@MOLECULE 178472 92 98 1 SMALL USER_CHARGES @ATOM 1 F1 3.9461 5.1961 4.1580 F 1 noname -0.1579 2 C1 4.2854 5.3423 2.9106 C.2 1 noname 0.0542 3 C2 5.4535 6.1078 2.5494 C.2 1 noname 0.0417 4 C3 3.5169 4.7541 1.8791 C.2 1 noname 0.0296 5 N1 6.1868 6.7969 3.4647 N.3 1 noname -0.1113 6 C4 5.9099 6.2309 1.2016 C.2 1 noname -0.0111 7 C5 3.9216 4.9161 0.5114 C.2 1 noname -0.0137 8 C6 5.5586 7.5376 4.4916 C.2 1 noname 0.1223 9 C7 5.1354 5.6200 0.1773 C.2 1 noname -0.0241 10 C8 3.0739 4.3470 -0.5079 C.2 1 noname 0.0741 11 O1 4.3731 7.9182 4.3809 O.2 1 noname -0.2541 12 N2 6.3133 7.8325 5.6439 N.3 1 noname -0.1241 13 N3 2.4855 3.1439 -0.2202 N.2 1 noname -0.2341 14 C9 2.7752 4.9174 -1.7835 C.2 1 noname 0.0434 15 C10 5.7511 8.1443 6.8342 C.2 1 noname -0.0212 16 C11 1.6874 2.4536 -1.0660 C.2 1 noname 0.1044 17 C12 3.2528 6.2609 -2.2153 C.2 1 noname 0.0385 18 C13 1.9582 4.1706 -2.6806 C.2 1 noname 0.1078 19 C14 6.6266 8.8700 7.6882 C.2 1 noname 0.0192 20 C15 4.4152 7.8231 7.2420 C.2 1 noname -0.0180 21 N4 1.4529 2.9722 -2.2949 N.2 1 noname -0.2053 22 N5 1.1181 1.2799 -0.6760 N.3 1 noname -0.0489 23 O2 4.4610 6.5668 -2.3109 O.2 1 noname -0.2883 24 N6 2.1479 7.1934 -2.5186 N.3 1 noname -0.0608 25 O3 1.6607 4.5568 -3.9688 O.3 1 noname -0.2253 26 N7 6.1224 9.2161 8.9017 N.2 1 noname -0.2569 27 C16 3.9127 8.1903 8.5119 C.2 1 noname -0.0252 28 C17 0.1513 1.1835 0.3757 C.3 1 noname 0.0412 29 C18 1.2524 0.0261 -1.3552 C.3 1 noname 0.0412 30 C19 1.6079 7.0189 -3.8836 C.3 1 noname 0.0353 31 C20 1.6601 8.1486 -1.6032 C.3 1 noname 0.0034 32 C21 0.8022 5.7104 -4.0640 C.3 1 noname 0.0843 33 C22 4.8460 8.8939 9.3214 C.2 1 noname 0.0255 34 C23 0.7663 0.2683 1.5001 C.3 1 noname 0.0628 35 C24 -0.9771 0.4868 -0.4243 C.3 1 noname -0.0332 36 C25 1.9485 -0.9740 -0.3531 C.3 1 noname 0.0628 37 C26 -0.2480 -0.2858 -1.5645 C.3 1 noname -0.0332 38 C27 0.5334 7.5304 -0.7730 C.3 1 noname -0.0519 39 C28 0.1114 5.7208 -5.4291 C.3 1 noname -0.0342 40 C29 -0.1955 5.6295 -2.9068 C.3 1 noname -0.0342 41 N8 4.5616 9.1847 10.6253 N.3 1 noname -0.0932 42 O4 1.2374 -1.0069 0.9365 O.3 1 noname -0.3780 43 C30 3.8382 10.3855 11.0454 C.3 1 noname 0.0448 44 C31 5.1505 8.3173 11.6413 C.3 1 noname 0.0287 45 C32 4.5420 11.1159 12.2462 C.3 1 noname 0.0650 46 C33 2.4105 10.0074 11.4446 C.3 1 noname -0.0443 47 C34 3.7282 11.2912 9.8172 C.3 1 noname -0.0443 48 C35 6.1511 9.1464 12.5053 C.3 1 noname 0.0600 49 O5 5.8145 10.5567 12.7135 O.3 1 noname -0.3780 50 H1 2.6242 4.1833 2.1349 H 1 noname 0.0660 51 H2 7.1927 6.7589 3.3823 H 1 noname 0.1386 52 H3 6.8231 6.7754 0.9617 H 1 noname 0.0640 53 H4 5.4700 5.6910 -0.8576 H 1 noname 0.0630 54 H5 7.3228 7.8195 5.6149 H 1 noname 0.1385 55 H6 7.6459 9.1504 7.4227 H 1 noname 0.0857 56 H7 3.7581 7.2804 6.5625 H 1 noname 0.0641 57 H8 2.8996 7.9531 8.8367 H 1 noname 0.0656 58 H9 -0.1327 2.1322 0.8312 H 1 noname 0.0496 59 H10 1.8381 0.0625 -2.2737 H 1 noname 0.0496 60 H11 0.9058 7.8418 -4.0177 H 1 noname 0.0465 61 H12 2.4843 6.9400 -4.5268 H 1 noname 0.0465 62 H13 2.4955 8.3622 -0.9365 H 1 noname 0.0433 63 H14 1.2343 8.9436 -2.2153 H 1 noname 0.0433 64 H15 1.6610 0.7635 1.8774 H 1 noname 0.0583 65 H16 -0.0379 -0.0002 2.1851 H 1 noname 0.0583 66 H17 -1.4414 -0.2486 0.2327 H 1 noname 0.0284 67 H18 -1.5841 1.2662 -0.8851 H 1 noname 0.0284 68 H19 1.8448 -1.9787 -0.7629 H 1 noname 0.0583 69 H20 2.9379 -0.5781 -0.1244 H 1 noname 0.0583 70 H21 -0.5484 0.1569 -2.5142 H 1 noname 0.0284 71 H22 -0.3913 -1.3524 -1.3909 H 1 noname 0.0284 72 H23 0.7547 7.6518 0.2874 H 1 noname 0.0243 73 H24 -0.4067 8.0298 -1.0074 H 1 noname 0.0243 74 H25 0.4494 6.4692 -1.0074 H 1 noname 0.0243 75 H26 -0.0558 4.6957 -5.7596 H 1 noname 0.0260 76 H27 -0.8451 6.2371 -5.3484 H 1 noname 0.0260 77 H28 0.7431 6.2371 -6.1520 H 1 noname 0.0260 78 H29 -0.3970 4.5840 -2.6732 H 1 noname 0.0260 79 H30 0.2238 6.1234 -2.0303 H 1 noname 0.0260 80 H31 -1.1243 6.1234 -3.1926 H 1 noname 0.0260 81 H32 4.3242 8.0125 12.2836 H 1 noname 0.0459 82 H33 5.7206 7.5669 11.0937 H 1 noname 0.0459 83 H34 4.8126 12.1096 11.8895 H 1 noname 0.0585 84 H35 3.8812 11.0067 13.1061 H 1 noname 0.0585 85 H36 2.3306 9.9862 12.5314 H 1 noname 0.0250 86 H37 1.7140 10.7436 11.0433 H 1 noname 0.0250 87 H38 2.1697 9.0229 11.0433 H 1 noname 0.0250 88 H39 3.6478 10.6781 8.9196 H 1 noname 0.0250 89 H40 2.8428 11.9205 9.9079 H 1 noname 0.0250 90 H41 4.6156 11.9205 9.7490 H 1 noname 0.0250 91 H42 6.1253 8.7184 13.5074 H 1 noname 0.0580 92 H43 7.0887 9.1782 11.9502 H 1 noname 0.0580 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 29 37 1 40 30 32 1 41 31 38 1 42 32 39 1 43 32 40 1 44 33 41 1 45 34 42 1 46 35 37 1 47 36 42 1 48 41 43 1 49 41 44 1 50 43 45 1 51 43 46 1 52 43 47 1 53 44 48 1 54 45 49 1 55 48 49 1 56 4 50 1 57 5 51 1 58 6 52 1 59 9 53 1 60 12 54 1 61 19 55 1 62 20 56 1 63 27 57 1 64 28 58 1 65 29 59 1 66 30 60 1 67 30 61 1 68 31 62 1 69 31 63 1 70 34 64 1 71 34 65 1 72 35 66 1 73 35 67 1 74 36 68 1 75 36 69 1 76 37 70 1 77 37 71 1 78 38 72 1 79 38 73 1 80 38 74 1 81 39 75 1 82 39 76 1 83 39 77 1 84 40 78 1 85 40 79 1 86 40 80 1 87 44 81 1 88 44 82 1 89 45 83 1 90 45 84 1 91 46 85 1 92 46 86 1 93 46 87 1 94 47 88 1 95 47 89 1 96 47 90 1 97 48 91 1 98 48 92 1 @SUBSTRUCTURE 1 noname 1