@MOLECULE 101713733 143 152 1 SMALL USER_CHARGES @ATOM 1 F1 -13.2364 6.8069 1.1319 F 1 noname -0.1586 2 F2 -3.7767 15.6625 -1.6057 F 1 noname -0.1586 3 O1 -0.1370 0.0780 -0.1381 O.3 1 noname -0.3459 4 O2 1.2648 -0.0564 1.6373 O.3 1 noname -0.3492 5 O3 3.5784 3.7347 -1.3490 O.2 1 noname -0.2970 6 O4 -0.4477 8.2198 -6.7174 O.3 1 noname -0.3464 7 O5 -1.9087 9.7176 -5.6582 O.3 1 noname -0.3413 8 O6 -3.2982 7.3224 -8.0190 O.3 1 noname -0.3849 9 O7 -5.0952 7.0155 -6.0526 O.3 1 noname -0.3873 10 O8 -4.8629 9.0639 -3.7382 O.3 1 noname -0.3409 11 O9 -0.3434 9.8487 -3.1865 O.3 1 noname -0.3934 12 O10 -7.1011 9.2832 -3.1556 O.3 1 noname -0.3412 13 O11 -5.7790 5.8404 -3.7377 O.3 1 noname -0.3849 14 O12 -7.0977 5.4685 -1.5103 O.3 1 noname -0.3873 15 O13 -8.9027 7.8146 -0.7981 O.3 1 noname -0.1817 16 O14 -5.6942 11.1744 -1.3384 O.3 1 noname -0.1861 17 O15 -8.3666 6.2979 0.6901 O.2 1 noname -0.2318 18 O16 -3.8778 10.8532 0.0155 O.2 1 noname -0.2322 19 N1 -10.5434 6.8735 0.5745 N.3 1 noname -0.0989 20 N2 -4.1867 12.9404 -0.9290 N.3 1 noname -0.0992 21 C1 0.8327 2.2758 -2.8604 C.3 1 noname -0.0231 22 C2 1.2764 3.1333 -1.6104 C.3 1 noname 0.0351 23 C3 0.3599 3.1921 -4.0045 C.3 1 noname -0.0337 24 C4 1.3158 2.0328 -0.4644 C.3 1 noname 0.0054 25 C5 1.5835 4.0750 -4.5117 C.3 1 noname -0.0257 26 C6 1.0374 5.2876 -5.3986 C.3 1 noname -0.0260 27 C7 0.6882 0.7581 -1.0820 C.3 1 noname 0.0656 28 C8 -0.1378 1.2383 -2.2879 C.3 1 noname -0.0222 29 C9 0.4438 2.1437 0.8313 C.3 1 noname 0.0164 30 C10 0.1414 4.6974 -6.5734 C.3 1 noname -0.0332 31 C11 2.6720 4.4253 -3.3966 C.3 1 noname 0.0103 32 C12 -0.4036 2.5608 -5.2004 C.3 1 noname -0.0495 33 C13 2.5665 3.7229 -2.0850 C.2 1 noname 0.1375 34 C14 0.1052 0.6590 1.1477 C.3 1 noname 0.1713 35 C15 -0.9666 3.7099 -6.0753 C.3 1 noname -0.0495 36 C16 0.3929 4.3771 -1.1748 C.3 1 noname -0.0520 37 C17 2.1383 6.1981 -6.1003 C.3 1 noname -0.0448 38 C18 -0.4359 5.7243 -7.6349 C.3 1 noname -0.0232 39 C19 0.2475 6.1958 -4.4068 C.3 1 noname -0.0591 40 C20 1.6530 7.0711 -7.3356 C.3 1 noname -0.0260 41 C21 0.1094 7.1989 -7.6052 C.3 1 noname 0.0612 42 C22 1.1049 2.9401 1.9966 C.3 1 noname -0.0570 43 C23 -1.2053 0.4350 1.9789 C.3 1 noname 0.0020 44 C24 -1.1593 -0.9574 2.6527 C.3 1 noname -0.0434 45 C25 0.1051 -1.1339 3.5646 C.3 1 noname -0.0203 46 C26 1.3219 -0.2905 3.0496 C.3 1 noname 0.0527 47 C27 0.4499 -2.6437 3.7388 C.3 1 noname -0.0603 48 C28 -1.8024 8.7375 -6.7310 C.3 1 noname 0.1866 49 C29 -2.9215 7.6700 -6.6898 C.3 1 noname 0.1334 50 C30 -4.1734 8.1114 -5.9354 C.3 1 noname 0.1138 51 C31 -2.5345 9.4233 -4.3667 C.3 1 noname 0.1128 52 C32 -3.7768 8.4483 -4.4602 C.3 1 noname 0.1179 53 C33 -1.5024 9.0194 -3.2484 C.3 1 noname 0.0722 54 C34 -6.1194 8.3658 -3.6940 C.3 1 noname 0.1869 55 C35 -5.9798 6.9973 -2.9327 C.3 1 noname 0.1334 56 C36 -7.2679 6.7017 -2.1854 C.3 1 noname 0.1144 57 C37 -7.2981 9.2714 -1.7564 C.3 1 noname 0.1143 58 C38 -7.5306 7.8442 -1.2003 C.3 1 noname 0.1257 59 C39 -6.1267 9.8747 -1.0072 C.3 1 noname 0.0868 60 C40 -9.2619 6.9764 0.1791 C.2 1 noname 0.1326 61 C41 -4.5703 11.6070 -0.7206 C.2 1 noname 0.1311 62 C42 -11.0384 6.0811 1.5903 C.2 1 noname 0.0286 63 C43 -3.1023 13.7228 -0.4534 C.2 1 noname 0.0286 64 C44 -12.4363 6.0776 1.8441 C.2 1 noname 0.0461 65 C45 -10.2489 5.2500 2.4433 C.2 1 noname -0.0193 66 C46 -2.9275 15.0797 -0.8134 C.2 1 noname 0.0461 67 C47 -2.1423 13.1627 0.4095 C.2 1 noname -0.0194 68 C48 -12.9962 5.2811 2.8799 C.2 1 noname -0.0020 69 C49 -10.7919 4.4614 3.4536 C.2 1 noname -0.0573 70 C50 -12.1672 4.4759 3.6765 C.2 1 noname -0.0456 71 C51 -1.8204 15.8384 -0.3205 C.2 1 noname -0.0020 72 C52 -1.0524 13.8890 0.9027 C.2 1 noname -0.0573 73 C53 -0.8896 15.2356 0.5353 C.2 1 noname -0.0456 74 H1 1.6798 1.6935 -3.2734 H 1 noname 0.0316 75 H2 -0.4172 3.7617 -3.5127 H 1 noname 0.0309 76 H3 2.3506 1.8114 -0.1747 H 1 noname 0.0344 77 H4 2.1295 3.4047 -5.1920 H 1 noname 0.0315 78 H5 1.4726 0.0717 -1.4251 H 1 noname 0.0607 79 H6 -1.0943 1.6931 -1.9986 H 1 noname 0.0296 80 H7 -0.3097 0.4255 -2.9937 H 1 noname 0.0296 81 H8 -0.5169 2.6104 0.6094 H 1 noname 0.0359 82 H9 0.8275 4.0515 -7.1413 H 1 noname 0.0309 83 H10 2.6871 5.4786 -3.1188 H 1 noname 0.0349 84 H11 3.6633 4.1933 -3.8076 H 1 noname 0.0349 85 H12 -1.2398 1.9480 -4.8486 H 1 noname 0.0270 86 H13 0.2483 1.9242 -5.8055 H 1 noname 0.0270 87 H14 -1.7355 4.2539 -5.5161 H 1 noname 0.0270 88 H15 -1.4556 3.2426 -6.9287 H 1 noname 0.0270 89 H16 0.8053 4.8430 -0.2787 H 1 noname 0.0241 90 H17 -0.6463 4.0940 -0.9995 H 1 noname 0.0241 91 H18 0.3629 5.1789 -1.9038 H 1 noname 0.0241 92 H19 2.5588 6.8959 -5.3691 H 1 noname 0.0273 93 H20 2.9967 5.5841 -6.4004 H 1 noname 0.0273 94 H21 -1.5164 5.6785 -7.6667 H 1 noname 0.0296 95 H22 -0.1659 5.3528 -8.6307 H 1 noname 0.0296 96 H23 -0.0757 7.0209 -4.9510 H 1 noname 0.0236 97 H24 -0.6688 5.7778 -3.9854 H 1 noname 0.0236 98 H25 0.8646 6.6116 -3.5995 H 1 noname 0.0236 99 H26 2.0586 8.0814 -7.2420 H 1 noname 0.0293 100 H27 2.1014 6.6566 -8.2425 H 1 noname 0.0293 101 H28 -0.0309 7.6270 -8.6050 H 1 noname 0.0604 102 H29 0.4433 2.9434 2.8648 H 1 noname 0.0235 103 H30 1.2880 3.9780 1.7263 H 1 noname 0.0235 104 H31 2.0643 2.5062 2.2818 H 1 noname 0.0235 105 H32 -2.0839 0.4821 1.3283 H 1 noname 0.0321 106 H33 -1.3331 1.2121 2.7386 H 1 noname 0.0321 107 H34 -2.0698 -1.0979 3.2392 H 1 noname 0.0272 108 H35 -1.1809 -1.7120 1.8574 H 1 noname 0.0272 109 H36 -0.1452 -0.7461 4.5596 H 1 noname 0.0323 110 H37 1.3783 0.6599 3.5895 H 1 noname 0.0570 111 H38 2.2706 -0.8004 3.2115 H 1 noname 0.0570 112 H39 1.3054 -2.7860 4.4036 H 1 noname 0.0234 113 H40 -0.3971 -3.1874 4.1629 H 1 noname 0.0234 114 H41 0.6932 -3.0857 2.7720 H 1 noname 0.0234 115 H42 -1.9153 9.3122 -7.6591 H 1 noname 0.0951 116 H43 -2.5535 6.7928 -6.1583 H 1 noname 0.0682 117 H44 -4.6090 8.9793 -6.4206 H 1 noname 0.0658 118 H45 -2.8979 10.4022 -4.0573 H 1 noname 0.0657 119 H46 -3.4904 7.5035 -3.9720 H 1 noname 0.0661 120 H47 -3.7514 8.1227 -8.3580 H 1 noname 0.2108 121 H48 -1.9206 8.9511 -2.2482 H 1 noname 0.0591 122 H49 -1.1565 8.0341 -3.4832 H 1 noname 0.0591 123 H50 -5.1322 6.7854 -7.0108 H 1 noname 0.2106 124 H51 -6.5255 8.2570 -4.6794 H 1 noname 0.0951 125 H52 0.2933 9.3817 -2.5942 H 1 noname 0.2101 126 H53 -5.1433 7.0680 -2.2227 H 1 noname 0.0682 127 H54 -8.0855 6.6102 -2.8806 H 1 noname 0.0658 128 H55 -8.0927 9.9783 -1.4833 H 1 noname 0.0657 129 H56 -6.8277 7.6662 -0.3595 H 1 noname 0.0667 130 H57 -4.8613 5.8984 -4.0808 H 1 noname 0.2108 131 H58 -6.3123 9.8159 0.0653 H 1 noname 0.0602 132 H59 -5.2637 9.2330 -1.1844 H 1 noname 0.0602 133 H60 -6.3478 5.5400 -0.8835 H 1 noname 0.2106 134 H61 -11.1753 7.4185 0.0860 H 1 noname 0.1397 135 H62 -4.7956 13.3974 -1.5024 H 1 noname 0.1397 136 H63 -9.2408 5.1839 2.3733 H 1 noname 0.0640 137 H64 -2.2141 12.1940 0.7052 H 1 noname 0.0640 138 H65 -13.9962 5.3002 3.0349 H 1 noname 0.0653 139 H66 -10.1773 3.8798 4.0257 H 1 noname 0.0623 140 H67 -12.5773 3.9079 4.4146 H 1 noname 0.0623 141 H68 -1.7168 16.8183 -0.5984 H 1 noname 0.0653 142 H69 -0.3793 13.4451 1.5251 H 1 noname 0.0623 143 H70 -0.1056 15.7789 0.8821 H 1 noname 0.0623 @BOND 1 1 64 1 2 2 66 1 3 3 27 1 4 34 3 1 5 4 34 1 6 4 46 1 7 5 33 2 8 41 6 1 9 48 6 1 10 7 48 1 11 7 51 1 12 49 8 1 13 8 120 1 14 50 9 1 15 9 123 1 16 52 10 1 17 54 10 1 18 11 53 1 19 11 125 1 20 12 54 1 21 12 57 1 22 55 13 1 23 13 130 1 24 56 14 1 25 14 133 1 26 58 15 1 27 15 60 1 28 16 59 1 29 16 61 1 30 17 60 2 31 18 61 2 32 19 60 1 33 19 62 1 34 19 134 1 35 20 61 1 36 20 63 1 37 20 135 1 38 21 22 1 39 21 23 1 40 21 28 1 41 21 74 1 42 22 24 1 43 22 33 1 44 22 36 1 45 23 25 1 46 23 32 1 47 23 75 1 48 24 27 1 49 24 29 1 50 24 76 1 51 25 26 1 52 25 31 1 53 25 77 1 54 26 30 1 55 26 37 1 56 26 39 1 57 27 28 1 58 27 78 1 59 28 79 1 60 28 80 1 61 29 34 1 62 29 42 1 63 29 81 1 64 30 35 1 65 30 38 1 66 30 82 1 67 31 33 1 68 31 83 1 69 31 84 1 70 32 35 1 71 32 85 1 72 32 86 1 73 34 43 1 74 35 87 1 75 35 88 1 76 36 89 1 77 36 90 1 78 36 91 1 79 37 40 1 80 37 92 1 81 37 93 1 82 38 41 1 83 38 94 1 84 38 95 1 85 39 96 1 86 39 97 1 87 39 98 1 88 40 41 1 89 40 99 1 90 40 100 1 91 41 101 1 92 42 102 1 93 42 103 1 94 42 104 1 95 43 44 1 96 43 105 1 97 43 106 1 98 44 45 1 99 44 107 1 100 44 108 1 101 45 46 1 102 45 47 1 103 45 109 1 104 46 110 1 105 46 111 1 106 47 112 1 107 47 113 1 108 47 114 1 109 48 49 1 110 48 115 1 111 49 50 1 112 49 116 1 113 50 52 1 114 50 117 1 115 51 52 1 116 51 53 1 117 51 118 1 118 52 119 1 119 53 121 1 120 53 122 1 121 54 55 1 122 54 124 1 123 55 56 1 124 55 126 1 125 56 58 1 126 56 127 1 127 57 58 1 128 57 59 1 129 57 128 1 130 58 129 1 131 59 131 1 132 59 132 1 133 62 64 1 134 62 65 2 135 63 66 1 136 63 67 2 137 64 68 2 138 65 69 1 139 65 136 1 140 66 71 2 141 67 72 1 142 67 137 1 143 68 70 1 144 68 138 1 145 69 70 2 146 69 139 1 147 70 140 1 148 71 73 1 149 71 141 1 150 72 73 2 151 72 142 1 152 73 143 1 @SUBSTRUCTURE 1 noname 1