@MOLECULE 178302 86 92 1 SMALL USER_CHARGES @ATOM 1 F1 6.9171 4.4453 -6.9091 F 1 noname -0.1579 2 C1 7.0085 3.1521 -6.8005 C.2 1 noname 0.0542 3 C2 6.2851 2.2854 -7.6821 C.2 1 noname 0.0417 4 C3 7.8316 2.5560 -5.8003 C.2 1 noname 0.0296 5 N1 5.6473 2.8809 -8.7333 N.3 1 noname -0.1113 6 C4 6.2685 0.8549 -7.5189 C.2 1 noname -0.0111 7 C5 7.9049 1.1202 -5.6995 C.2 1 noname -0.0137 8 C6 5.8856 2.4063 -10.0484 C.2 1 noname 0.1223 9 C7 7.0810 0.2775 -6.5171 C.2 1 noname -0.0241 10 C8 8.8027 0.4978 -4.7598 C.2 1 noname 0.0739 11 O1 6.9375 1.7805 -10.3022 O.2 1 noname -0.2541 12 N2 4.9435 2.6363 -11.0701 N.3 1 noname -0.1242 13 N3 8.8483 1.0750 -3.5262 N.2 1 noname -0.2347 14 C9 9.6239 -0.6517 -4.9694 C.2 1 noname 0.0430 15 C10 5.0048 2.0232 -12.2809 C.2 1 noname -0.0214 16 C11 9.5900 0.6429 -2.4763 C.2 1 noname 0.1041 17 C12 9.7338 -1.3481 -6.2848 C.2 1 noname 0.0378 18 C13 10.3705 -1.1531 -3.8597 C.2 1 noname 0.1076 19 C14 4.2146 2.6798 -13.2593 C.2 1 noname 0.0192 20 C15 5.7764 0.8619 -12.6064 C.2 1 noname -0.0181 21 N4 10.3262 -0.4869 -2.6759 N.2 1 noname -0.2059 22 N5 9.5853 1.3384 -1.2861 N.3 1 noname -0.0527 23 O2 8.7455 -1.8037 -6.8996 O.2 1 noname -0.2885 24 N6 11.1153 -1.4501 -6.7937 N.3 1 noname -0.0628 25 O3 11.0916 -2.3303 -3.8628 O.3 1 noname -0.2253 26 N7 4.2297 2.1423 -14.5082 N.2 1 noname -0.2572 27 C16 5.7855 0.3091 -13.9084 C.2 1 noname -0.0255 28 C17 9.5431 2.8083 -1.3515 C.3 1 noname 0.0325 29 C18 9.6372 0.5918 -0.0230 C.3 1 noname 0.0325 30 C19 11.8156 -2.6155 -6.2184 C.3 1 noname 0.0351 31 C20 11.6927 -0.5495 -7.7121 C.3 1 noname -0.0053 32 C21 12.2313 -2.3875 -4.7453 C.3 1 noname 0.0843 33 C22 4.9657 1.0175 -14.8322 C.2 1 noname 0.0253 34 C23 9.8685 3.4919 0.0249 C.3 1 noname 0.0713 35 C24 9.9308 1.5153 1.2174 C.3 1 noname 0.0713 36 C25 13.1660 -3.5136 -4.2990 C.3 1 noname -0.0342 37 C26 12.9105 -1.0179 -4.6826 C.3 1 noname -0.0342 38 N8 4.7612 0.5470 -16.0879 N.3 1 noname -0.0951 39 O4 10.7518 2.6240 0.7755 O.3 1 noname -0.3721 40 C27 8.6448 3.5714 0.9553 C.3 1 noname -0.0229 41 C28 8.6777 2.2440 1.7425 C.3 1 noname -0.0229 42 C29 5.6420 0.8811 -17.1982 C.3 1 noname 0.0365 43 C30 3.4990 -0.1163 -16.3129 C.3 1 noname 0.0284 44 C31 4.8433 1.2535 -18.5230 C.3 1 noname 0.0625 45 C32 6.5432 2.0516 -16.8000 C.3 1 noname -0.0469 46 C33 2.6498 0.7247 -17.3240 C.3 1 noname 0.0599 47 O5 3.3756 1.4325 -18.3961 O.3 1 noname -0.3783 48 H1 8.3989 3.1913 -5.1201 H 1 noname 0.0660 49 H2 5.0188 3.6485 -8.5440 H 1 noname 0.1386 50 H3 5.6476 0.2160 -8.1470 H 1 noname 0.0640 51 H4 7.0724 -0.8034 -6.3768 H 1 noname 0.0630 52 H5 4.1782 3.2794 -10.9258 H 1 noname 0.1385 53 H6 3.6155 3.5679 -13.0582 H 1 noname 0.0857 54 H7 6.3786 0.3813 -11.8353 H 1 noname 0.0641 55 H8 6.3662 -0.5745 -14.1734 H 1 noname 0.0656 56 H9 10.3407 3.0793 -2.0433 H 1 noname 0.0462 57 H10 8.5073 3.0466 -1.5936 H 1 noname 0.0462 58 H11 8.6326 0.1881 0.1027 H 1 noname 0.0462 59 H12 10.4858 -0.0833 -0.1339 H 1 noname 0.0462 60 H13 11.0816 -3.4213 -6.2213 H 1 noname 0.0465 61 H14 12.7340 -2.7127 -6.7973 H 1 noname 0.0465 62 H15 12.2028 0.2462 -7.1691 H 1 noname 0.0399 63 H16 12.4101 -1.0795 -8.3387 H 1 noname 0.0399 64 H17 10.9116 -0.1188 -8.3387 H 1 noname 0.0399 65 H18 10.3099 4.4679 -0.1769 H 1 noname 0.0616 66 H19 10.4121 0.9093 1.9849 H 1 noname 0.0616 67 H20 13.1965 -3.5503 -3.2101 H 1 noname 0.0260 68 H21 12.7988 -4.4647 -4.6845 H 1 noname 0.0260 69 H22 14.1685 -3.3279 -4.6845 H 1 noname 0.0260 70 H23 13.0531 -0.7304 -3.6409 H 1 noname 0.0260 71 H24 13.8785 -1.0693 -5.1811 H 1 noname 0.0260 72 H25 12.2839 -0.2784 -5.1811 H 1 noname 0.0260 73 H26 8.8147 4.3842 1.6614 H 1 noname 0.0294 74 H27 7.7508 3.5692 0.3317 H 1 noname 0.0294 75 H28 7.8052 1.6601 1.4495 H 1 noname 0.0294 76 H29 8.8463 2.4825 2.7927 H 1 noname 0.0294 77 H30 6.2273 -0.0280 -17.3365 H 1 noname 0.0492 78 H31 3.7504 -1.0655 -16.7862 H 1 noname 0.0459 79 H32 2.9899 -0.1058 -15.3492 H 1 noname 0.0459 80 H33 5.1974 2.2366 -18.8333 H 1 noname 0.0582 81 H34 4.9423 0.4014 -19.1954 H 1 noname 0.0582 82 H35 6.5941 2.1177 -15.7132 H 1 noname 0.0247 83 H36 7.5440 1.8926 -17.2015 H 1 noname 0.0247 84 H37 6.1337 2.9785 -17.2015 H 1 noname 0.0247 85 H38 2.0215 0.0137 -17.8605 H 1 noname 0.0580 86 H39 2.1927 1.5274 -16.7453 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 29 35 1 38 30 32 1 39 32 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 34 40 1 44 35 41 1 45 35 39 1 46 42 38 1 47 38 43 1 48 40 41 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 28 57 1 64 29 58 1 65 29 59 1 66 30 60 1 67 30 61 1 68 31 62 1 69 31 63 1 70 31 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 36 68 1 75 36 69 1 76 37 70 1 77 37 71 1 78 37 72 1 79 40 73 1 80 40 74 1 81 41 75 1 82 41 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