@MOLECULE 178289 86 92 1 SMALL USER_CHARGES @ATOM 1 F1 6.3816 4.4787 4.9916 F 1 noname -0.1579 2 C1 7.4923 4.0216 4.4915 C.2 1 noname 0.0542 3 C2 8.6321 3.7673 5.3384 C.2 1 noname 0.0417 4 C3 7.6084 3.7632 3.1058 C.2 1 noname 0.0296 5 N1 8.6460 4.0884 6.6602 N.3 1 noname -0.1113 6 C4 9.8448 3.1928 4.8492 C.2 1 noname -0.0111 7 C5 8.8393 3.2433 2.5810 C.2 1 noname -0.0137 8 C6 8.1079 5.3129 7.1171 C.2 1 noname 0.1223 9 C7 9.9403 2.9235 3.4562 C.2 1 noname -0.0241 10 C8 8.9286 3.0509 1.1540 C.2 1 noname 0.0740 11 O1 7.9741 6.2875 6.3459 O.2 1 noname -0.2541 12 N2 7.7275 5.3982 8.4708 N.3 1 noname -0.1242 13 N3 7.7989 2.6068 0.5193 N.2 1 noname -0.2341 14 C9 10.0733 3.2891 0.3325 C.2 1 noname 0.0434 15 C10 6.8444 6.3129 8.9328 C.2 1 noname -0.0214 16 C11 7.7103 2.3444 -0.8044 C.2 1 noname 0.1044 17 C12 11.3484 3.8634 0.8460 C.2 1 noname 0.0378 18 C13 9.9816 2.9820 -1.0557 C.2 1 noname 0.1078 19 C14 6.9763 6.5563 10.3277 C.2 1 noname 0.0192 20 C15 5.8696 7.0107 8.1473 C.2 1 noname -0.0181 21 N4 8.8145 2.5184 -1.5689 N.2 1 noname -0.2053 22 N5 6.5311 1.9395 -1.3513 N.3 1 noname -0.0489 23 O2 12.0420 3.3218 1.7338 O.2 1 noname -0.2885 24 N6 11.7068 5.1403 0.1953 N.3 1 noname -0.0628 25 O3 11.0277 3.0799 -1.9463 O.3 1 noname -0.2253 26 N7 6.1180 7.4675 10.8565 N.2 1 noname -0.2572 27 C16 4.9836 7.9525 8.7199 C.2 1 noname -0.0255 28 C17 5.3595 2.7614 -1.3970 C.3 1 noname 0.0412 29 C18 6.3355 0.7387 -2.1071 C.3 1 noname 0.0412 30 C19 12.3903 4.9515 -1.1019 C.3 1 noname 0.0351 31 C20 11.4266 6.4050 0.7522 C.3 1 noname -0.0053 32 C21 11.4564 4.4286 -2.2191 C.3 1 noname 0.0843 33 C22 5.1559 8.1315 10.1198 C.2 1 noname 0.0253 34 C23 4.2384 2.0322 -0.5655 C.3 1 noname 0.0628 35 C24 5.1124 2.7096 -2.9250 C.3 1 noname -0.0332 36 C25 5.2827 -0.1377 -1.3245 C.3 1 noname 0.0628 37 C26 5.7507 1.3674 -3.3936 C.3 1 noname -0.0332 38 C27 12.1928 4.4683 -3.5596 C.3 1 noname -0.0342 39 C28 10.2064 5.3110 -2.2148 C.3 1 noname -0.0342 40 N8 4.2809 8.8933 10.8407 N.3 1 noname -0.0951 41 O4 4.0710 0.6425 -1.0199 O.3 1 noname -0.3780 42 C29 4.4153 10.3414 11.0032 C.3 1 noname 0.0365 43 C30 3.2564 8.1843 11.6017 C.3 1 noname 0.0284 44 C31 4.2365 10.7927 12.4981 C.3 1 noname 0.0625 45 C32 3.3795 11.0510 10.1289 C.3 1 noname -0.0469 46 C33 3.4879 8.4302 13.1252 C.3 1 noname 0.0599 47 O5 4.0404 9.7353 13.4950 O.3 1 noname -0.3783 48 H1 6.7603 3.9622 2.4507 H 1 noname 0.0660 49 H2 9.0538 3.4210 7.2992 H 1 noname 0.1386 50 H3 10.6737 2.9664 5.5199 H 1 noname 0.0640 51 H4 10.8519 2.4747 3.0616 H 1 noname 0.0630 52 H5 8.1128 4.7623 9.1544 H 1 noname 0.1385 53 H6 7.7079 6.0630 10.9677 H 1 noname 0.0857 54 H7 5.7996 6.8184 7.0767 H 1 noname 0.0641 55 H8 4.2368 8.4908 8.1362 H 1 noname 0.0656 56 H9 5.4825 3.7648 -0.9896 H 1 noname 0.0496 57 H10 7.2353 0.1440 -2.2642 H 1 noname 0.0496 58 H11 12.7108 5.9494 -1.4010 H 1 noname 0.0465 59 H12 13.1310 4.1726 -0.9208 H 1 noname 0.0465 60 H13 11.4422 6.3345 1.8398 H 1 noname 0.0399 61 H14 12.1794 7.1216 0.4237 H 1 noname 0.0399 62 H15 10.4416 6.7365 0.4237 H 1 noname 0.0399 63 H16 4.5862 1.9574 0.4649 H 1 noname 0.0583 64 H17 3.2904 2.5227 -0.7864 H 1 noname 0.0583 65 H18 4.0362 2.6399 -3.0829 H 1 noname 0.0284 66 H19 5.6781 3.5237 -3.3782 H 1 noname 0.0284 67 H20 4.9511 -0.9321 -1.9932 H 1 noname 0.0583 68 H21 5.7144 -0.3862 -0.3550 H 1 noname 0.0583 69 H22 6.5847 1.6057 -4.0537 H 1 noname 0.0284 70 H23 4.9474 0.7187 -3.7429 H 1 noname 0.0284 71 H24 12.3806 3.4504 -3.9013 H 1 noname 0.0260 72 H25 11.5813 4.9914 -4.2948 H 1 noname 0.0260 73 H26 13.1413 4.9914 -3.4377 H 1 noname 0.0260 74 H27 9.9120 5.5188 -1.1861 H 1 noname 0.0260 75 H28 10.4217 6.2484 -2.7276 H 1 noname 0.0260 76 H29 9.3951 4.7943 -2.7276 H 1 noname 0.0260 77 H30 5.4271 10.5569 10.6596 H 1 noname 0.0492 78 H31 2.3099 8.6493 11.3261 H 1 noname 0.0459 79 H32 3.4216 7.1254 11.4031 H 1 noname 0.0459 80 H33 5.1762 11.2574 12.7966 H 1 noname 0.0582 81 H34 3.3086 11.3630 12.5414 H 1 noname 0.0582 82 H35 2.6490 11.5514 10.7646 H 1 noname 0.0247 83 H36 3.8787 11.7878 9.4996 H 1 noname 0.0247 84 H37 2.8728 10.3194 9.4996 H 1 noname 0.0247 85 H38 2.5045 8.4174 13.5951 H 1 noname 0.0580 86 H39 4.2525 7.7208 13.4418 H 1 noname 0.0580 @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 2 20 15 20 1 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 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 29 37 1 40 30 32 1 41 32 38 1 42 32 39 1 43 33 40 1 44 34 41 1 45 35 37 1 46 36 41 1 47 42 40 1 48 40 43 1 49 42 44 1 50 42 45 1 51 43 46 1 52 44 47 1 53 46 47 1 54 4 48 1 55 5 49 1 56 6 50 1 57 9 51 1 58 12 52 1 59 19 53 1 60 20 54 1 61 27 55 1 62 28 56 1 63 29 57 1 64 30 58 1 65 30 59 1 66 31 60 1 67 31 61 1 68 31 62 1 69 34 63 1 70 34 64 1 71 35 65 1 72 35 66 1 73 36 67 1 74 36 68 1 75 37 69 1 76 37 70 1 77 38 71 1 78 38 72 1 79 38 73 1 80 39 74 1 81 39 75 1 82 39 76 1 83 42 77 1 84 43 78 1 85 43 79 1 86 44 80 1 87 44 81 1 88 45 82 1 89 45 83 1 90 45 84 1 91 46 85 1 92 46 86 1 @SUBSTRUCTURE 1 noname 1