@MOLECULE 50315735 66 71 1 SMALL USER_CHARGES @ATOM 1 F1 5.7510 5.6702 -0.7745 F 1 noname -0.1655 2 C1 5.4885 4.4611 -1.1767 C.2 1 noname 0.0231 3 C2 6.4886 3.4958 -1.1755 C.2 1 noname -0.0062 4 C3 4.2079 4.1347 -1.6076 C.2 1 noname -0.0062 5 C4 6.2081 2.2039 -1.6052 C.2 1 noname -0.0367 6 C5 3.9274 2.8428 -2.0373 C.2 1 noname -0.0367 7 C6 4.9275 1.8775 -2.0361 C.2 1 noname -0.0512 8 C7 4.6329 0.5206 -2.4874 C.3 1 noname 0.0234 9 N1 3.5847 -0.0557 -1.6469 N.3 1 noname -0.2989 10 C8 2.3482 0.7827 -1.7460 C.3 1 noname -0.0009 11 C9 3.5081 -1.5360 -1.8868 C.3 1 noname -0.0009 12 C10 1.0800 0.0673 -1.2018 C.3 1 noname -0.0333 13 C11 2.1391 -2.0784 -2.4021 C.3 1 noname -0.0333 14 C12 0.8873 -1.3874 -1.7504 C.3 1 noname 0.0340 15 C13 0.3311 -2.2548 -0.6959 C.2 1 noname 0.0028 16 C14 0.9962 -2.6840 0.4420 C.2 1 noname 0.0394 17 C15 -0.9346 -2.8547 -0.6781 C.2 1 noname -0.1089 18 N2 2.2332 -2.3961 0.9394 N.2 1 noname -0.2480 19 C16 0.1501 -3.5845 1.0660 C.2 1 noname 0.0001 20 N3 -1.0248 -3.6578 0.4054 N.3 1 noname -0.0583 21 C17 2.7056 -3.0368 2.0629 C.2 1 noname 0.0371 22 C18 0.6274 -4.2233 2.2327 C.2 1 noname 0.0350 23 N4 1.8878 -3.9371 2.6473 N.2 1 noname -0.2387 24 C19 3.9919 -2.7984 2.6529 C.2 1 noname -0.0103 25 N5 -0.0821 -5.0329 3.0509 N.3 1 noname -0.0885 26 C20 4.3824 -3.4894 3.8755 C.2 1 noname 0.0039 27 C21 4.9064 -1.8859 2.0278 C.2 1 noname -0.0357 28 C22 -0.1762 -6.4628 2.7930 C.3 1 noname 0.0282 29 C23 -0.5775 -4.4410 4.2827 C.3 1 noname 0.0282 30 C24 5.6678 -3.2706 4.4516 C.2 1 noname 0.0102 31 C25 6.2004 -1.6554 2.5937 C.2 1 noname -0.0402 32 C26 -0.0255 -7.3180 4.1008 C.3 1 noname 0.0599 33 C27 0.1446 -5.1198 5.4835 C.3 1 noname 0.0599 34 O1 6.0401 -3.9075 5.5822 O.3 1 noname -0.2851 35 C28 6.5531 -2.3547 3.7952 C.2 1 noname -0.0180 36 O2 0.4270 -6.5533 5.2868 O.3 1 noname -0.3786 37 H1 7.4928 3.7518 -0.8376 H 1 noname 0.0653 38 H2 3.4237 4.8917 -1.6086 H 1 noname 0.0653 39 H3 6.9923 1.4469 -1.6042 H 1 noname 0.0627 40 H4 2.9233 2.5868 -2.3752 H 1 noname 0.0627 41 H5 4.2194 0.6065 -3.4923 H 1 noname 0.0481 42 H6 5.5334 -0.0696 -2.3172 H 1 noname 0.0481 43 H7 2.5285 1.6383 -1.0953 H 1 noname 0.0430 44 H8 2.1886 0.9339 -2.8136 H 1 noname 0.0430 45 H9 4.2268 -1.7217 -2.6850 H 1 noname 0.0430 46 H10 3.6589 -1.9811 -0.9033 H 1 noname 0.0430 47 H11 1.2376 -0.0354 -0.1282 H 1 noname 0.0286 48 H12 0.2336 0.6435 -1.5758 H 1 noname 0.0286 49 H13 2.1027 -1.8246 -3.4615 H 1 noname 0.0286 50 H14 2.1005 -3.1221 -2.0900 H 1 noname 0.0286 51 H15 0.1457 -1.3007 -2.5445 H 1 noname 0.0354 52 H16 -1.7356 -2.7161 -1.4043 H 1 noname 0.0792 53 H17 -1.8253 -4.2125 0.6731 H 1 noname 0.1523 54 H18 3.7005 -4.1826 4.3681 H 1 noname 0.0657 55 H19 4.6158 -1.3638 1.1161 H 1 noname 0.0630 56 H20 -1.1893 -6.6110 2.4191 H 1 noname 0.0459 57 H21 0.6785 -6.6862 2.1545 H 1 noname 0.0459 58 H22 -0.2740 -3.3946 4.2522 H 1 noname 0.0459 59 H23 -1.6350 -4.7005 4.3324 H 1 noname 0.0459 60 H24 6.8995 -0.9649 2.1218 H 1 noname 0.0623 61 H25 -1.0233 -7.6682 4.3650 H 1 noname 0.0580 62 H26 0.7734 -8.0364 3.9170 H 1 noname 0.0580 63 H27 1.1263 -4.6533 5.5653 H 1 noname 0.0580 64 H28 -0.5463 -5.0871 6.3259 H 1 noname 0.0580 65 H29 5.9948 -4.8565 5.4447 H 1 noname 0.2181 66 H30 7.5382 -2.1823 4.2288 H 1 noname 0.0650 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 17 2 19 16 18 2 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 19 20 1 25 21 23 2 26 21 24 1 27 22 25 1 28 22 23 1 29 24 26 2 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 1 34 27 31 2 35 28 32 1 36 29 33 1 37 30 34 1 38 30 35 2 39 31 35 1 40 32 36 1 41 33 36 1 42 3 37 1 43 4 38 1 44 5 39 1 45 6 40 1 46 8 41 1 47 8 42 1 48 10 43 1 49 10 44 1 50 11 45 1 51 11 46 1 52 12 47 1 53 12 48 1 54 13 49 1 55 13 50 1 56 14 51 1 57 17 52 1 58 20 53 1 59 26 54 1 60 27 55 1 61 28 56 1 62 28 57 1 63 29 58 1 64 29 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1