@MOLECULE 178419 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 10.6907 -9.5783 -0.1701 F 1 noname -0.1785 2 C1 10.5016 -8.9293 -1.3629 C.3 1 noname 0.3496 3 F2 11.3594 -9.4406 -2.3023 F 1 noname -0.1785 4 O1 10.7574 -7.5429 -1.1931 O.3 1 noname -0.2315 5 C2 10.5712 -6.9038 -2.3676 C.2 1 noname 0.0114 6 C3 11.6322 -6.7538 -3.2530 C.2 1 noname 0.0014 7 C4 9.3186 -6.3958 -2.6915 C.2 1 noname -0.0239 8 C5 11.4405 -6.0959 -4.4623 C.2 1 noname -0.0100 9 C6 9.1269 -5.7378 -3.9008 C.2 1 noname -0.0424 10 N1 12.4633 -5.9513 -5.3159 N.3 1 noname -0.1241 11 C7 10.1878 -5.5878 -4.7862 C.2 1 noname -0.0416 12 C8 12.2785 -5.3170 -6.4817 C.2 1 noname 0.1202 13 O2 11.1520 -4.8601 -6.7730 O.2 1 noname -0.2544 14 N2 13.3013 -5.1724 -7.3353 N.3 1 noname -0.1242 15 C9 13.1165 -4.5381 -8.5011 C.2 1 noname -0.0064 16 C10 12.1280 -3.5065 -8.5730 C.2 1 noname -0.0248 17 C11 13.9148 -4.9187 -9.6239 C.2 1 noname -0.0248 18 C12 11.9155 -2.8662 -9.8366 C.2 1 noname -0.0200 19 C13 13.6882 -4.2626 -10.8662 C.2 1 noname -0.0200 20 C14 12.6676 -3.2735 -11.0072 C.2 1 noname -0.0274 21 C15 12.3890 -2.7335 -12.3166 C.2 1 noname 0.0738 22 N3 11.9587 -1.4681 -12.3118 N.2 1 noname -0.2354 23 C16 12.4719 -3.3383 -13.6070 C.2 1 noname 0.0422 24 C17 11.6426 -0.7184 -13.3859 C.2 1 noname 0.1041 25 C18 12.8797 -4.7442 -13.7915 C.2 1 noname 0.0383 26 C19 12.0688 -2.5884 -14.7536 C.2 1 noname 0.1076 27 N4 11.6999 -1.2856 -14.6131 N.2 1 noname -0.2067 28 N5 11.2872 0.5515 -13.1379 N.3 1 noname -0.0512 29 O3 14.0449 -5.1772 -13.6598 O.2 1 noname -0.2883 30 N6 11.7088 -5.5617 -14.1540 N.3 1 noname -0.0608 31 O4 11.9863 -3.1253 -16.0304 O.3 1 noname -0.2253 32 C20 10.0196 1.0411 -13.6056 C.3 1 noname 0.0380 33 C21 12.1099 1.3183 -12.2363 C.3 1 noname 0.0299 34 C22 11.4056 -5.5057 -15.6009 C.3 1 noname 0.0353 35 C23 10.9606 -6.3137 -13.2253 C.3 1 noname 0.0034 36 C24 10.9373 -4.1220 -16.1239 C.3 1 noname 0.0843 37 C25 9.3670 2.0655 -12.5899 C.3 1 noname 0.0625 38 C26 9.0675 -0.1363 -13.8249 C.3 1 noname -0.0468 39 C27 11.2353 1.5986 -10.9650 C.3 1 noname 0.0600 40 C28 9.8281 -5.4510 -12.6648 C.3 1 noname -0.0519 41 C29 10.4865 -4.2530 -17.5801 C.3 1 noname -0.0342 42 C30 9.8015 -3.6607 -15.2084 C.3 1 noname -0.0342 43 O5 9.8467 1.9998 -11.2120 O.3 1 noname -0.3783 44 H1 9.4788 -9.1069 -1.6951 H 1 noname 0.1388 45 H2 12.6145 -7.1522 -2.9991 H 1 noname 0.0667 46 H3 8.4866 -6.5134 -1.9971 H 1 noname 0.0650 47 H4 8.1446 -5.3394 -4.1547 H 1 noname 0.0624 48 H5 13.3735 -6.3204 -5.0806 H 1 noname 0.1385 49 H6 10.0375 -5.0719 -5.7345 H 1 noname 0.0639 50 H7 14.2115 -5.5415 -7.1000 H 1 noname 0.1385 51 H8 11.5545 -3.2174 -7.6923 H 1 noname 0.0639 52 H9 14.6785 -5.6913 -9.5349 H 1 noname 0.0639 53 H10 11.1787 -2.0660 -9.9076 H 1 noname 0.0630 54 H11 14.3073 -4.5222 -11.7250 H 1 noname 0.0630 55 H12 10.2718 1.5218 -14.5508 H 1 noname 0.0493 56 H13 12.9372 0.6665 -11.9555 H 1 noname 0.0459 57 H14 12.3082 2.2641 -12.7405 H 1 noname 0.0459 58 H15 12.3572 -5.7149 -16.0894 H 1 noname 0.0465 59 H16 10.5645 -6.1865 -15.7319 H 1 noname 0.0465 60 H17 10.5162 -7.1248 -13.8021 H 1 noname 0.0433 61 H18 11.6512 -6.5378 -12.4123 H 1 noname 0.0433 62 H19 9.6567 3.0644 -12.9163 H 1 noname 0.0582 63 H20 8.3122 1.8034 -12.5083 H 1 noname 0.0582 64 H21 8.7488 -0.5304 -12.8599 H 1 noname 0.0247 65 H22 8.1957 0.2010 -14.3855 H 1 noname 0.0247 66 H23 9.5798 -0.9182 -14.3855 H 1 noname 0.0247 67 H24 11.1447 0.6518 -10.4326 H 1 noname 0.0580 68 H25 11.6743 2.4636 -10.4677 H 1 noname 0.0580 69 H26 9.8587 -5.4743 -11.5755 H 1 noname 0.0243 70 H27 9.9488 -4.4241 -13.0098 H 1 noname 0.0243 71 H28 8.8701 -5.8400 -13.0098 H 1 noname 0.0243 72 H29 10.4055 -5.3080 -17.8418 H 1 noname 0.0260 73 H30 9.5163 -3.7722 -17.7048 H 1 noname 0.0260 74 H31 11.2166 -3.7722 -18.2311 H 1 noname 0.0260 75 H32 10.1014 -3.7825 -14.1676 H 1 noname 0.0260 76 H33 9.5818 -2.6109 -15.4028 H 1 noname 0.0260 77 H34 8.9120 -4.2600 -15.4028 H 1 noname 0.0260 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 2 31 25 30 1 32 26 31 1 33 26 27 1 34 32 28 1 35 28 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 34 36 1 43 35 40 1 44 36 41 1 45 36 42 1 46 37 43 1 47 39 43 1 48 2 44 1 49 6 45 1 50 7 46 1 51 9 47 1 52 10 48 1 53 11 49 1 54 14 50 1 55 16 51 1 56 17 52 1 57 18 53 1 58 19 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 37 62 1 67 37 63 1 68 38 64 1 69 38 65 1 70 38 66 1 71 39 67 1 72 39 68 1 73 40 69 1 74 40 70 1 75 40 71 1 76 41 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