@MOLECULE DB00947 88 91 1 SMALL USER_CHARGES @ATOM 1 S1 10.1090 11.2647 -0.4043 S.2 1 noname 0.1494 2 O1 11.1942 11.9969 -1.3066 O.2 1 noname -0.3163 3 C1 10.4785 9.5046 -0.3309 C.3 1 noname 0.0063 4 C2 8.4741 11.5053 -1.1180 C.3 1 noname 0.0060 5 C3 11.8681 9.3001 0.2758 C.3 1 noname -0.0403 6 C4 7.4299 10.8007 -0.2497 C.3 1 noname -0.0464 7 C5 12.1822 7.8040 0.3382 C.3 1 noname 0.0209 8 C6 6.0402 11.0052 -0.8564 C.3 1 noname -0.0529 9 C7 13.5719 7.5995 0.9449 C.3 1 noname 0.3412 10 C8 4.9960 10.3006 0.0119 C.3 1 noname -0.0533 11 F1 14.5076 8.2308 0.1668 F 1 noname -0.1963 12 F2 13.5998 8.1255 2.2106 F 1 noname -0.1963 13 C9 13.8860 6.1033 1.0073 C.3 1 noname 0.4528 14 C10 3.6063 10.5051 -0.5948 C.3 1 noname -0.0533 15 F3 15.1312 5.9201 1.5509 F 1 noname -0.1649 16 F4 12.9502 5.4720 1.7853 F 1 noname -0.1649 17 F5 13.8580 5.5773 -0.2585 F 1 noname -0.1649 18 C11 2.5621 9.8005 0.2735 C.3 1 noname -0.0533 19 C12 1.1724 10.0050 -0.3332 C.3 1 noname -0.0533 20 C13 0.1282 9.3004 0.5351 C.3 1 noname -0.0530 21 C14 -1.2615 9.5049 -0.0716 C.3 1 noname -0.0498 22 C15 -2.3122 8.7960 0.8021 C.3 1 noname -0.0336 23 C16 -2.1994 7.2489 1.0158 C.3 1 noname -0.0279 24 C17 -2.4339 9.5391 2.1612 C.3 1 noname 0.0099 25 C18 -3.0085 6.5812 2.2135 C.3 1 noname 0.0130 26 C19 -1.2890 6.1726 0.3177 C.3 1 noname -0.0297 27 C20 -3.5170 8.9660 3.0036 C.2 1 noname -0.0485 28 C21 -3.8084 7.5446 3.0434 C.2 1 noname -0.0705 29 C22 -3.7512 5.2565 1.8179 C.3 1 noname -0.0454 30 C23 -2.1112 4.9299 -0.1249 C.3 1 noname -0.0033 31 C24 -0.2254 6.4387 -0.7646 C.3 1 noname -0.0470 32 C25 -4.2630 9.8897 3.7983 C.2 1 noname -0.0368 33 C26 -4.8416 7.0688 3.9311 C.2 1 noname -0.0541 34 C27 -2.7830 4.2765 1.1162 C.3 1 noname -0.0445 35 C28 -0.9166 4.0904 -0.5763 C.3 1 noname 0.0598 36 C29 -3.1859 5.0925 -1.2435 C.3 1 noname -0.0569 37 C30 0.0893 5.0248 -1.2865 C.3 1 noname -0.0261 38 C31 -5.2976 9.3801 4.6347 C.2 1 noname -0.0098 39 C32 -5.5862 7.9903 4.7089 C.2 1 noname -0.0411 40 O2 -1.2505 2.9218 -1.3191 O.3 1 noname -0.3924 41 O3 -6.0245 10.2416 5.3777 O.3 1 noname -0.2870 42 H1 9.8085 9.0220 0.3807 H 1 noname 0.0346 43 H2 10.5740 9.1109 -1.3428 H 1 noname 0.0346 44 H3 8.2009 12.5585 -1.0534 H 1 noname 0.0346 45 H4 8.4147 10.9844 -2.0737 H 1 noname 0.0346 46 H5 12.5827 9.7429 -0.4180 H 1 noname 0.0273 47 H6 11.8172 9.6541 1.3055 H 1 noname 0.0273 48 H7 7.6433 9.7332 -0.3048 H 1 noname 0.0271 49 H8 7.4295 11.3073 0.7154 H 1 noname 0.0271 50 H9 11.4677 7.3611 1.0320 H 1 noname 0.0331 51 H10 12.2332 7.4499 -0.6914 H 1 noname 0.0331 52 H11 5.8268 12.0727 -0.8013 H 1 noname 0.0267 53 H12 6.0406 10.4986 -1.8215 H 1 noname 0.0267 54 H13 5.2094 9.2331 -0.0432 H 1 noname 0.0266 55 H14 4.9956 10.8072 0.9770 H 1 noname 0.0266 56 H15 3.3929 11.5726 -0.5397 H 1 noname 0.0266 57 H16 3.6067 9.9985 -1.5599 H 1 noname 0.0266 58 H17 2.7755 8.7330 0.2184 H 1 noname 0.0266 59 H18 2.5617 10.3071 1.2386 H 1 noname 0.0266 60 H19 0.9590 11.0725 -0.2781 H 1 noname 0.0266 61 H20 1.1728 9.4984 -1.2983 H 1 noname 0.0266 62 H21 0.3416 8.2330 0.4800 H 1 noname 0.0266 63 H22 0.1278 9.8070 1.5002 H 1 noname 0.0266 64 H23 -1.4726 10.5729 -0.0167 H 1 noname 0.0269 65 H24 -1.2588 8.9988 -1.0369 H 1 noname 0.0269 66 H25 -3.2147 8.8784 0.1964 H 1 noname 0.0309 67 H26 -2.1629 7.8663 0.1182 H 1 noname 0.0315 68 H27 -1.5101 9.3567 2.7103 H 1 noname 0.0319 69 H28 -2.7448 10.5604 1.9417 H 1 noname 0.0319 70 H29 -2.2831 6.2783 2.9686 H 1 noname 0.0355 71 H30 -0.6065 6.0711 1.1615 H 1 noname 0.0312 72 H31 -4.0521 4.7745 2.7480 H 1 noname 0.0273 73 H32 -4.5027 5.5265 1.0760 H 1 noname 0.0273 74 H33 -0.6942 7.0023 -1.5712 H 1 noname 0.0270 75 H34 0.6679 6.8273 -0.2757 H 1 noname 0.0270 76 H35 -4.0478 10.9578 3.7673 H 1 noname 0.0653 77 H36 -5.0615 6.0045 4.0148 H 1 noname 0.0626 78 H37 -1.9838 4.0747 1.8293 H 1 noname 0.0273 79 H38 -3.3972 3.4584 0.7399 H 1 noname 0.0273 80 H39 -0.4723 3.5757 0.2756 H 1 noname 0.0605 81 H40 -3.5105 4.1084 -1.5814 H 1 noname 0.0237 82 H41 -4.0409 5.6415 -0.8489 H 1 noname 0.0237 83 H42 -2.7574 5.6415 -2.0821 H 1 noname 0.0237 84 H43 -0.1395 5.0091 -2.3521 H 1 noname 0.0293 85 H44 1.0883 4.7609 -0.9396 H 1 noname 0.0293 86 H45 -6.3799 7.6305 5.3636 H 1 noname 0.0650 87 H46 -1.4551 2.2054 -0.7137 H 1 noname 0.2104 88 H47 -5.8755 10.0651 6.3095 H 1 noname 0.2181 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 9 13 1 13 10 14 1 14 13 15 1 15 13 16 1 16 13 17 1 17 14 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 22 21 1 22 22 23 1 23 22 24 1 24 23 25 1 25 23 26 1 26 24 27 1 27 25 28 1 28 25 29 1 29 26 30 1 30 26 31 1 31 27 32 1 32 27 28 2 33 28 33 1 34 29 34 1 35 30 35 1 36 30 36 1 37 30 34 1 38 31 37 1 39 32 38 2 40 33 39 2 41 35 40 1 42 35 37 1 43 38 41 1 44 38 39 1 45 3 42 1 46 3 43 1 47 4 44 1 48 4 45 1 49 5 46 1 50 5 47 1 51 6 48 1 52 6 49 1 53 7 50 1 54 7 51 1 55 8 52 1 56 8 53 1 57 10 54 1 58 10 55 1 59 14 56 1 60 14 57 1 61 18 58 1 62 18 59 1 63 19 60 1 64 19 61 1 65 20 62 1 66 20 63 1 67 21 64 1 68 21 65 1 69 22 66 1 70 23 67 1 71 24 68 1 72 24 69 1 73 25 70 1 74 26 71 1 75 29 72 1 76 29 73 1 77 31 74 1 78 31 75 1 79 32 76 1 80 33 77 1 81 34 78 1 82 34 79 1 83 35 80 1 84 36 81 1 85 36 82 1 86 36 83 1 87 37 84 1 88 37 85 1 89 39 86 1 90 40 87 1 91 41 88 1 @SUBSTRUCTURE 1 noname 1