@MOLECULE DB02341 81 83 1 SMALL USER_CHARGES @ATOM 1 F1 -0.6799 -10.6247 -0.4480 F 1 noname -0.1645 2 C1 0.6602 -10.9110 -0.4081 C.3 1 noname 0.4609 3 F2 0.8377 -12.2704 -0.4200 F 1 noname -0.1645 4 F3 1.2781 -10.3598 -1.5009 F 1 noname -0.1645 5 C2 1.2683 -10.3284 0.8693 C.3 1 noname 0.3995 6 F4 0.6505 -10.8796 1.9621 F 1 noname -0.1872 7 F5 1.0908 -8.9690 0.8813 F 1 noname -0.1872 8 C3 2.6955 -10.6333 0.9119 C.2 1 noname 0.2018 9 O1 3.0935 -11.6876 1.4528 O.2 1 noname -0.2640 10 C4 3.7039 -9.6623 0.2945 C.3 1 noname 0.0817 11 N1 3.9127 -9.9990 -1.0587 N.3 1 noname -0.0670 12 C5 4.9689 -9.7489 1.0184 C.3 1 noname -0.0239 13 C6 3.6353 -9.1089 -2.0211 C.2 1 noname 0.0492 14 C7 5.9773 -8.7779 0.4010 C.3 1 noname -0.0608 15 C8 4.7422 -9.3835 2.4868 C.3 1 noname -0.0608 16 O2 2.7278 -8.2663 -1.8504 O.2 1 noname -0.2900 17 C9 4.3929 -9.1231 -3.2691 C.3 1 noname 0.0907 18 N2 5.8017 -8.9039 -2.9834 N.3 1 noname -0.0560 19 C10 3.9376 -7.9511 -4.1597 C.3 1 noname -0.0274 20 C11 6.6337 -9.6495 -3.9440 C.2 1 noname 0.0543 21 C12 5.8988 -7.4325 -2.9221 C.3 1 noname 0.0067 22 C13 4.7957 -6.7637 -3.7387 C.3 1 noname -0.0379 23 O3 6.1364 -10.5650 -4.6348 O.2 1 noname -0.2883 24 C14 8.1293 -9.2855 -4.0868 C.3 1 noname 0.0906 25 N3 8.7561 -9.7558 -5.3318 N.3 1 noname -0.0693 26 C15 8.8879 -9.8867 -2.9096 C.3 1 noname -0.0227 27 C16 8.1992 -9.1244 -6.5411 C.2 1 noname 0.0168 28 C17 10.3731 -9.5392 -3.0290 C.3 1 noname -0.0608 29 C18 8.7177 -11.4072 -2.9161 C.3 1 noname -0.0608 30 O4 7.3893 -8.1728 -6.5086 O.2 1 noname -0.2954 31 C19 8.6846 -9.7171 -7.7737 C.2 1 noname 0.0038 32 C20 8.6827 -8.8108 -8.8685 C.2 1 noname -0.0034 33 C21 9.1181 -11.0898 -7.8662 C.2 1 noname -0.0034 34 C22 9.1108 -9.2999 -10.1253 C.2 1 noname -0.0032 35 C23 9.5408 -11.5714 -9.1278 C.2 1 noname -0.0032 36 C24 9.4970 -10.6735 -10.2395 C.2 1 noname 0.0037 37 C25 9.8123 -11.2902 -11.5580 C.2 1 noname 0.0187 38 O5 10.3563 -12.4122 -11.6455 O.2 1 noname -0.2945 39 N4 9.4493 -10.5078 -12.7565 N.3 1 noname -0.0645 40 C26 10.2355 -10.8695 -13.9721 C.3 1 noname 0.0297 41 C27 7.9776 -10.3098 -12.9764 C.3 1 noname 0.0297 42 C28 10.0670 -9.6658 -14.9501 C.3 1 noname 0.0600 43 C29 7.8883 -9.0668 -13.9042 C.3 1 noname 0.0600 44 O6 8.6563 -9.3221 -15.1171 O.3 1 noname -0.3786 45 H1 3.3588 -8.6284 0.3034 H 1 noname 0.0556 46 H2 4.2696 -10.8993 -1.3454 H 1 noname 0.1318 47 H3 5.3181 -10.7774 0.9265 H 1 noname 0.0317 48 H4 6.5155 -8.2597 1.1947 H 1 noname 0.0234 49 H5 6.6847 -9.3322 -0.2157 H 1 noname 0.0234 50 H6 5.4501 -8.0500 -0.2157 H 1 noname 0.0234 51 H7 4.6510 -10.2947 3.0780 H 1 noname 0.0234 52 H8 5.5867 -8.7978 2.8499 H 1 noname 0.0234 53 H9 3.8276 -8.7978 2.5784 H 1 noname 0.0234 54 H10 4.2558 -10.1064 -3.7190 H 1 noname 0.0568 55 H11 4.1988 -8.1943 -5.1896 H 1 noname 0.0288 56 H12 2.9053 -7.7168 -3.9000 H 1 noname 0.0288 57 H13 5.7264 -7.1684 -1.8787 H 1 noname 0.0436 58 H14 6.8455 -7.1790 -3.3992 H 1 noname 0.0436 59 H15 5.2453 -6.3331 -4.6334 H 1 noname 0.0280 60 H16 4.2064 -6.1370 -3.0693 H 1 noname 0.0280 61 H17 8.2125 -8.2002 -4.1434 H 1 noname 0.0569 62 H18 9.4952 -10.4437 -5.3542 H 1 noname 0.1322 63 H19 8.4910 -9.4787 -1.9800 H 1 noname 0.0318 64 H20 10.8040 -9.4384 -2.0329 H 1 noname 0.0234 65 H21 10.8895 -10.3324 -3.5697 H 1 noname 0.0234 66 H22 10.4841 -8.5993 -3.5697 H 1 noname 0.0234 67 H23 8.6768 -11.7726 -1.8900 H 1 noname 0.0234 68 H24 7.7931 -11.6671 -3.4314 H 1 noname 0.0234 69 H25 9.5620 -11.8651 -3.4314 H 1 noname 0.0234 70 H26 8.3636 -7.7755 -8.7483 H 1 noname 0.0630 71 H27 9.1260 -11.7505 -6.9993 H 1 noname 0.0630 72 H28 9.1425 -8.6330 -10.9869 H 1 noname 0.0630 73 H29 9.8882 -12.5985 -9.2394 H 1 noname 0.0630 74 H30 11.2815 -10.9212 -13.6696 H 1 noname 0.0459 75 H31 9.7525 -11.7406 -14.4147 H 1 noname 0.0459 76 H32 7.6126 -11.1765 -13.5275 H 1 noname 0.0459 77 H33 7.5376 -10.0516 -12.0132 H 1 noname 0.0459 78 H34 10.5217 -8.7934 -14.4808 H 1 noname 0.0580 79 H35 10.4019 -9.9916 -15.9349 H 1 noname 0.0580 80 H36 6.8523 -8.9619 -14.2262 H 1 noname 0.0580 81 H37 8.3903 -8.2382 -13.4047 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 12 15 1 15 13 16 2 16 17 13 1 17 17 18 1 18 17 19 1 19 18 20 1 20 18 21 1 21 19 22 1 22 20 23 2 23 20 24 1 24 21 22 1 25 24 25 1 26 24 26 1 27 25 27 1 28 26 28 1 29 26 29 1 30 27 30 2 31 27 31 1 32 31 32 2 33 31 33 1 34 32 34 1 35 33 35 2 36 34 36 2 37 35 36 1 38 36 37 1 39 37 38 2 40 37 39 1 41 39 40 1 42 39 41 1 43 40 42 1 44 41 43 1 45 42 44 1 46 43 44 1 47 10 45 1 48 11 46 1 49 12 47 1 50 14 48 1 51 14 49 1 52 14 50 1 53 15 51 1 54 15 52 1 55 15 53 1 56 17 54 1 57 19 55 1 58 19 56 1 59 21 57 1 60 21 58 1 61 22 59 1 62 22 60 1 63 24 61 1 64 25 62 1 65 26 63 1 66 28 64 1 67 28 65 1 68 28 66 1 69 29 67 1 70 29 68 1 71 29 69 1 72 32 70 1 73 33 71 1 74 34 72 1 75 35 73 1 76 40 74 1 77 40 75 1 78 41 76 1 79 41 77 1 80 42 78 1 81 42 79 1 82 43 80 1 83 43 81 1 @SUBSTRUCTURE 1 noname 1