@MOLECULE 245497 69 74 1 SMALL USER_CHARGES @ATOM 1 F1 0.8546 4.7759 -0.0857 F 1 noname -0.1601 2 C1 -0.3022 4.2863 0.2530 C.2 1 noname 0.0513 3 C2 -0.9580 4.8325 1.4119 C.2 1 noname 0.0217 4 C3 -0.8470 3.2429 -0.5417 C.2 1 noname 0.0438 5 C4 -0.3927 5.9121 2.2131 C.2 1 noname -0.0181 6 C5 -2.2241 4.2817 1.7655 C.2 1 noname 0.0024 7 C6 -2.1114 2.7269 -0.1418 C.2 1 noname 0.0379 8 C7 0.4085 6.9314 1.6006 C.2 1 noname 0.0231 9 C8 -0.6343 6.0091 3.6310 C.2 1 noname -0.0131 10 C9 -2.8057 3.2339 1.0137 C.2 1 noname 0.0151 11 N1 -2.6756 1.7309 -0.8849 N.2 1 noname -0.2398 12 N2 0.9227 7.9189 2.3904 N.2 1 noname -0.2215 13 C10 -0.1193 7.0430 4.4393 C.2 1 noname 0.0092 14 C11 -4.0633 2.6286 1.3072 C.2 1 noname 0.0299 15 C12 -3.8809 1.1428 -0.6253 C.2 1 noname 0.0274 16 C13 0.7020 7.9842 3.7496 C.2 1 noname 0.0633 17 N3 -4.9562 2.8125 2.2930 N.3 1 noname -0.1035 18 C14 -4.5753 1.6145 0.5043 C.2 1 noname 0.0324 19 O1 1.2701 9.0089 4.4356 O.3 1 noname -0.2416 20 C15 -5.9943 1.9476 2.0938 C.2 1 noname 0.1307 21 C16 -4.7473 3.7021 3.4003 C.3 1 noname 0.0470 22 N4 -5.7570 1.2154 0.9949 N.3 1 noname -0.1058 23 C17 2.5712 8.5952 4.8735 C.3 1 noname 0.0563 24 O2 -7.0065 1.8530 2.8210 O.2 1 noname -0.2509 25 C18 -5.9765 4.5118 3.9379 C.3 1 noname 0.0632 26 C19 -3.9624 2.9268 4.5138 C.3 1 noname -0.0322 27 C20 -6.5929 0.2150 0.4577 C.3 1 noname 0.0008 28 C21 3.1903 9.7698 5.6057 C.3 1 noname -0.0161 29 O3 -5.9456 4.6317 5.3851 O.3 1 noname -0.3796 30 C22 -4.8999 2.2653 5.5503 C.3 1 noname -0.0280 31 C23 4.5375 9.3357 6.2052 C.3 1 noname 0.0004 32 C24 -5.8679 3.3602 6.1095 C.3 1 noname 0.0468 33 N5 5.2063 10.4328 6.8992 N.3 1 noname -0.3031 34 C25 6.5117 10.0056 7.3561 C.3 1 noname -0.0017 35 C26 4.5921 10.8493 8.1676 C.3 1 noname -0.0017 36 C27 6.9350 11.1756 8.2226 C.3 1 noname -0.0392 37 C28 5.6527 11.6854 8.8633 C.3 1 noname -0.0392 38 H1 -0.3209 2.8572 -1.4149 H 1 noname 0.0676 39 H2 -2.7601 4.6709 2.6312 H 1 noname 0.0637 40 H3 0.6270 6.9556 0.5330 H 1 noname 0.0846 41 H4 -1.2453 5.2526 4.1234 H 1 noname 0.0631 42 H5 -0.3371 7.1089 5.5052 H 1 noname 0.0667 43 H6 -4.2616 0.3533 -1.2733 H 1 noname 0.0857 44 H7 -4.1569 4.4751 2.9085 H 1 noname 0.0500 45 H8 2.4119 7.7919 5.5927 H 1 noname 0.0573 46 H9 3.1545 8.4113 3.9712 H 1 noname 0.0573 47 H10 -5.8865 5.5337 3.5695 H 1 noname 0.0583 48 H11 -6.8743 3.9322 3.7232 H 1 noname 0.0583 49 H12 -3.4474 2.1074 4.0125 H 1 noname 0.0284 50 H13 -3.3910 3.6746 5.0637 H 1 noname 0.0284 51 H14 -7.0593 -0.3433 1.2694 H 1 noname 0.0404 52 H15 -7.3657 0.6781 -0.1558 H 1 noname 0.0404 53 H16 -5.9998 -0.4632 -0.1558 H 1 noname 0.0404 54 H17 3.4044 10.5286 4.8531 H 1 noname 0.0303 55 H18 2.5282 10.0012 6.4400 H 1 noname 0.0303 56 H19 -5.5094 1.5425 5.0080 H 1 noname 0.0290 57 H20 -4.2721 1.9364 6.3784 H 1 noname 0.0290 58 H21 4.3229 8.5960 6.9765 H 1 noname 0.0431 59 H22 5.1929 9.0803 5.3725 H 1 noname 0.0431 60 H23 -5.4778 3.6450 7.0867 H 1 noname 0.0566 61 H24 -6.8752 2.9531 6.0223 H 1 noname 0.0566 62 H25 6.3713 9.1281 7.9873 H 1 noname 0.0430 63 H26 7.1663 9.9521 6.4862 H 1 noname 0.0430 64 H27 3.7529 11.4997 7.9209 H 1 noname 0.0430 65 H28 4.4277 9.9476 8.7574 H 1 noname 0.0430 66 H29 7.5700 10.7845 9.0175 H 1 noname 0.0280 67 H30 7.3087 11.9574 7.5614 H 1 noname 0.0280 68 H31 5.5139 12.7262 8.5709 H 1 noname 0.0280 69 H32 5.6651 11.4128 9.9186 H 1 noname 0.0280 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 7 10 1 12 8 12 1 13 9 13 2 14 10 14 2 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 18 2 21 16 19 1 22 17 20 1 23 21 17 1 24 18 22 1 25 19 23 1 26 20 24 2 27 20 22 1 28 21 25 1 29 21 26 1 30 22 27 1 31 23 28 1 32 25 29 1 33 26 30 1 34 28 31 1 35 29 32 1 36 30 32 1 37 31 33 1 38 33 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 37 1 43 4 38 1 44 6 39 1 45 8 40 1 46 9 41 1 47 13 42 1 48 15 43 1 49 21 44 1 50 23 45 1 51 23 46 1 52 25 47 1 53 25 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 27 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 32 61 1 67 34 62 1 68 34 63 1 69 35 64 1 70 35 65 1 71 36 66 1 72 36 67 1 73 37 68 1 74 37 69 1 @SUBSTRUCTURE 1 noname 1