@MOLECULE DB01630 82 84 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4248 -2.4924 -0.8810 S 1 noname -0.1130 2 O1 -1.4232 -1.2381 -0.8089 O.2 1 noname -0.1969 3 O2 0.6265 -2.1626 -2.0468 O.2 1 noname -0.1969 4 N1 0.5725 -2.7778 0.5797 N.3 1 noname 0.0169 5 C1 -1.3539 -3.9641 -1.1917 C.2 1 noname 0.0183 6 C2 1.8080 -3.6627 0.4459 C.3 1 noname 0.1056 7 C3 0.5798 -1.4780 1.3085 C.3 1 noname 0.0302 8 C4 -1.5655 -4.3210 -2.5576 C.2 1 noname 0.0209 9 C5 -1.7892 -4.7608 -0.0668 C.2 1 noname 0.0209 10 C6 1.6181 -5.0832 0.0251 C.2 1 noname 0.0921 11 C7 3.0752 -3.0597 -0.2126 C.3 1 noname -0.0215 12 C8 1.4502 -1.3671 2.5706 C.3 1 noname 0.0126 13 C9 -2.1627 -5.5879 -2.8199 C.2 1 noname -0.0112 14 C10 -2.3390 -6.0410 -0.3575 C.2 1 noname -0.0112 15 O3 1.7893 -5.9686 0.8980 O.2 1 noname -0.2758 16 N2 1.3715 -5.4931 -1.2426 N.3 1 noname 0.0171 17 C11 4.1844 -4.1132 -0.2433 C.3 1 noname -0.0607 18 C12 2.7482 -2.6217 -1.6416 C.3 1 noname -0.0607 19 N3 2.1392 -0.0683 2.6810 N.3 1 noname -0.2974 20 C13 -2.4876 -6.4409 -1.7221 C.2 1 noname 0.0079 21 O4 1.4111 -4.7761 -2.3370 O.3 1 noname -0.3185 22 C14 2.4899 -0.0331 4.1347 C.3 1 noname 0.0219 23 C15 3.2157 0.1420 1.6318 C.3 1 noname 0.0219 24 N4 -2.9757 -7.7093 -1.9343 N.3 1 noname -0.1357 25 C16 3.8140 0.7117 4.4433 C.3 1 noname 0.0595 26 C17 4.6547 -0.0922 2.1596 C.3 1 noname 0.0595 27 C18 -2.7447 -8.5708 -2.9825 C.2 1 noname 0.0829 28 O5 4.8878 0.5027 3.4720 O.3 1 noname -0.3786 29 O6 -1.7875 -8.2941 -3.7420 O.2 1 noname -0.2778 30 C19 -3.5324 -9.7452 -3.2046 C.2 1 noname -0.0193 31 C20 -3.1896 -10.5771 -4.3317 C.2 1 noname -0.0137 32 C21 -4.6296 -10.0685 -2.3315 C.2 1 noname -0.0137 33 C22 -3.9231 -11.7581 -4.5767 C.2 1 noname -0.0492 34 C23 -5.3758 -11.2559 -2.5650 C.2 1 noname -0.0492 35 C24 -4.9805 -12.0746 -3.6724 C.2 1 noname -0.0344 36 C25 -5.6827 -13.3347 -3.9232 C.3 1 noname 0.0088 37 C26 -5.0217 -14.5186 -3.1945 C.3 1 noname -0.0492 38 C27 -5.7920 -15.8006 -3.4986 C.3 1 noname -0.0532 39 C28 -5.1332 -16.9757 -2.7732 C.3 1 noname -0.0561 40 C29 -5.9055 -18.2609 -3.0780 C.3 1 noname -0.0654 41 H1 1.9874 -3.7391 1.5183 H 1 noname 0.0582 42 H2 1.0059 -0.7720 0.5956 H 1 noname 0.0458 43 H3 -0.4481 -1.3547 1.6495 H 1 noname 0.0458 44 H4 -1.2818 -3.6514 -3.3695 H 1 noname 0.0639 45 H5 -1.7059 -4.4096 0.9617 H 1 noname 0.0639 46 H6 3.4193 -2.1956 0.3557 H 1 noname 0.0318 47 H7 0.7738 -1.4063 3.4244 H 1 noname 0.0444 48 H8 2.2455 -2.1059 2.4709 H 1 noname 0.0444 49 H9 -2.3678 -5.8996 -3.8440 H 1 noname 0.0639 50 H10 -2.6417 -6.7048 0.4524 H 1 noname 0.0639 51 H11 1.1256 -6.4614 -1.3915 H 1 noname 0.1641 52 H12 4.4627 -4.3775 0.7769 H 1 noname 0.0234 53 H13 3.8274 -5.0015 -0.7643 H 1 noname 0.0234 54 H14 5.0532 -3.7109 -0.7643 H 1 noname 0.0234 55 H15 2.6049 -3.5023 -2.2677 H 1 noname 0.0234 56 H16 1.8358 -2.0253 -1.6390 H 1 noname 0.0234 57 H17 3.5709 -2.0253 -2.0361 H 1 noname 0.0234 58 H18 1.4386 -5.3580 -3.1000 H 1 noname 0.2380 59 H19 1.6934 0.5430 4.6057 H 1 noname 0.0454 60 H20 2.6479 -1.0746 4.4146 H 1 noname 0.0454 61 H21 3.0390 -0.6238 0.8766 H 1 noname 0.0454 62 H22 3.1570 1.1967 1.3626 H 1 noname 0.0454 63 H23 -3.5937 -8.0588 -1.2160 H 1 noname 0.1374 64 H24 3.5953 1.7777 4.3798 H 1 noname 0.0579 65 H25 4.2016 0.2892 5.3703 H 1 noname 0.0579 66 H26 4.7687 -1.1650 2.3151 H 1 noname 0.0579 67 H27 5.3323 0.4364 1.4891 H 1 noname 0.0579 68 H28 -2.3720 -10.3119 -5.0019 H 1 noname 0.0630 69 H29 -4.8939 -9.4176 -1.4981 H 1 noname 0.0630 70 H30 -3.6835 -12.3972 -5.4265 H 1 noname 0.0625 71 H31 -6.2142 -11.5266 -1.9232 H 1 noname 0.0625 72 H32 -6.6738 -13.2031 -3.4891 H 1 noname 0.0316 73 H33 -5.5758 -13.5157 -4.9928 H 1 noname 0.0316 74 H34 -4.0285 -14.6420 -3.6263 H 1 noname 0.0270 75 H35 -5.1323 -14.3346 -2.1258 H 1 noname 0.0270 76 H36 -6.7853 -15.6800 -3.0662 H 1 noname 0.0266 77 H37 -5.6816 -15.9874 -4.5667 H 1 noname 0.0266 78 H38 -4.1399 -17.0954 -3.2057 H 1 noname 0.0264 79 H39 -5.2436 -16.7881 -1.7052 H 1 noname 0.0264 80 H40 -6.1943 -18.7415 -2.1433 H 1 noname 0.0230 81 H41 -6.7990 -18.0199 -3.6539 H 1 noname 0.0230 82 H42 -5.2733 -18.9367 -3.6539 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 10 16 1 16 11 17 1 17 11 18 1 18 12 19 1 19 13 20 2 20 14 20 1 21 16 21 1 22 19 22 1 23 19 23 1 24 20 24 1 25 22 25 1 26 23 26 1 27 24 27 1 28 25 28 1 29 26 28 1 30 27 29 2 31 27 30 1 32 30 31 2 33 30 32 1 34 31 33 1 35 32 34 2 36 33 35 2 37 34 35 1 38 35 36 1 39 36 37 1 40 37 38 1 41 38 39 1 42 39 40 1 43 6 41 1 44 7 42 1 45 7 43 1 46 8 44 1 47 9 45 1 48 11 46 1 49 12 47 1 50 12 48 1 51 13 49 1 52 14 50 1 53 16 51 1 54 17 52 1 55 17 53 1 56 17 54 1 57 18 55 1 58 18 56 1 59 18 57 1 60 21 58 1 61 22 59 1 62 22 60 1 63 23 61 1 64 23 62 1 65 24 63 1 66 25 64 1 67 25 65 1 68 26 66 1 69 26 67 1 70 31 68 1 71 32 69 1 72 33 70 1 73 34 71 1 74 36 72 1 75 36 73 1 76 37 74 1 77 37 75 1 78 38 76 1 79 38 77 1 80 39 78 1 81 39 79 1 82 40 80 1 83 40 81 1 84 40 82 1 @SUBSTRUCTURE 1 noname 1