@MOLECULE 178292 86 92 1 SMALL USER_CHARGES @ATOM 1 F1 -2.7398 3.4309 -20.6609 F 1 noname -0.1579 2 C1 -3.1496 3.1273 -19.4641 C.2 1 noname 0.0542 3 C2 -2.4617 2.1302 -18.7006 C.2 1 noname 0.0417 4 C3 -4.2883 3.7880 -18.9068 C.2 1 noname 0.0296 5 N1 -1.2745 1.6630 -19.2207 N.3 1 noname -0.1114 6 C4 -2.9763 1.6901 -17.4294 C.2 1 noname -0.0111 7 C5 -4.7328 3.4241 -17.5864 C.2 1 noname -0.0137 8 C6 -0.1647 1.5310 -18.3494 C.2 1 noname 0.1215 9 C7 -4.1213 2.3434 -16.8845 C.2 1 noname -0.0241 10 C8 -5.8098 4.1641 -16.9742 C.2 1 noname 0.0740 11 O1 -0.1920 2.1640 -17.2719 O.2 1 noname -0.2542 12 N2 0.9769 0.7287 -18.6166 N.3 1 noname -0.1291 13 N3 -6.8497 4.4704 -17.7921 N.2 1 noname -0.2347 14 C9 -5.9177 4.5608 -15.5971 C.2 1 noname 0.0430 15 C10 1.9104 0.4419 -17.6586 C.2 1 noname -0.0323 16 C11 -7.9857 5.1037 -17.4269 C.2 1 noname 0.1041 17 C12 -4.8194 4.3436 -14.6141 C.2 1 noname 0.0384 18 C13 -7.1188 5.1890 -15.1679 C.2 1 noname 0.1077 19 C14 3.0184 -0.2951 -18.1683 C.2 1 noname -0.0237 20 C15 1.8230 0.8253 -16.2684 C.2 1 noname -0.0237 21 N4 -8.0888 5.4258 -16.1002 N.2 1 noname -0.2059 22 N5 -8.9408 5.3766 -18.3831 N.3 1 noname -0.0527 23 O2 -4.2962 3.2257 -14.4164 O.2 1 noname -0.2883 24 N6 -4.4062 5.5519 -13.9002 N.3 1 noname -0.0608 25 O3 -7.4398 5.5051 -13.8505 O.3 1 noname -0.2253 26 C16 4.0975 -0.6113 -17.3023 C.2 1 noname -0.0217 27 C17 2.9042 0.5076 -15.3937 C.2 1 noname -0.0217 28 C18 -8.4934 5.7913 -19.7295 C.3 1 noname 0.0325 29 C19 -10.3563 5.2739 -18.0243 C.3 1 noname 0.0325 30 C20 -5.2174 5.9206 -12.7167 C.3 1 noname 0.0353 31 C21 -3.2997 6.3213 -14.3148 C.3 1 noname 0.0034 32 C22 -6.6191 6.4410 -13.1201 C.3 1 noname 0.0843 33 C23 4.0514 -0.1732 -15.9414 C.2 1 noname 0.0019 34 C24 -9.6372 6.4561 -20.5800 C.3 1 noname 0.0713 35 C25 -11.3110 5.9629 -19.0730 C.3 1 noname 0.0713 36 C26 -3.7647 7.3915 -15.3044 C.3 1 noname -0.0519 37 C27 -7.3681 6.9094 -11.8709 C.3 1 noname -0.0342 38 C28 -6.3672 7.6061 -14.0792 C.3 1 noname -0.0342 39 O4 5.2051 -0.4039 -15.2154 O.3 1 noname -0.2715 40 O5 -10.5981 7.0673 -19.6834 O.3 1 noname -0.3721 41 C29 -10.5003 5.4093 -21.3070 C.3 1 noname -0.0229 42 C30 -11.6140 5.0699 -20.2932 C.3 1 noname -0.0229 43 C31 6.0220 0.7803 -15.0907 C.3 1 noname 0.0898 44 C32 7.1805 0.5860 -14.1319 C.3 1 noname 0.0736 45 C33 6.7825 1.2035 -16.3424 C.3 1 noname -0.0003 46 O6 8.0456 1.6952 -14.3346 O.3 1 noname -0.3785 47 C34 8.0285 1.8897 -15.7603 C.3 1 noname 0.0494 48 H1 -4.8087 4.5561 -19.4789 H 1 noname 0.0660 49 H2 -1.2199 1.4267 -20.2011 H 1 noname 0.1386 50 H3 -2.5043 0.8718 -16.8856 H 1 noname 0.0640 51 H4 -4.5303 2.0157 -15.9288 H 1 noname 0.0630 52 H5 1.1331 0.3417 -19.5364 H 1 noname 0.1385 53 H6 3.0404 -0.6139 -19.2104 H 1 noname 0.0640 54 H7 0.9488 1.3499 -15.8827 H 1 noname 0.0640 55 H8 4.9479 -1.1813 -17.6763 H 1 noname 0.0650 56 H9 2.8552 0.7769 -14.3386 H 1 noname 0.0650 57 H10 -7.7395 6.5577 -19.5493 H 1 noname 0.0462 58 H11 -8.2181 4.8631 -20.2303 H 1 noname 0.0462 59 H12 -10.5679 4.2048 -18.0447 H 1 noname 0.0462 60 H13 -10.4438 5.8290 -17.0904 H 1 noname 0.0462 61 H14 -5.3669 4.9919 -12.1660 H 1 noname 0.0465 62 H15 -4.6893 6.7521 -12.2499 H 1 noname 0.0465 63 H16 -2.9434 6.8225 -13.4149 H 1 noname 0.0433 64 H17 -2.6486 5.6271 -14.8461 H 1 noname 0.0433 65 H18 -9.1873 7.1842 -21.2550 H 1 noname 0.0616 66 H19 -12.2159 6.2796 -18.5544 H 1 noname 0.0616 67 H20 -4.1400 8.2553 -14.7557 H 1 noname 0.0243 68 H21 -2.9264 7.6954 -15.9313 H 1 noname 0.0243 69 H22 -4.5589 6.9861 -15.9313 H 1 noname 0.0243 70 H23 -7.7078 6.0423 -11.3045 H 1 noname 0.0260 71 H24 -6.7019 7.5098 -11.2515 H 1 noname 0.0260 72 H25 -8.2284 7.5098 -12.1669 H 1 noname 0.0260 73 H26 -6.1712 8.5125 -13.5064 H 1 noname 0.0260 74 H27 -5.5056 7.3799 -14.7073 H 1 noname 0.0260 75 H28 -7.2453 7.7560 -14.7073 H 1 noname 0.0260 76 H29 -10.9640 5.8959 -22.1650 H 1 noname 0.0294 77 H30 -9.8924 4.5159 -21.4498 H 1 noname 0.0294 78 H31 -11.4824 4.0320 -19.9875 H 1 noname 0.0294 79 H32 -12.5631 5.3968 -20.7180 H 1 noname 0.0294 80 H33 5.2302 1.4667 -14.7906 H 1 noname 0.0633 81 H34 6.8043 0.6696 -13.1123 H 1 noname 0.0593 82 H35 7.7375 -0.3001 -14.4365 H 1 noname 0.0593 83 H36 7.1005 0.3022 -16.8665 H 1 noname 0.0317 84 H37 6.1882 1.9551 -16.8620 H 1 noname 0.0317 85 H38 8.9078 1.3698 -16.1405 H 1 noname 0.0567 86 H39 7.9228 2.9640 -15.9112 H 1 noname 0.0567 @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 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 40 1 47 39 43 1 48 41 42 1 49 43 44 1 50 43 45 1 51 44 46 1 52 45 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 26 55 1 62 27 56 1 63 28 57 1 64 28 58 1 65 29 59 1 66 29 60 1 67 30 61 1 68 30 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 38 73 1 80 38 74 1 81 38 75 1 82 41 76 1 83 41 77 1 84 42 78 1 85 42 79 1 86 43 80 1 87 44 81 1 88 44 82 1 89 45 83 1 90 45 84 1 91 47 85 1 92 47 86 1 @SUBSTRUCTURE 1 noname 1