@MOLECULE 178385 71 75 1 SMALL USER_CHARGES @ATOM 1 F1 6.0154 -1.7642 -1.1294 F 1 noname -0.1579 2 C1 4.7763 -1.8312 -1.5205 C.2 1 noname 0.0543 3 C2 4.3758 -2.8007 -2.5192 C.2 1 noname 0.0417 4 C3 3.8104 -0.9613 -0.9766 C.2 1 noname 0.0296 5 N1 5.2095 -3.7663 -2.9921 N.3 1 noname -0.1096 6 C4 3.0483 -2.8556 -3.0477 C.2 1 noname -0.0110 7 C5 2.4610 -1.0529 -1.4635 C.2 1 noname -0.0137 8 C6 6.2622 -4.2448 -2.1915 C.2 1 noname 0.1365 9 C7 2.0931 -1.9548 -2.5211 C.2 1 noname -0.0241 10 C8 1.4748 -0.1974 -0.8681 C.2 1 noname 0.0740 11 O1 6.4634 -3.7625 -1.0559 O.2 1 noname -0.2510 12 N2 7.0735 -5.2578 -2.6775 N.3 1 noname -0.0556 13 N3 1.9283 1.0091 -0.4884 N.2 1 noname -0.2345 14 C9 0.0895 -0.4442 -0.6379 C.2 1 noname 0.0432 15 C10 8.2457 -5.4440 -2.0549 C.2 1 noname 0.1627 16 C11 1.1872 1.9952 0.0601 C.2 1 noname 0.1043 17 C12 -0.5755 -1.7105 -0.9982 C.2 1 noname 0.0385 18 C13 -0.6809 0.5451 0.0479 C.2 1 noname 0.1077 19 O2 9.0258 -6.4646 -2.4243 O.3 1 noname -0.2916 20 N4 8.8403 -4.6726 -1.1152 N.2 1 noname -0.1039 21 N5 -0.1147 1.7441 0.3404 N.2 1 noname -0.2057 22 N6 1.8702 3.1108 0.4415 N.3 1 noname -0.0512 23 O3 -0.8488 -2.0764 -2.1617 O.2 1 noname -0.2883 24 N7 -0.8678 -2.4778 0.2259 N.3 1 noname -0.0608 25 O4 -1.9929 0.3738 0.4414 O.3 1 noname -0.2253 26 C14 10.2029 -6.1697 -1.8444 C.2 1 noname 0.1366 27 N8 10.0596 -5.0829 -1.0625 N.2 1 noname -0.1284 28 C15 1.8583 3.5859 1.8390 C.3 1 noname 0.0380 29 C16 2.7344 3.7007 -0.5734 C.3 1 noname 0.0299 30 C17 -2.1320 -2.0654 0.8764 C.3 1 noname 0.0353 31 C18 -0.0314 -3.4975 0.7247 C.3 1 noname 0.0034 32 C19 -2.1352 -0.6309 1.4682 C.3 1 noname 0.0843 33 C20 11.4450 -6.9134 -2.0336 C.3 1 noname 0.0900 34 C21 3.2177 4.2674 2.2243 C.3 1 noname 0.0625 35 C22 1.6010 2.5357 2.9507 C.3 1 noname -0.0468 36 C23 4.1865 3.5880 -0.0315 C.3 1 noname 0.0600 37 C24 0.9918 -2.8922 1.6879 C.3 1 noname -0.0519 38 C25 -3.4398 -0.3975 2.2327 C.3 1 noname -0.0342 39 C26 -0.9077 -0.5194 2.3747 C.3 1 noname -0.0342 40 O5 4.3540 3.8632 1.3948 O.3 1 noname -0.3783 41 H1 4.0965 -0.2439 -0.2075 H 1 noname 0.0660 42 H2 5.0494 -4.1226 -3.9236 H 1 noname 0.1386 43 H3 2.7726 -3.5635 -3.8293 H 1 noname 0.0640 44 H4 1.0815 -1.9556 -2.9270 H 1 noname 0.0630 45 H5 6.8184 -5.8420 -3.4609 H 1 noname 0.1422 46 H6 0.9916 4.2424 1.7616 H 1 noname 0.0493 47 H7 2.6462 3.0693 -1.4575 H 1 noname 0.0459 48 H8 2.4679 4.7562 -0.6288 H 1 noname 0.0459 49 H9 -2.8682 -2.0693 0.0726 H 1 noname 0.0465 50 H10 -2.2420 -2.7473 1.7196 H 1 noname 0.0465 51 H11 -0.6872 -4.1554 1.2950 H 1 noname 0.0433 52 H12 0.5047 -3.8813 -0.1432 H 1 noname 0.0433 53 H13 11.8683 -7.1669 -1.0617 H 1 noname 0.0318 54 H14 11.2397 -7.8278 -2.5902 H 1 noname 0.0318 55 H15 12.1542 -6.3007 -2.5902 H 1 noname 0.0318 56 H16 3.1068 5.3340 2.0293 H 1 noname 0.0582 57 H17 3.4766 3.9203 3.2246 H 1 noname 0.0582 58 H18 1.6976 1.5335 2.5331 H 1 noname 0.0247 59 H19 2.3293 2.6677 3.7508 H 1 noname 0.0247 60 H20 0.5952 2.6677 3.3495 H 1 noname 0.0247 61 H21 4.4792 2.5435 -0.1384 H 1 noname 0.0580 62 H22 4.7650 4.3693 -0.5243 H 1 noname 0.0580 63 H23 0.6779 -3.0779 2.7151 H 1 noname 0.0243 64 H24 1.9663 -3.3497 1.5174 H 1 noname 0.0243 65 H25 1.0600 -1.8178 1.5174 H 1 noname 0.0243 66 H26 -3.2441 -0.4325 3.3045 H 1 noname 0.0260 67 H27 -3.8456 0.5792 1.9692 H 1 noname 0.0260 68 H28 -4.1590 -1.1730 1.9692 H 1 noname 0.0260 69 H29 -1.2226 -0.5480 3.4179 H 1 noname 0.0260 70 H30 -0.2325 -1.3518 2.1761 H 1 noname 0.0260 71 H31 -0.3935 0.4209 2.1761 H 1 noname 0.0260 @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 1 20 15 20 2 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 1 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 1 35 26 27 2 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 34 40 1 44 36 40 1 45 4 41 1 46 5 42 1 47 6 43 1 48 9 44 1 49 12 45 1 50 28 46 1 51 29 47 1 52 29 48 1 53 30 49 1 54 30 50 1 55 31 51 1 56 31 52 1 57 33 53 1 58 33 54 1 59 33 55 1 60 34 56 1 61 34 57 1 62 35 58 1 63 35 59 1 64 35 60 1 65 36 61 1 66 36 62 1 67 37 63 1 68 37 64 1 69 37 65 1 70 38 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 39 71 1 @SUBSTRUCTURE 1 noname 1