@MOLECULE 172251 65 68 1 SMALL USER_CHARGES @ATOM 1 F1 7.8113 -1.2100 1.5317 F 1 noname -0.1573 2 C1 7.0723 -1.6174 2.5218 C.2 1 noname 0.0627 3 C2 5.7012 -1.9530 2.2623 C.2 1 noname 0.0421 4 C3 7.6530 -1.7102 3.8032 C.2 1 noname 0.0096 5 C4 5.0909 -1.8983 0.9331 C.2 1 noname 0.0303 6 C5 4.8813 -2.4072 3.3304 C.2 1 noname 0.0119 7 C6 6.7744 -2.1793 4.8164 C.2 1 noname -0.0144 8 O1 4.2448 -2.7078 0.4957 O.2 1 noname -0.2917 9 N1 5.6142 -0.7674 0.2039 N.3 1 noname -0.0671 10 C7 5.3960 -2.5491 4.6735 C.2 1 noname -0.0286 11 C8 5.0532 -0.6435 -1.1401 C.3 1 noname 0.0087 12 C9 6.5682 0.1255 0.7337 C.3 1 noname -0.0054 13 C10 4.5802 -3.0398 5.8148 C.2 1 noname -0.0060 14 C11 5.8601 0.4986 -1.7658 C.3 1 noname -0.0257 15 C12 5.0898 -3.1923 7.1771 C.2 1 noname 0.0107 16 C13 3.2017 -3.3932 5.5894 C.2 1 noname -0.0233 17 C14 5.2273 0.9155 -3.1365 C.3 1 noname -0.0363 18 C15 7.3787 0.0651 -1.7426 C.3 1 noname -0.0363 19 C16 6.3035 -2.9198 7.5520 C.1 1 noname -0.0200 20 C17 4.2655 -3.6640 8.2355 C.2 1 noname 0.0199 21 C18 2.4100 -3.8611 6.6702 C.2 1 noname -0.0099 22 C19 6.3583 1.3621 -4.1089 C.3 1 noname -0.0018 23 C20 7.7679 -0.5582 -3.0999 C.3 1 noname -0.0018 24 C21 7.4401 -2.6279 7.7580 C.1 1 noname -0.0287 25 N2 2.9717 -3.9699 7.9142 N.2 1 noname -0.2620 26 C22 4.7743 -3.8143 9.5957 C.3 1 noname 0.0381 27 N3 7.4751 0.3578 -4.2508 N.3 1 noname -0.3062 28 C23 8.6820 -2.2860 7.8884 C.2 1 noname -0.0258 29 C24 7.2681 -0.4332 -5.4628 C.3 1 noname -0.0133 30 C25 9.0421 -0.9120 8.0018 C.2 1 noname 0.0129 31 C26 9.6891 -3.2938 7.9482 C.2 1 noname -0.0244 32 N4 10.3721 -0.6282 8.2188 N.2 1 noname -0.2633 33 C27 11.0577 -2.9730 8.1726 C.2 1 noname -0.0315 34 C28 11.3604 -1.5887 8.3178 C.2 1 noname 0.0172 35 N5 12.6244 -1.2118 8.5543 N.3 1 noname -0.1209 36 H1 8.6921 -1.4422 3.9941 H 1 noname 0.0653 37 H2 3.8407 -2.6507 3.1160 H 1 noname 0.0638 38 H3 7.2056 -2.2648 5.8138 H 1 noname 0.0630 39 H4 5.2826 -1.5662 -1.6731 H 1 noname 0.0438 40 H5 4.0179 -0.3206 -1.0303 H 1 noname 0.0438 41 H6 6.5322 0.0918 1.8225 H 1 noname 0.0399 42 H7 7.5632 -0.1622 0.3940 H 1 noname 0.0399 43 H8 6.3468 1.1373 0.3940 H 1 noname 0.0399 44 H9 5.7972 1.4222 -1.1904 H 1 noname 0.0317 45 H10 2.7563 -3.3063 4.5984 H 1 noname 0.0645 46 H11 4.7806 0.0188 -3.5658 H 1 noname 0.0283 47 H12 4.6110 1.7945 -2.9474 H 1 noname 0.0283 48 H13 7.9700 0.9754 -1.6435 H 1 noname 0.0283 49 H14 7.4736 -0.7297 -1.0028 H 1 noname 0.0283 50 H15 1.3636 -4.1388 6.5440 H 1 noname 0.0839 51 H16 5.9057 1.4283 -5.0983 H 1 noname 0.0430 52 H17 6.8201 2.2420 -3.6609 H 1 noname 0.0430 53 H18 8.8510 -0.6804 -3.0896 H 1 noname 0.0430 54 H19 7.1230 -1.4253 -3.2430 H 1 noname 0.0430 55 H20 4.8639 -4.8738 9.8352 H 1 noname 0.0296 56 H21 5.7530 -3.3405 9.6719 H 1 noname 0.0296 57 H22 4.0859 -3.3405 10.2955 H 1 noname 0.0296 58 H23 7.3103 -1.4940 -5.2159 H 1 noname 0.0394 59 H24 6.2926 -0.1976 -5.8882 H 1 noname 0.0394 60 H25 8.0472 -0.1976 -6.1878 H 1 noname 0.0394 61 H26 8.3194 -0.0997 7.9245 H 1 noname 0.0853 62 H27 9.4050 -4.3381 7.8188 H 1 noname 0.0637 63 H28 11.8282 -3.7418 8.2298 H 1 noname 0.0656 64 H29 13.3507 -1.9079 8.6435 H 1 noname 0.1257 65 H30 12.8508 -0.2315 8.6435 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 20 1 21 16 21 2 22 17 22 1 23 18 23 1 24 19 24 3 25 20 25 2 26 20 26 1 27 21 25 1 28 22 27 1 29 23 27 1 30 24 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 7 38 1 42 11 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 12 43 1 47 14 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 23 53 1 57 23 54 1 58 26 55 1 59 26 56 1 60 26 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 33 63 1 67 35 64 1 68 35 65 1 @SUBSTRUCTURE 1 noname 1