@MOLECULE 178357 77 82 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4310 2.4076 -7.6022 F 1 noname -0.1579 2 C1 0.7410 1.9588 -7.2592 C.2 1 noname 0.0542 3 C2 1.4639 1.0889 -8.1355 C.2 1 noname 0.0417 4 C3 1.3168 2.3324 -6.0011 C.2 1 noname 0.0296 5 N1 0.9696 0.8906 -9.4164 N.3 1 noname -0.1107 6 C4 2.7086 0.4672 -7.7110 C.2 1 noname -0.0111 7 C5 2.6023 1.8018 -5.6389 C.2 1 noname -0.0137 8 C6 1.8647 0.9176 -10.5340 C.2 1 noname 0.1275 9 C7 3.2699 0.8246 -6.4596 C.2 1 noname -0.0241 10 C8 3.2338 2.2429 -4.4174 C.2 1 noname 0.0740 11 O1 2.9783 1.4595 -10.3644 O.2 1 noname -0.2529 12 N2 1.5901 0.3782 -11.8213 N.3 1 noname -0.0978 13 N3 2.4160 2.3879 -3.3422 N.2 1 noname -0.2347 14 C9 4.6364 2.5168 -4.2132 C.2 1 noname 0.0430 15 C10 2.5397 0.2932 -12.8169 C.2 1 noname 0.0434 16 C11 2.7929 2.7453 -2.0924 C.2 1 noname 0.1041 17 C12 5.6216 2.4580 -5.3234 C.2 1 noname 0.0384 18 C13 5.0773 2.8508 -2.9096 C.2 1 noname 0.1077 19 N4 2.0475 -0.0678 -14.0563 N.2 1 noname -0.2041 20 C14 3.9519 0.5480 -12.6686 C.2 1 noname -0.0164 21 N5 4.1398 2.9446 -1.9202 N.2 1 noname -0.2059 22 N6 1.8376 2.8817 -1.1140 N.3 1 noname -0.0527 23 O2 5.7589 1.4565 -6.0588 O.2 1 noname -0.2883 24 N7 6.4219 3.6836 -5.4810 N.3 1 noname -0.0608 25 O3 6.3975 2.9985 -2.5168 O.3 1 noname -0.2253 26 C15 2.8065 -0.1966 -15.2009 C.2 1 noname 0.0636 27 C16 4.7665 0.4218 -13.8357 C.2 1 noname -0.0256 28 C17 0.5346 3.4744 -1.4812 C.3 1 noname 0.0325 29 C18 2.1515 2.4622 0.2476 C.3 1 noname 0.0325 30 C19 7.6040 3.7598 -4.6034 C.3 1 noname 0.0353 31 C20 6.0853 4.7015 -6.3967 C.3 1 noname 0.0034 32 C21 7.2190 4.0177 -3.1287 C.3 1 noname 0.0843 33 O4 2.2550 -0.5484 -16.3818 O.3 1 noname -0.2434 34 C22 4.1959 0.0594 -15.0740 C.2 1 noname 0.0004 35 C23 -0.2970 3.9483 -0.2335 C.3 1 noname 0.0713 36 C24 1.1314 3.0146 1.3163 C.3 1 noname 0.0713 37 C25 5.1689 5.7190 -5.7141 C.3 1 noname -0.0519 38 C26 8.4881 4.2170 -2.2977 C.3 1 noname -0.0342 39 C27 6.3641 5.2866 -3.1401 C.3 1 noname -0.0342 40 C28 1.8499 0.6190 -17.0815 C.3 1 noname 0.0440 41 O5 0.6144 4.2828 0.8424 O.3 1 noname -0.3721 42 C29 -1.1165 2.8041 0.3908 C.3 1 noname -0.0229 43 C30 -0.1563 2.1717 1.4211 C.3 1 noname -0.0229 44 H1 0.7860 3.0087 -5.3310 H 1 noname 0.0660 45 H2 -0.0208 0.7300 -9.5327 H 1 noname 0.1386 46 H3 3.2215 -0.2676 -8.3315 H 1 noname 0.0640 47 H4 4.1987 0.3562 -6.1341 H 1 noname 0.0630 48 H5 0.6661 0.0352 -12.0416 H 1 noname 0.1400 49 H6 4.3878 0.8259 -11.7089 H 1 noname 0.0656 50 H7 5.8396 0.6047 -13.7805 H 1 noname 0.0625 51 H8 0.7853 4.3647 -2.0580 H 1 noname 0.0462 52 H9 -0.0206 2.6609 -1.9481 H 1 noname 0.0462 53 H10 2.0498 1.3771 0.2293 H 1 noname 0.0462 54 H11 3.1207 2.9152 0.4563 H 1 noname 0.0462 55 H12 8.0594 2.7705 -4.6468 H 1 noname 0.0465 56 H13 8.1613 4.6318 -4.9457 H 1 noname 0.0465 57 H14 7.0261 5.1978 -6.6351 H 1 noname 0.0433 58 H15 5.5162 4.2056 -7.1831 H 1 noname 0.0433 59 H16 4.8405 -0.0243 -15.9490 H 1 noname 0.0667 60 H17 -0.9091 4.7989 -0.5334 H 1 noname 0.0616 61 H18 1.6520 3.0990 2.2703 H 1 noname 0.0616 62 H19 5.2581 5.6199 -4.6323 H 1 noname 0.0243 63 H20 5.4592 6.7265 -6.0119 H 1 noname 0.0243 64 H21 4.1366 5.5353 -6.0119 H 1 noname 0.0243 65 H22 8.2380 4.1777 -1.2375 H 1 noname 0.0260 66 H23 9.2032 3.4283 -2.5317 H 1 noname 0.0260 67 H24 8.9271 5.1868 -2.5317 H 1 noname 0.0260 68 H25 6.1568 5.5942 -2.1152 H 1 noname 0.0260 69 H26 6.9013 6.0820 -3.6566 H 1 noname 0.0260 70 H27 5.4251 5.0874 -3.6566 H 1 noname 0.0260 71 H28 1.5803 1.3961 -16.3663 H 1 noname 0.0535 72 H29 2.6701 0.9702 -17.7077 H 1 noname 0.0535 73 H30 0.9885 0.3867 -17.7077 H 1 noname 0.0535 74 H31 -1.9493 3.2481 0.9362 H 1 noname 0.0294 75 H32 -1.3070 2.0657 -0.3881 H 1 noname 0.0294 76 H33 0.0776 1.1620 1.0837 H 1 noname 0.0294 77 H34 -0.5792 2.3307 2.4131 H 1 noname 0.0294 @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 1 35 26 34 2 36 27 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 35 41 1 45 35 42 1 46 36 43 1 47 36 41 1 48 42 43 1 49 4 44 1 50 5 45 1 51 6 46 1 52 9 47 1 53 12 48 1 54 20 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 34 59 1 65 35 60 1 66 36 61 1 67 37 62 1 68 37 63 1 69 37 64 1 70 38 65 1 71 38 66 1 72 38 67 1 73 39 68 1 74 39 69 1 75 39 70 1 76 40 71 1 77 40 72 1 78 40 73 1 79 42 74 1 80 42 75 1 81 43 76 1 82 43 77 1 @SUBSTRUCTURE 1 noname 1