@MOLECULE 178272 74 78 1 SMALL USER_CHARGES @ATOM 1 F1 6.3595 -5.7419 -1.7329 F 1 noname -0.1580 2 C1 5.3300 -5.5400 -0.9635 C.2 1 noname 0.0539 3 C2 4.1438 -6.2265 -1.1952 C.2 1 noname 0.0417 4 C3 5.4163 -4.6377 0.0904 C.2 1 noname 0.0296 5 N1 4.0606 -7.0963 -2.2112 N.3 1 noname -0.1225 6 C4 3.0439 -6.0107 -0.3732 C.2 1 noname -0.0114 7 C5 4.3164 -4.4219 0.9124 C.2 1 noname -0.0140 8 C6 3.2430 -8.1542 -2.1222 C.2 1 noname 0.0412 9 C7 3.1302 -5.1084 0.6806 C.2 1 noname -0.0241 10 C8 4.4027 -3.5197 1.9663 C.2 1 noname 0.0740 11 O1 3.1654 -8.9656 -3.0698 O.2 1 noname -0.2741 12 N2 2.5087 -8.3424 -1.0172 N.3 1 noname -0.0547 13 N3 5.2248 -2.4410 1.8966 N.2 1 noname -0.2347 14 C9 3.6438 -3.6971 3.1310 C.2 1 noname 0.0430 15 C10 1.6484 -9.4556 -0.9235 C.3 1 noname 0.0356 16 C11 5.3950 -1.5213 2.8989 C.2 1 noname 0.1041 17 C12 2.7285 -4.8614 3.1961 C.2 1 noname 0.0384 18 C13 3.7790 -2.7368 4.1849 C.2 1 noname 0.1077 19 C14 0.6139 -9.3969 -2.0493 C.3 1 noname 0.0588 20 C15 0.9326 -9.4346 0.4285 C.3 1 noname -0.0470 21 N4 4.6517 -1.6881 4.0431 N.2 1 noname -0.2059 22 N5 6.2926 -0.4814 2.7014 N.3 1 noname -0.0527 23 O2 1.9053 -5.1191 2.2914 O.2 1 noname -0.2883 24 N6 2.8605 -5.6939 4.4071 N.3 1 noname -0.0608 25 O3 3.0246 -2.7451 5.3356 O.3 1 noname -0.2253 26 O4 -0.2524 -10.5180 -1.9549 O.3 1 noname -0.3946 27 C16 5.8124 0.9085 2.7367 C.3 1 noname 0.0325 28 C17 7.6996 -0.8449 2.4532 C.3 1 noname 0.0325 29 C18 2.2984 -5.0859 5.6380 C.3 1 noname 0.0353 30 C19 3.4715 -6.9646 4.3954 C.3 1 noname 0.0034 31 C20 3.1388 -3.9106 6.1838 C.3 1 noname 0.0843 32 C21 6.9266 1.9554 2.3339 C.3 1 noname 0.0713 33 C22 8.6039 0.3916 2.0927 C.3 1 noname 0.0713 34 C23 4.9686 -6.8132 4.6721 C.3 1 noname -0.0519 35 C24 2.6690 -3.5609 7.5972 C.3 1 noname -0.0342 36 C25 4.6039 -4.3504 6.1510 C.3 1 noname -0.0342 37 O5 8.1843 1.5184 2.8989 O.3 1 noname -0.3721 38 C26 7.2742 1.9842 0.8290 C.3 1 noname -0.0229 39 C27 8.3651 0.9063 0.6593 C.3 1 noname -0.0229 40 H1 6.3465 -4.0994 0.2721 H 1 noname 0.0660 41 H2 4.6141 -6.9544 -3.0440 H 1 noname 0.1386 42 H3 2.1137 -6.5490 -0.5550 H 1 noname 0.0640 43 H4 2.2677 -4.9392 1.3253 H 1 noname 0.0630 44 H5 2.6011 -7.6635 -0.2751 H 1 noname 0.1327 45 H6 2.2977 -10.3258 -1.0203 H 1 noname 0.0490 46 H7 -0.0189 -8.5255 -1.8812 H 1 noname 0.0579 47 H8 1.1393 -9.5143 -2.9971 H 1 noname 0.0579 48 H9 0.7560 -10.4572 0.7621 H 1 noname 0.0247 49 H10 1.5524 -8.9159 1.1598 H 1 noname 0.0247 50 H11 -0.0207 -8.9159 0.3269 H 1 noname 0.0247 51 H12 -0.4109 -10.7231 -1.0306 H 1 noname 0.2100 52 H13 5.0348 0.9512 1.9740 H 1 noname 0.0462 53 H14 5.5607 1.0871 3.7821 H 1 noname 0.0462 54 H15 8.0564 -1.2385 3.4050 H 1 noname 0.0462 55 H16 7.6689 -1.4888 1.5743 H 1 noname 0.0462 56 H17 1.3373 -4.6694 5.3364 H 1 noname 0.0465 57 H18 2.3390 -5.8746 6.3892 H 1 noname 0.0465 58 H19 3.0250 -7.5070 5.2288 H 1 noname 0.0433 59 H20 3.3498 -7.3338 3.3771 H 1 noname 0.0433 60 H21 6.5976 2.9302 2.6939 H 1 noname 0.0616 61 H22 9.6449 0.1217 2.2705 H 1 noname 0.0616 62 H23 5.1392 -6.7960 5.7485 H 1 noname 0.0243 63 H24 5.5061 -7.6534 4.2325 H 1 noname 0.0243 64 H25 5.3270 -5.8824 4.2325 H 1 noname 0.0243 65 H26 2.4833 -4.4783 8.1558 H 1 noname 0.0260 66 H27 3.4390 -2.9776 8.1021 H 1 noname 0.0260 67 H28 1.7499 -2.9776 7.5407 H 1 noname 0.0260 68 H29 4.9729 -4.4612 7.1706 H 1 noname 0.0260 69 H30 4.6854 -5.3041 5.6295 H 1 noname 0.0260 70 H31 5.1971 -3.5993 5.6295 H 1 noname 0.0260 71 H32 6.3934 1.6559 0.2771 H 1 noname 0.0294 72 H33 7.7256 2.9518 0.6095 H 1 noname 0.0294 73 H34 9.2768 1.4007 0.3240 H 1 noname 0.0294 74 H35 7.9420 0.0890 0.0753 H 1 noname 0.0294 @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 15 12 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 1 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 22 27 1 29 22 28 1 30 24 29 1 31 24 30 1 32 25 31 1 33 27 32 1 34 28 33 1 35 29 31 1 36 30 34 1 37 31 35 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 33 37 1 43 38 39 1 44 4 40 1 45 5 41 1 46 6 42 1 47 9 43 1 48 12 44 1 49 15 45 1 50 19 46 1 51 19 47 1 52 20 48 1 53 20 49 1 54 20 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 32 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 36 70 1 75 38 71 1 76 38 72 1 77 39 73 1 78 39 74 1 @SUBSTRUCTURE 1 noname 1