@MOLECULE 178470 70 74 1 SMALL USER_CHARGES @ATOM 1 F1 3.7471 5.2600 4.3885 F 1 noname -0.1580 2 C1 4.0432 5.4621 3.1378 C.2 1 noname 0.0539 3 C2 5.1150 6.2806 2.8009 C.2 1 noname 0.0417 4 C3 3.2878 4.8596 2.1386 C.2 1 noname 0.0296 5 N1 5.8432 6.8614 3.7642 N.3 1 noname -0.1227 6 C4 5.4313 6.4965 1.4647 C.2 1 noname -0.0114 7 C5 3.6042 5.0755 0.8024 C.2 1 noname -0.0140 8 C6 6.4327 8.0433 3.5378 C.2 1 noname 0.0398 9 C7 4.6760 5.8939 0.4655 C.2 1 noname -0.0241 10 C8 2.8488 4.4729 -0.1968 C.2 1 noname 0.0741 11 O1 7.1120 8.5852 4.4364 O.2 1 noname -0.2744 12 N2 6.2941 8.6443 2.3482 N.3 1 noname -0.0585 13 N3 2.2416 3.2690 0.0175 N.2 1 noname -0.2341 14 C9 2.6927 5.0913 -1.4539 C.2 1 noname 0.0434 15 C10 6.9145 9.8879 2.1100 C.3 1 noname 0.0011 16 C11 1.5017 2.6250 -0.9264 C.2 1 noname 0.1044 17 C12 3.3482 6.4094 -1.6683 C.2 1 noname 0.0385 18 C13 1.9513 4.3918 -2.4570 C.2 1 noname 0.1078 19 C14 6.6001 10.3502 0.6858 C.3 1 noname -0.0521 20 N4 1.3626 3.1911 -2.1657 N.2 1 noname -0.2053 21 N5 0.8479 1.4571 -0.6062 N.3 1 noname -0.0489 22 O2 4.5542 6.6208 -1.4167 O.2 1 noname -0.2883 23 N6 2.4338 7.4555 -2.2111 N.3 1 noname -0.0608 24 O3 1.7954 4.8399 -3.7565 O.3 1 noname -0.2253 25 C15 -0.2022 1.4599 0.3667 C.3 1 noname 0.0412 26 C16 0.9111 0.1700 -1.2568 C.3 1 noname 0.0412 27 C17 2.0980 7.2831 -3.6486 C.3 1 noname 0.0353 28 C18 1.9319 8.5156 -1.4286 C.3 1 noname 0.0034 29 C19 1.1169 6.1079 -3.8858 C.3 1 noname 0.0843 30 C20 0.2498 0.5143 1.5489 C.3 1 noname 0.0628 31 C21 -1.3268 0.8683 -0.5291 C.3 1 noname -0.0332 32 C22 1.3831 -0.9063 -0.1913 C.3 1 noname 0.0628 33 C23 -0.5937 0.0064 -1.5964 C.3 1 noname -0.0332 34 C24 0.6113 8.0918 -0.7826 C.3 1 noname -0.0519 35 C25 0.5130 6.2226 -5.2869 C.3 1 noname -0.0342 36 C26 0.0561 6.1710 -2.7851 C.3 1 noname -0.0342 37 O4 0.5795 -0.8220 1.0403 O.3 1 noname -0.3780 38 H1 2.4474 4.2178 2.4029 H 1 noname 0.0660 39 H2 5.9477 6.4085 4.6608 H 1 noname 0.1386 40 H3 6.2718 7.1383 1.2005 H 1 noname 0.0640 41 H4 4.9241 6.0632 -0.5823 H 1 noname 0.0630 42 H5 5.7371 8.1727 1.6500 H 1 noname 0.1323 43 H6 6.4432 10.5831 2.8047 H 1 noname 0.0430 44 H7 7.9850 9.6935 2.1756 H 1 noname 0.0430 45 H8 6.4585 9.4803 0.0444 H 1 noname 0.0243 46 H9 5.6899 10.9498 0.6910 H 1 noname 0.0243 47 H10 7.4280 10.9498 0.3074 H 1 noname 0.0243 48 H11 -0.4403 2.4314 0.7997 H 1 noname 0.0496 49 H12 1.5898 0.1409 -2.1092 H 1 noname 0.0496 50 H13 1.5755 8.1957 -3.9352 H 1 noname 0.0465 51 H14 3.0363 7.0166 -4.1351 H 1 noname 0.0465 52 H15 2.6660 8.6621 -0.6363 H 1 noname 0.0433 53 H16 1.7225 9.3204 -2.1333 H 1 noname 0.0433 54 H17 1.1839 0.9060 1.9516 H 1 noname 0.0583 55 H18 -0.6076 0.3673 2.2056 H 1 noname 0.0583 56 H19 -1.9208 0.1946 0.0885 H 1 noname 0.0284 57 H20 -1.8070 1.6982 -1.0475 H 1 noname 0.0284 58 H21 1.1713 -1.8940 -0.6009 H 1 noname 0.0583 59 H22 2.3974 -0.6488 0.1138 H 1 noname 0.0583 60 H23 -0.7668 0.4621 -2.5713 H 1 noname 0.0284 61 H24 -0.8622 -1.0363 -1.4268 H 1 noname 0.0284 62 H25 0.7108 8.1237 0.3023 H 1 noname 0.0243 63 H26 -0.1809 8.7722 -1.0950 H 1 noname 0.0243 64 H27 0.3630 7.0774 -1.0950 H 1 noname 0.0243 65 H28 0.3391 5.2251 -5.6904 H 1 noname 0.0260 66 H29 -0.4324 6.7623 -5.2320 H 1 noname 0.0260 67 H30 1.2022 6.7623 -5.9365 H 1 noname 0.0260 68 H31 -0.2252 5.1592 -2.4932 H 1 noname 0.0260 69 H32 0.4597 6.6994 -1.9214 H 1 noname 0.0260 70 H33 -0.8219 6.6994 -3.1566 H 1 noname 0.0260 @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 1 20 16 20 2 21 16 21 1 22 17 22 2 23 17 23 1 24 18 24 1 25 18 20 1 26 21 25 1 27 21 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 25 31 1 33 26 32 1 34 26 33 1 35 27 29 1 36 28 34 1 37 29 35 1 38 29 36 1 39 30 37 1 40 31 33 1 41 32 37 1 42 4 38 1 43 5 39 1 44 6 40 1 45 9 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 19 45 1 50 19 46 1 51 19 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 36 70 1 @SUBSTRUCTURE 1 noname 1