@MOLECULE DB03837 74 76 1 SMALL USER_CHARGES @ATOM 1 S1 -1.9403 -5.2185 1.0989 S 1 noname -0.0784 2 O1 -0.3819 -5.4344 1.4057 O.2 1 noname -0.2029 3 O2 -2.2866 -6.0079 -0.2648 O.2 1 noname -0.2029 4 C1 -2.3200 -3.4902 0.9526 C.2 1 noname 0.0141 5 C2 -2.8992 -5.8909 2.3845 C.2 1 noname 0.0900 6 C3 -2.7611 -2.7928 2.1305 C.2 1 noname 0.0097 7 C4 -2.2045 -2.8251 -0.3137 C.2 1 noname 0.0097 8 C5 -2.6596 -7.1058 2.8825 C.2 1 noname 0.0011 9 C6 -3.0977 -1.4076 2.0456 C.2 1 noname -0.0377 10 C7 -2.5372 -1.4364 -0.4032 C.2 1 noname -0.0377 11 C8 -3.4549 -7.7255 3.9161 C.3 1 noname 0.0338 12 C9 -2.9777 -0.7539 0.7783 C.2 1 noname -0.0298 13 N1 -2.9385 -9.0790 4.1566 N.3 1 noname -0.0699 14 C10 -4.8971 -7.8444 3.3961 C.3 1 noname -0.0296 15 C11 -1.9576 -9.0019 5.2312 C.2 1 noname 0.0480 16 C12 -5.9240 -8.5324 4.3217 C.3 1 noname -0.0261 17 O3 -1.6404 -7.9355 5.8012 O.2 1 noname -0.2903 18 C13 -1.3499 -10.3777 5.5931 C.3 1 noname 0.0893 19 C14 -7.2556 -8.8804 3.7745 C.2 1 noname -0.0549 20 N2 -0.3831 -10.1399 6.6536 N.3 1 noname -0.0634 21 C15 -0.5967 -10.9801 4.3828 C.3 1 noname -0.0264 22 C16 -8.1591 -9.4923 4.7060 C.2 1 noname -0.0572 23 C17 -7.6676 -8.6416 2.4054 C.2 1 noname -0.0572 24 C18 -0.8764 -10.5828 7.9984 C.2 1 noname -0.0322 25 C19 -0.0086 -12.3378 4.7724 C.3 1 noname -0.0451 26 C20 -9.4781 -9.8619 4.2900 C.2 1 noname -0.0605 27 C21 -8.9768 -9.0049 1.9814 C.2 1 noname -0.0605 28 O4 -1.7009 -11.5192 8.0748 O.2 1 noname -0.2912 29 N3 -0.3955 -9.9198 9.2494 N.3 1 noname -0.0593 30 C22 0.7361 -12.9333 3.5759 C.3 1 noname -0.0627 31 C23 -1.1377 -13.2814 5.1915 C.3 1 noname -0.0627 32 C24 -9.8620 -9.6089 2.9361 C.2 1 noname -0.0616 33 C25 -0.2916 -11.0198 10.2732 C.3 1 noname 0.0307 34 C26 0.7620 -8.9537 9.0773 C.3 1 noname 0.0307 35 C27 1.0210 -11.0524 11.1494 C.3 1 noname 0.0600 36 C28 1.6387 -8.8246 10.3554 C.3 1 noname 0.0600 37 O5 2.0862 -10.1511 10.6888 O.3 1 noname -0.3786 38 H1 -3.7513 -5.5053 2.9443 H 1 noname 0.0783 39 H2 -2.8401 -3.3127 3.0852 H 1 noname 0.0639 40 H3 -1.8681 -3.3682 -1.1969 H 1 noname 0.0639 41 H4 -1.7975 -7.6016 2.4364 H 1 noname 0.0602 42 H5 -3.4377 -0.8628 2.9263 H 1 noname 0.0623 43 H6 -2.4565 -0.9084 -1.3533 H 1 noname 0.0623 44 H7 -3.3644 -7.1338 4.8271 H 1 noname 0.0514 45 H8 -3.2316 0.3040 0.7104 H 1 noname 0.0622 46 H9 -3.2111 -9.9191 3.6667 H 1 noname 0.1316 47 H10 -5.2467 -6.8170 3.2947 H 1 noname 0.0289 48 H11 -4.8289 -8.4861 2.5177 H 1 noname 0.0289 49 H12 -5.4875 -9.4973 4.5793 H 1 noname 0.0316 50 H13 -6.1453 -7.8077 5.1053 H 1 noname 0.0316 51 H14 -2.1134 -11.0718 5.9443 H 1 noname 0.0567 52 H15 0.5184 -9.7197 6.4781 H 1 noname 0.1332 53 H16 -1.3401 -11.1735 3.6094 H 1 noname 0.0290 54 H17 0.2480 -10.3234 4.1747 H 1 noname 0.0290 55 H18 -7.8426 -9.6769 5.7326 H 1 noname 0.0625 56 H19 -6.9863 -8.1844 1.6878 H 1 noname 0.0625 57 H20 0.6843 -12.2085 5.6039 H 1 noname 0.0298 58 H21 -10.1746 -10.3256 4.9886 H 1 noname 0.0622 59 H22 -9.2928 -8.8256 0.9537 H 1 noname 0.0622 60 H23 0.7016 -14.0214 3.6313 H 1 noname 0.0233 61 H24 0.2630 -12.6014 2.6517 H 1 noname 0.0233 62 H25 1.7742 -12.6014 3.5922 H 1 noname 0.0233 63 H26 -1.1899 -13.3249 6.2793 H 1 noname 0.0233 64 H27 -2.0845 -12.9128 4.7968 H 1 noname 0.0233 65 H28 -0.9431 -14.2786 4.7968 H 1 noname 0.0233 66 H29 -10.8673 -9.8869 2.6199 H 1 noname 0.0622 67 H30 -1.1119 -10.8221 10.9632 H 1 noname 0.0460 68 H31 -0.2849 -11.9359 9.6827 H 1 noname 0.0460 69 H32 1.3981 -9.3931 8.3089 H 1 noname 0.0460 70 H33 0.3063 -7.9770 8.9146 H 1 noname 0.0460 71 H34 0.7561 -10.6728 12.1362 H 1 noname 0.0580 72 H35 1.4495 -12.0493 11.0461 H 1 noname 0.0580 73 H36 2.5355 -8.2576 10.1057 H 1 noname 0.0580 74 H37 1.0036 -8.5040 11.1813 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 12 1 13 11 13 1 14 11 14 1 15 13 15 1 16 14 16 1 17 15 17 2 18 15 18 1 19 16 19 1 20 18 20 1 21 18 21 1 22 19 22 2 23 19 23 1 24 20 24 1 25 21 25 1 26 22 26 1 27 23 27 2 28 24 28 2 29 24 29 1 30 25 30 1 31 25 31 1 32 26 32 2 33 27 32 1 34 29 33 1 35 29 34 1 36 33 35 1 37 34 36 1 38 35 37 1 39 36 37 1 40 5 38 1 41 6 39 1 42 7 40 1 43 8 41 1 44 9 42 1 45 10 43 1 46 11 44 1 47 12 45 1 48 13 46 1 49 14 47 1 50 14 48 1 51 16 49 1 52 16 50 1 53 18 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 22 55 1 58 23 56 1 59 25 57 1 60 26 58 1 61 27 59 1 62 30 60 1 63 30 61 1 64 30 62 1 65 31 63 1 66 31 64 1 67 31 65 1 68 32 66 1 69 33 67 1 70 33 68 1 71 34 69 1 72 34 70 1 73 35 71 1 74 35 72 1 75 36 73 1 76 36 74 1 @SUBSTRUCTURE 1 noname 1