@MOLECULE 178404 84 89 1 SMALL USER_CHARGES @ATOM 1 F1 6.1324 -1.5222 -1.2098 F 1 noname -0.1579 2 C1 4.8974 -1.6566 -1.5960 C.2 1 noname 0.0542 3 C2 4.5421 -2.6244 -2.6167 C.2 1 noname 0.0417 4 C3 3.8783 -0.8659 -1.0320 C.2 1 noname 0.0296 5 N1 5.3932 -3.4922 -3.2144 N.3 1 noname -0.1113 6 C4 3.2144 -2.7972 -3.1035 C.2 1 noname -0.0111 7 C5 2.5357 -1.0333 -1.5158 C.2 1 noname -0.0137 8 C6 6.5082 -3.9109 -2.4922 C.2 1 noname 0.1225 9 C7 2.2071 -1.9812 -2.5540 C.2 1 noname -0.0241 10 C8 1.5364 -0.1913 -0.9269 C.2 1 noname 0.0741 11 O1 6.5961 -3.5408 -1.3015 O.2 1 noname -0.2540 12 N2 7.5381 -4.7141 -2.9964 N.3 1 noname -0.1207 13 N3 1.9565 1.0480 -0.5737 N.2 1 noname -0.2344 14 C9 0.1840 -0.4908 -0.6355 C.2 1 noname 0.0432 15 C10 8.5733 -5.0238 -2.1657 C.2 1 noname -0.0017 16 C11 1.2139 1.9925 0.0429 C.2 1 noname 0.1043 17 C12 -0.4591 -1.7839 -0.9754 C.2 1 noname 0.0393 18 C13 -0.5935 0.4717 0.0800 C.2 1 noname 0.1078 19 C14 9.5503 -5.8755 -2.7527 C.2 1 noname 0.0301 20 C15 8.7898 -4.6043 -0.7982 C.2 1 noname -0.0058 21 N4 -0.0595 1.6837 0.3714 N.2 1 noname -0.2057 22 N5 1.8230 3.1627 0.3970 N.3 1 noname -0.0512 23 O2 -0.6706 -2.1942 -2.1371 O.2 1 noname -0.2881 24 N6 -0.8136 -2.5170 0.2584 N.3 1 noname -0.0583 25 O3 -1.8839 0.2835 0.5276 O.3 1 noname -0.2253 26 N7 10.6081 -6.2219 -1.9689 N.2 1 noname -0.2191 27 C16 9.8917 -4.9699 0.0083 C.2 1 noname 0.0114 28 C17 1.8226 3.6911 1.7774 C.3 1 noname 0.0380 29 C18 2.5708 3.8152 -0.6626 C.3 1 noname 0.0299 30 C19 0.1399 -3.5562 0.7661 C.3 1 noname 0.0219 31 C20 -2.0751 -2.1039 0.9510 C.3 1 noname 0.0357 32 C21 -1.9873 -0.6919 1.5783 C.3 1 noname 0.0843 33 C22 10.8059 -5.8208 -0.6735 C.2 1 noname 0.0576 34 C23 3.1544 4.4478 2.0945 C.3 1 noname 0.0625 35 C24 1.6767 2.6687 2.9306 C.3 1 noname -0.0468 36 C25 4.0539 3.9002 -0.1959 C.3 1 noname 0.0600 37 C26 1.4232 -2.9540 1.4640 C.3 1 noname -0.0133 38 C27 -0.5821 -4.7501 1.4886 C.3 1 noname -0.0133 39 C28 -3.2470 -0.4211 2.4034 C.3 1 noname -0.0342 40 C29 -0.7039 -0.6258 2.4085 C.3 1 noname -0.0342 41 O4 11.9077 -6.2482 -0.0209 O.3 1 noname -0.2451 42 O5 4.2542 3.9869 1.2520 O.3 1 noname -0.3783 43 C30 1.8960 -3.7853 2.6975 C.3 1 noname 0.0482 44 C31 -0.5009 -4.5662 3.0319 C.3 1 noname 0.0482 45 C32 11.6204 -7.4702 0.6429 C.3 1 noname 0.0440 46 O6 0.8265 -4.2644 3.5686 O.3 1 noname -0.3811 47 H1 4.1204 -0.1487 -0.2477 H 1 noname 0.0660 48 H2 5.2054 -3.8117 -4.1540 H 1 noname 0.1386 49 H3 2.9765 -3.5316 -3.8730 H 1 noname 0.0640 50 H4 1.1878 -2.0818 -2.9269 H 1 noname 0.0630 51 H5 7.5343 -5.0643 -3.9437 H 1 noname 0.1385 52 H6 9.4902 -6.2517 -3.7739 H 1 noname 0.0857 53 H7 8.0528 -3.9509 -0.3313 H 1 noname 0.0641 54 H8 10.0216 -4.6344 1.0372 H 1 noname 0.0667 55 H9 0.9186 4.2962 1.7089 H 1 noname 0.0493 56 H10 2.5191 3.1486 -1.5235 H 1 noname 0.0459 57 H11 2.1740 4.8280 -0.7329 H 1 noname 0.0459 58 H12 0.5324 -4.0037 -0.1470 H 1 noname 0.0474 59 H13 -2.8310 -2.0507 0.1675 H 1 noname 0.0465 60 H14 -2.1946 -2.8052 1.7768 H 1 noname 0.0465 61 H15 3.0101 5.4936 1.8231 H 1 noname 0.0582 62 H16 3.4476 4.1840 3.1106 H 1 noname 0.0582 63 H17 1.7276 1.6571 2.5279 H 1 noname 0.0247 64 H18 2.4828 2.8145 3.6497 H 1 noname 0.0247 65 H19 0.7169 2.8145 3.4263 H 1 noname 0.0247 66 H20 4.5247 2.9578 -0.4758 H 1 noname 0.0580 67 H21 4.4490 4.8414 -0.5781 H 1 noname 0.0580 68 H22 2.2288 -3.0242 0.7331 H 1 noname 0.0306 69 H23 1.1278 -1.9816 1.8579 H 1 noname 0.0306 70 H24 -1.6377 -4.6869 1.2244 H 1 noname 0.0306 71 H25 -0.0145 -5.6507 1.2539 H 1 noname 0.0306 72 H26 -3.0043 -0.4733 3.4647 H 1 noname 0.0260 73 H27 -3.6300 0.5715 2.1666 H 1 noname 0.0260 74 H28 -4.0041 -1.1687 2.1666 H 1 noname 0.0260 75 H29 -0.9561 -0.6388 3.4689 H 1 noname 0.0260 76 H30 -0.0748 -1.4845 2.1741 H 1 noname 0.0260 77 H31 -0.1665 0.2931 2.1741 H 1 noname 0.0260 78 H32 2.3530 -4.6953 2.3088 H 1 noname 0.0566 79 H33 2.4748 -3.1117 3.3294 H 1 noname 0.0566 80 H34 -1.0927 -3.6830 3.2723 H 1 noname 0.0566 81 H35 -0.7547 -5.5294 3.4746 H 1 noname 0.0566 82 H36 11.6568 -7.3153 1.7212 H 1 noname 0.0535 83 H37 10.6256 -7.8130 0.3585 H 1 noname 0.0535 84 H38 12.3583 -8.2203 0.3585 H 1 noname 0.0535 @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 28 22 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 30 37 1 40 30 38 1 41 31 32 1 42 32 39 1 43 32 40 1 44 33 41 1 45 34 42 1 46 36 42 1 47 37 43 1 48 38 44 1 49 41 45 1 50 43 46 1 51 44 46 1 52 4 47 1 53 5 48 1 54 6 49 1 55 9 50 1 56 12 51 1 57 19 52 1 58 20 53 1 59 27 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 34 61 1 67 34 62 1 68 35 63 1 69 35 64 1 70 35 65 1 71 36 66 1 72 36 67 1 73 37 68 1 74 37 69 1 75 38 70 1 76 38 71 1 77 39 72 1 78 39 73 1 79 39 74 1 80 40 75 1 81 40 76 1 82 40 77 1 83 43 78 1 84 43 79 1 85 44 80 1 86 44 81 1 87 45 82 1 88 45 83 1 89 45 84 1 @SUBSTRUCTURE 1 noname 1