@MOLECULE DB02261 89 88 1 SMALL USER_CHARGES @ATOM 1 P1 5.8481 -4.3189 1.7597 P 1 noname -0.1425 2 O1 5.2934 -5.6416 1.8877 O.2 1 noname -0.3668 3 O2 5.4794 -3.7388 0.3816 O.3 1 noname -0.2516 4 O3 7.3806 -4.3899 1.8935 O.3 1 noname -0.2489 5 O4 5.2775 -3.4136 2.8671 O.3 1 noname -0.3668 6 C1 6.0265 -2.4345 0.2554 C.3 1 noname 0.0790 7 C2 7.7206 -4.9248 3.1642 C.3 1 noname 0.0977 8 C3 5.6602 -1.8581 -1.1138 C.3 1 noname 0.1137 9 C4 9.2432 -4.9953 3.2971 C.3 1 noname 0.0135 10 O5 6.1863 -2.6929 -2.1349 O.3 1 noname -0.2022 11 C5 6.2496 -0.4528 -1.2498 C.3 1 noname 0.0758 12 N1 9.5932 -5.5460 4.6054 N.4 1 noname 0.0079 13 C6 5.3556 -3.2756 -3.0252 C.2 1 noname 0.1405 14 O6 5.9097 0.0821 -2.5205 O.3 1 noname -0.3785 15 C7 11.0481 -5.6134 4.7324 C.3 1 noname -0.0214 16 C8 9.0514 -4.6865 5.6567 C.3 1 noname -0.0214 17 C9 9.0299 -6.8889 4.7354 C.3 1 noname -0.0214 18 O7 5.8187 -4.0105 -3.9241 O.2 1 noname -0.2548 19 C10 3.9161 -3.0475 -2.9383 C.3 1 noname 0.0220 20 C11 6.4567 1.3864 -2.6467 C.3 1 noname 0.0468 21 C12 6.0904 1.9628 -4.0158 C.3 1 noname -0.0296 22 C13 6.6798 3.3682 -4.1518 C.3 1 noname -0.0511 23 C14 6.3136 3.9445 -5.5210 C.3 1 noname -0.0532 24 C15 6.9030 5.3499 -5.6570 C.3 1 noname -0.0533 25 C16 6.5367 5.9262 -7.0261 C.3 1 noname -0.0533 26 C17 7.1261 7.3316 -7.1621 C.3 1 noname -0.0533 27 C18 6.7598 7.9079 -8.5312 C.3 1 noname -0.0533 28 C19 7.3492 9.3133 -8.6672 C.3 1 noname -0.0533 29 C20 6.9830 9.8896 -10.0364 C.3 1 noname -0.0533 30 C21 7.5724 11.2950 -10.1724 C.3 1 noname -0.0533 31 C22 7.2061 11.8714 -11.5415 C.3 1 noname -0.0533 32 C23 7.7955 13.2767 -11.6775 C.3 1 noname -0.0533 33 C24 7.4292 13.8531 -13.0467 C.3 1 noname -0.0535 34 C25 8.0186 15.2584 -13.1827 C.3 1 noname -0.0561 35 C26 7.6524 15.8348 -14.5518 C.3 1 noname -0.0654 36 H1 5.5289 -1.8354 1.0180 H 1 noname 0.0593 37 H2 7.1077 -2.5683 0.2871 H 1 noname 0.0593 38 H3 7.3512 -4.2024 3.8921 H 1 noname 0.0633 39 H4 7.3342 -5.9440 3.1635 H 1 noname 0.0633 40 H5 4.5812 -1.8539 -1.2682 H 1 noname 0.0658 41 H6 9.6044 -5.7146 2.5622 H 1 noname 0.0964 42 H7 9.6214 -3.9730 3.2908 H 1 noname 0.0964 43 H8 5.7571 0.1918 -0.5217 H 1 noname 0.0594 44 H9 7.3360 -0.5411 -1.2526 H 1 noname 0.0594 45 H10 11.3204 -5.6260 5.7878 H 1 noname 0.0902 46 H11 11.4131 -6.5212 4.2521 H 1 noname 0.0902 47 H12 11.4954 -4.7431 4.2521 H 1 noname 0.0902 48 H13 8.6401 -5.3042 6.4551 H 1 noname 0.0902 49 H14 9.8463 -4.0573 6.0571 H 1 noname 0.0902 50 H15 8.2640 -4.0573 5.2418 H 1 noname 0.0902 51 H16 8.9253 -7.1384 5.7913 H 1 noname 0.0902 52 H17 8.0516 -6.9205 4.2559 H 1 noname 0.0902 53 H18 9.6930 -7.6090 4.2559 H 1 noname 0.0902 54 H19 3.6184 -3.0003 -1.8908 H 1 noname 0.0336 55 H20 3.6670 -2.1069 -3.4296 H 1 noname 0.0336 56 H21 3.3884 -3.8650 -3.4296 H 1 noname 0.0336 57 H22 5.9591 1.9855 -1.8841 H 1 noname 0.0566 58 H23 7.5380 1.2526 -2.6150 H 1 noname 0.0566 59 H24 6.5850 1.3406 -4.7617 H 1 noname 0.0290 60 H25 5.0062 2.0735 -4.0308 H 1 noname 0.0290 61 H26 6.1852 3.9903 -3.4060 H 1 noname 0.0267 62 H27 7.7641 3.2574 -4.1369 H 1 noname 0.0267 63 H28 6.8082 3.3223 -6.2668 H 1 noname 0.0266 64 H29 5.2293 4.0552 -5.5359 H 1 noname 0.0266 65 H30 6.4083 5.9721 -4.9111 H 1 noname 0.0266 66 H31 7.9872 5.2391 -5.6420 H 1 noname 0.0266 67 H32 7.0313 5.3040 -7.7720 H 1 noname 0.0266 68 H33 5.4524 6.0370 -7.0411 H 1 noname 0.0266 69 H34 6.6315 7.9538 -6.4162 H 1 noname 0.0266 70 H35 8.2104 7.2208 -7.1471 H 1 noname 0.0266 71 H36 7.2545 7.2857 -9.2771 H 1 noname 0.0266 72 H37 5.6756 8.0187 -8.5462 H 1 noname 0.0266 73 H38 6.8546 9.9355 -7.9214 H 1 noname 0.0266 74 H39 8.4335 9.2026 -8.6523 H 1 noname 0.0266 75 H40 7.4776 9.2675 -10.7822 H 1 noname 0.0266 76 H41 5.8987 10.0004 -10.0513 H 1 noname 0.0266 77 H42 7.0777 11.9172 -9.4265 H 1 noname 0.0266 78 H43 8.6566 11.1843 -10.1574 H 1 noname 0.0266 79 H44 7.7007 11.2492 -12.2874 H 1 noname 0.0266 80 H45 6.1218 11.9821 -11.5565 H 1 noname 0.0266 81 H46 7.3009 13.8989 -10.9316 H 1 noname 0.0266 82 H47 8.8798 13.1660 -11.6626 H 1 noname 0.0266 83 H48 7.9239 13.2309 -13.7925 H 1 noname 0.0266 84 H49 6.3450 13.9638 -13.0616 H 1 noname 0.0266 85 H50 7.5240 15.8806 -12.4368 H 1 noname 0.0264 86 H51 9.1029 15.1477 -13.1677 H 1 noname 0.0264 87 H52 7.4653 15.0197 -15.2509 H 1 noname 0.0230 88 H53 6.7557 16.4476 -14.4599 H 1 noname 0.0230 89 H54 8.4752 16.4476 -14.9199 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 12 17 1 17 13 18 2 18 13 19 1 19 14 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 25 26 1 26 26 27 1 27 27 28 1 28 28 29 1 29 29 30 1 30 30 31 1 31 31 32 1 32 32 33 1 33 33 34 1 34 34 35 1 35 6 36 1 36 6 37 1 37 7 38 1 38 7 39 1 39 8 40 1 40 9 41 1 41 9 42 1 42 11 43 1 43 11 44 1 44 15 45 1 45 15 46 1 46 15 47 1 47 16 48 1 48 16 49 1 49 16 50 1 50 17 51 1 51 17 52 1 52 17 53 1 53 19 54 1 54 19 55 1 55 19 56 1 56 20 57 1 57 20 58 1 58 21 59 1 59 21 60 1 60 22 61 1 61 22 62 1 62 23 63 1 63 23 64 1 64 24 65 1 65 24 66 1 66 25 67 1 67 25 68 1 68 26 69 1 69 26 70 1 70 27 71 1 71 27 72 1 72 28 73 1 73 28 74 1 74 29 75 1 75 29 76 1 76 30 77 1 77 30 78 1 78 31 79 1 79 31 80 1 80 32 81 1 81 32 82 1 82 33 83 1 83 33 84 1 84 34 85 1 85 34 86 1 86 35 87 1 87 35 88 1 88 35 89 1 @SUBSTRUCTURE 1 noname 1