@MOLECULE 245519 72 77 1 SMALL USER_CHARGES @ATOM 1 F1 -2.7991 5.4812 2.4086 F 1 noname -0.1601 2 C1 -3.5086 4.4207 2.6629 C.2 1 noname 0.0513 3 C2 -3.7460 4.0651 4.0417 C.2 1 noname 0.0217 4 C3 -4.0125 3.6681 1.5745 C.2 1 noname 0.0438 5 C4 -3.2387 4.8575 5.1485 C.2 1 noname -0.0181 6 C5 -4.5188 2.8921 4.3125 C.2 1 noname 0.0024 7 C6 -4.7749 2.5111 1.9001 C.2 1 noname 0.0379 8 C7 -3.1021 6.2789 5.0397 C.2 1 noname 0.0231 9 C8 -2.8754 4.2493 6.4059 C.2 1 noname -0.0131 10 C9 -5.0271 2.0988 3.2641 C.2 1 noname 0.0151 11 N1 -5.2872 1.7745 0.8723 N.2 1 noname -0.2398 12 N2 -2.6225 6.9768 6.1066 N.2 1 noname -0.2215 13 C10 -2.4013 4.9626 7.5201 C.2 1 noname 0.0092 14 C11 -5.7804 0.9070 3.4513 C.2 1 noname 0.0299 15 C12 -6.0425 0.6445 1.0172 C.2 1 noname 0.0274 16 C13 -2.2696 6.3602 7.2829 C.2 1 noname 0.0633 17 N3 -6.1574 0.1854 4.5451 N.3 1 noname -0.1035 18 C14 -6.2807 0.2215 2.3379 C.2 1 noname 0.0324 19 O1 -1.7649 7.1382 8.2560 O.3 1 noname -0.2416 20 C15 -6.8785 -0.8657 4.0905 C.2 1 noname 0.1307 21 C16 -5.8164 0.4774 5.9214 C.3 1 noname 0.0470 22 N4 -6.9637 -0.8532 2.7477 N.3 1 noname -0.1058 23 C17 -0.3563 7.2421 8.0283 C.3 1 noname 0.0563 24 O2 -7.3980 -1.7353 4.8229 O.2 1 noname -0.2509 25 C18 -4.4497 -0.1305 6.3731 C.3 1 noname 0.0632 26 C19 -6.8771 0.2174 7.0452 C.3 1 noname -0.0322 27 C20 -7.6384 -1.7869 1.9346 C.3 1 noname 0.0008 28 C21 0.1471 7.8271 9.3287 C.3 1 noname -0.0161 29 O3 -4.0583 0.4110 7.6669 O.3 1 noname -0.3796 30 C22 -6.4077 0.6917 8.4468 C.3 1 noname -0.0280 31 C23 1.6436 8.0977 9.2055 C.3 1 noname 0.0004 32 C24 -4.9905 0.1194 8.7412 C.3 1 noname 0.0468 33 N5 2.0974 9.0979 10.2086 N.3 1 noname -0.3031 34 C25 3.5809 9.0008 10.3821 C.3 1 noname -0.0018 35 C26 1.5070 10.4643 9.9800 C.3 1 noname -0.0018 36 C27 4.3519 10.3316 10.6487 C.3 1 noname -0.0403 37 C28 2.4083 11.4706 9.2185 C.3 1 noname -0.0403 38 C29 3.8180 11.5477 9.8527 C.3 1 noname -0.0509 39 H1 -3.8239 3.9634 0.5423 H 1 noname 0.0676 40 H2 -4.7251 2.5962 5.3411 H 1 noname 0.0637 41 H3 -3.3650 6.8333 4.1388 H 1 noname 0.0846 42 H4 -2.9660 3.1694 6.5229 H 1 noname 0.0631 43 H5 -2.1609 4.4824 8.4687 H 1 noname 0.0667 44 H6 -6.4270 0.1190 0.1431 H 1 noname 0.0857 45 H7 -5.7839 1.5512 5.7370 H 1 noname 0.0500 46 H8 0.0318 6.2293 7.9207 H 1 noname 0.0573 47 H9 -0.2083 7.9701 7.2306 H 1 noname 0.0573 48 H10 -4.5981 -1.1974 6.5400 H 1 noname 0.0583 49 H11 -3.6857 0.2107 5.6745 H 1 noname 0.0583 50 H12 -7.7405 0.8344 6.7964 H 1 noname 0.0284 51 H13 -6.9834 -0.8649 7.1178 H 1 noname 0.0284 52 H14 -8.1593 -2.5078 2.5646 H 1 noname 0.0404 53 H15 -8.3600 -1.2660 1.3053 H 1 noname 0.0404 54 H16 -6.9173 -2.3086 1.3053 H 1 noname 0.0404 55 H17 -0.3432 8.7932 9.4486 H 1 noname 0.0303 56 H18 0.0237 7.0553 10.0884 H 1 noname 0.0303 57 H19 -6.3053 1.7756 8.3932 H 1 noname 0.0290 58 H20 -7.0859 0.2436 9.1730 H 1 noname 0.0290 59 H21 2.1542 7.1684 9.4580 H 1 noname 0.0431 60 H22 1.8017 8.5590 8.2307 H 1 noname 0.0431 61 H23 -5.0719 -0.9674 8.7568 H 1 noname 0.0566 62 H24 -4.5961 0.6489 9.6085 H 1 noname 0.0566 63 H25 3.7073 8.3953 11.2796 H 1 noname 0.0430 64 H26 3.9403 8.6326 9.4212 H 1 noname 0.0430 65 H27 0.6426 10.2907 9.3391 H 1 noname 0.0430 66 H28 1.3704 10.8794 10.9786 H 1 noname 0.0430 67 H29 4.1806 10.5706 11.6983 H 1 noname 0.0279 68 H30 5.3663 10.1666 10.2859 H 1 noname 0.0279 69 H31 2.5441 11.0661 8.2155 H 1 noname 0.0279 70 H32 1.9564 12.4533 9.3532 H 1 noname 0.0279 71 H33 3.7468 12.3496 10.5875 H 1 noname 0.0267 72 H34 4.4971 11.6435 9.0055 H 1 noname 0.0267 @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 38 1 43 37 38 1 44 4 39 1 45 6 40 1 46 8 41 1 47 9 42 1 48 13 43 1 49 15 44 1 50 21 45 1 51 23 46 1 52 23 47 1 53 25 48 1 54 25 49 1 55 26 50 1 56 26 51 1 57 27 52 1 58 27 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 34 63 1 69 34 64 1 70 35 65 1 71 35 66 1 72 36 67 1 73 36 68 1 74 37 69 1 75 37 70 1 76 38 71 1 77 38 72 1 @SUBSTRUCTURE 1 noname 1