@MOLECULE 178245 89 95 1 SMALL USER_CHARGES @ATOM 1 F1 7.0431 4.4377 -6.9691 F 1 noname -0.1579 2 C1 7.0971 3.1436 -6.8464 C.2 1 noname 0.0542 3 C2 6.3414 2.2888 -7.7124 C.2 1 noname 0.0417 4 C3 7.9103 2.5348 -5.8458 C.2 1 noname 0.0296 5 N1 5.7130 2.8910 -8.7654 N.3 1 noname -0.1113 6 C4 6.2839 0.8613 -7.5326 C.2 1 noname -0.0111 7 C5 7.9420 1.0986 -5.7290 C.2 1 noname -0.0137 8 C6 5.9267 2.3948 -10.0767 C.2 1 noname 0.1223 9 C7 7.0871 0.2716 -6.5305 C.2 1 noname -0.0241 10 C8 8.8286 0.4606 -4.7892 C.2 1 noname 0.0740 11 O1 6.9576 1.7353 -10.3315 O.2 1 noname -0.2541 12 N2 4.9836 2.6410 -11.0937 N.3 1 noname -0.1242 13 N3 8.9011 1.0501 -3.5627 N.2 1 noname -0.2347 14 C9 9.6138 -0.7150 -4.9918 C.2 1 noname 0.0430 15 C10 5.0171 2.0127 -12.2978 C.2 1 noname -0.0214 16 C11 9.6382 0.6081 -2.5136 C.2 1 noname 0.1041 17 C12 9.6926 -1.4292 -6.2999 C.2 1 noname 0.0384 18 C13 10.3542 -1.2257 -3.8822 C.2 1 noname 0.1077 19 C14 4.2387 2.6814 -13.2777 C.2 1 noname 0.0192 20 C15 5.7514 0.8255 -12.6159 C.2 1 noname -0.0181 21 N4 10.3391 -0.5452 -2.7058 N.2 1 noname -0.2059 22 N5 9.6636 1.3168 -1.3315 N.3 1 noname -0.0527 23 O2 8.6863 -1.8622 -6.9018 O.2 1 noname -0.2883 24 N6 11.0663 -1.5777 -6.8182 N.3 1 noname -0.0608 25 O3 11.0402 -2.4237 -3.8773 O.3 1 noname -0.2253 26 N7 4.2279 2.1296 -14.5204 N.2 1 noname -0.2572 27 C16 5.7337 0.2580 -13.9115 C.2 1 noname -0.0255 28 C17 9.6642 2.7865 -1.4135 C.3 1 noname 0.0325 29 C18 9.7036 0.5833 -0.0603 C.3 1 noname 0.0325 30 C19 11.7365 -2.7567 -6.2349 C.3 1 noname 0.0353 31 C20 11.6626 -0.7050 -7.7514 C.3 1 noname 0.0034 32 C21 12.1706 -2.5245 -4.7678 C.3 1 noname 0.0843 33 C22 4.9278 0.9799 -14.8370 C.2 1 noname 0.0253 34 C23 10.0207 3.4757 -0.0476 C.3 1 noname 0.0713 35 C24 10.0342 1.5117 1.1671 C.3 1 noname 0.0713 36 C25 12.3744 0.4273 -7.0083 C.3 1 noname -0.0519 37 C26 13.0752 -3.6727 -4.3158 C.3 1 noname -0.0342 38 C27 12.8904 -1.1750 -4.7261 C.3 1 noname -0.0342 39 N8 4.6995 0.5016 -16.0856 N.3 1 noname -0.0951 40 O4 10.8840 2.5905 0.7061 O.3 1 noname -0.3721 41 C28 8.8074 3.6018 0.8912 C.3 1 noname -0.0229 42 C29 8.8074 2.2830 1.6934 C.3 1 noname -0.0229 43 C30 5.5807 0.7969 -17.2065 C.3 1 noname 0.0365 44 C31 3.4164 -0.1266 -16.2933 C.3 1 noname 0.0284 45 C32 4.7828 1.1778 -18.5292 C.3 1 noname 0.0625 46 C33 6.5193 1.9447 -16.8287 C.3 1 noname -0.0469 47 C34 2.5843 0.7277 -17.3074 C.3 1 noname 0.0599 48 O5 3.3220 1.4015 -18.3931 O.3 1 noname -0.3783 49 H1 8.5015 3.1606 -5.1773 H 1 noname 0.0660 50 H2 5.1090 3.6790 -8.5801 H 1 noname 0.1386 51 H3 5.6394 0.2341 -8.1485 H 1 noname 0.0640 52 H4 7.0477 -0.8070 -6.3777 H 1 noname 0.0630 53 H5 4.2387 3.3081 -10.9510 H 1 noname 0.1385 54 H6 3.6677 3.5891 -13.0822 H 1 noname 0.0857 55 H7 6.3453 0.3361 -11.8440 H 1 noname 0.0641 56 H8 6.2860 -0.6453 -14.1707 H 1 noname 0.0656 57 H9 10.4638 3.0259 -2.1145 H 1 noname 0.0462 58 H10 8.6340 3.0525 -1.6504 H 1 noname 0.0462 59 H11 8.6885 0.2110 0.0777 H 1 noname 0.0462 60 H12 10.5310 -0.1178 -0.1699 H 1 noname 0.0462 61 H13 10.9790 -3.5404 -6.2229 H 1 noname 0.0465 62 H14 12.6469 -2.8877 -6.8198 H 1 noname 0.0465 63 H15 12.4170 -1.3021 -8.2637 H 1 noname 0.0433 64 H16 10.8342 -0.2742 -8.3138 H 1 noname 0.0433 65 H17 10.4890 4.4358 -0.2640 H 1 noname 0.0616 66 H18 10.5036 0.9003 1.9378 H 1 noname 0.0616 67 H19 12.2777 0.2736 -5.9335 H 1 noname 0.0243 68 H20 13.4297 0.4339 -7.2809 H 1 noname 0.0243 69 H21 11.9227 1.3811 -7.2809 H 1 noname 0.0243 70 H22 13.1021 -3.7068 -3.2267 H 1 noname 0.0260 71 H23 12.6849 -4.6153 -4.6994 H 1 noname 0.0260 72 H24 14.0830 -3.5138 -4.6994 H 1 noname 0.0260 73 H25 13.0481 -0.8793 -3.6889 H 1 noname 0.0260 74 H26 13.8532 -1.2611 -5.2298 H 1 noname 0.0260 75 H27 12.2827 -0.4234 -5.2298 H 1 noname 0.0260 76 H28 9.0069 4.4171 1.5866 H 1 noname 0.0294 77 H29 7.9087 3.6190 0.2745 H 1 noname 0.0294 78 H30 7.9157 1.7219 1.4139 H 1 noname 0.0294 79 H31 8.9914 2.5282 2.7394 H 1 noname 0.0294 80 H32 6.1378 -0.1306 -17.3388 H 1 noname 0.0492 81 H33 3.6359 -1.0881 -16.7575 H 1 noname 0.0459 82 H34 2.9156 -0.0902 -15.3258 H 1 noname 0.0459 83 H35 5.1632 2.1465 -18.8535 H 1 noname 0.0582 84 H36 4.8512 0.3156 -19.1926 H 1 noname 0.0582 85 H37 6.5815 2.0208 -15.7431 H 1 noname 0.0247 86 H38 7.5114 1.7521 -17.2369 H 1 noname 0.0247 87 H39 6.1335 2.8788 -17.2369 H 1 noname 0.0247 88 H40 1.9310 0.0296 -17.8309 H 1 noname 0.0580 89 H41 2.1558 1.5501 -16.7345 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 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 43 39 1 48 39 44 1 49 41 42 1 50 43 45 1 51 43 46 1 52 44 47 1 53 45 48 1 54 47 48 1 55 4 49 1 56 5 50 1 57 6 51 1 58 9 52 1 59 12 53 1 60 19 54 1 61 20 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 46 85 1 92 46 86 1 93 46 87 1 94 47 88 1 95 47 89 1 @SUBSTRUCTURE 1 noname 1