 28 21 25 1 29 23 26 1 30 24 27 1 31 25 28 1 32 26 29 2 33 26 30 1 34 28 31 2 35 28 32 1 36 29 33 1 37 30 34 2 38 32 35 1 39 33 36 2 40 34 36 1 41 35 37 1 42 35 38 1 43 35 39 1 44 36 40 1 45 40 41 1 46 41 42 1 47 4 43 1 48 6 44 1 49 10 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 13 49 1 54 17 50 1 55 20 51 1 56 20 52 1 57 21 53 1 58 21 54 1 59 24 55 1 60 24 56 1 61 27 57 1 62 27 58 1 63 27 59 1 64 29 60 1 65 30 61 1 66 34 62 1 67 37 63 1 68 37 64 1 69 37 65 1 70 38 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 39 71 1 76 40 72 1 77 41 73 1 78 41 74 1 79 42 75 1 80 42 76 1 81 42 77 1 @SUBSTRUCTURE 1 noname 1