@MOLECULE DB01908 81 84 1 SMALL USER_CHARGES @ATOM 1 P1 6.7528 12.9214 3.1347 P 1 noname -0.0320 2 O1 6.0241 14.2059 3.2120 O.2 1 noname -0.2342 3 O2 8.1562 13.2091 3.8241 O.3 1 noname -0.1943 4 O3 6.0254 11.8874 4.0484 O.3 1 noname -0.1943 5 C1 7.0242 12.3451 1.6015 C.2 1 noname 0.0361 6 C2 7.3684 10.9785 1.2506 C.2 1 noname 0.0588 7 C3 6.9662 13.3256 0.5783 C.2 1 noname 0.0165 8 O4 7.6902 9.9680 2.1305 O.3 1 noname -0.2557 9 C4 7.5673 10.5830 -0.1047 C.2 1 noname -0.0079 10 C5 7.2263 12.9473 -0.7612 C.2 1 noname -0.0430 11 C6 6.5510 9.2805 2.6739 C.3 1 noname 0.1390 12 C7 7.4773 11.5865 -1.0848 C.2 1 noname -0.0193 13 C8 7.2426 14.0177 -1.8061 C.3 1 noname 0.0026 14 C9 7.0034 8.2361 3.5883 C.2 1 noname 0.1487 15 C10 7.6230 13.6875 -3.2772 C.3 1 noname 0.1202 16 O5 6.6539 8.2614 4.7881 O.2 1 noname -0.2461 17 O6 7.7993 7.2430 3.1378 O.3 1 noname -0.2113 18 N1 8.8809 13.1451 -3.4194 N.2 1 noname -0.2244 19 C11 7.5998 14.8450 -4.1310 C.2 1 noname 0.0342 20 C12 9.0608 11.9943 -3.9630 C.2 1 noname 0.0192 21 O7 8.4357 15.8578 -3.9636 O.3 1 noname -0.2581 22 N2 6.7966 14.7459 -5.1110 N.2 1 noname -0.2134 23 O8 8.0256 11.3022 -4.4010 O.3 1 noname -0.2659 24 C13 10.3823 11.4639 -4.0933 C.3 1 noname -0.0002 25 C14 6.5776 15.6407 -6.1455 C.3 1 noname 0.1260 26 C15 5.1710 16.0642 -6.0503 C.2 1 noname 0.0557 27 C16 6.9038 14.9915 -7.5188 C.3 1 noname -0.0219 28 O9 4.9095 17.2918 -5.9742 O.2 1 noname -0.2864 29 N3 4.1547 15.1581 -6.0144 N.3 1 noname -0.0590 30 C17 6.2414 13.6158 -7.8424 C.3 1 noname -0.0495 31 C18 3.7696 14.5558 -7.2670 C.3 1 noname 0.0062 32 C19 3.7743 14.6999 -4.7037 C.3 1 noname 0.0309 33 C20 4.7008 13.3880 -7.6946 C.3 1 noname -0.0398 34 C21 2.5288 13.9508 -4.5459 C.2 1 noname -0.0470 35 C22 1.3556 14.7465 -4.4646 C.2 1 noname -0.0485 36 C23 2.5660 12.5289 -4.4765 C.2 1 noname -0.0485 37 C24 0.1292 14.0577 -4.3126 C.2 1 noname -0.0450 38 C25 1.3146 11.8680 -4.3269 C.2 1 noname -0.0450 39 C26 0.0703 12.6137 -4.2491 C.2 1 noname -0.0401 40 C27 -1.2258 11.9361 -4.1187 C.2 1 noname -0.0409 41 C28 -1.3214 10.4863 -4.0551 C.2 1 noname -0.0477 42 C29 -2.4766 12.6779 -4.0314 C.2 1 noname -0.0477 43 C30 -2.5632 9.8103 -3.8873 C.2 1 noname -0.0576 44 C31 -3.7369 12.0362 -3.8631 C.2 1 noname -0.0576 45 C32 -3.7447 10.6103 -3.7887 C.2 1 noname -0.0607 46 H1 8.0543 13.1882 4.7784 H 1 noname 0.2263 47 H2 6.1813 12.1089 4.9694 H 1 noname 0.2263 48 H3 6.7239 14.3607 0.8193 H 1 noname 0.0638 49 H4 7.7806 9.5506 -0.3816 H 1 noname 0.0650 50 H5 6.0033 10.0111 3.2693 H 1 noname 0.0682 51 H6 6.0615 8.7825 1.8370 H 1 noname 0.0682 52 H7 7.6061 11.3003 -2.1287 H 1 noname 0.0626 53 H8 6.2045 14.3473 -1.8469 H 1 noname 0.0342 54 H9 8.0177 14.7001 -1.4572 H 1 noname 0.0342 55 H10 6.9384 12.9296 -3.6580 H 1 noname 0.0645 56 H11 8.1767 6.7719 3.8843 H 1 noname 0.2213 57 H12 8.5648 16.0144 -3.0253 H 1 noname 0.2196 58 H13 7.5250 10.9675 -3.6534 H 1 noname 0.2195 59 H14 10.8050 11.2942 -3.1030 H 1 noname 0.0317 60 H15 10.3431 10.5206 -4.6381 H 1 noname 0.0317 61 H16 11.0062 12.1724 -4.6381 H 1 noname 0.0317 62 H17 7.2323 16.4923 -5.9604 H 1 noname 0.0649 63 H18 6.5001 15.6825 -8.2589 H 1 noname 0.0293 64 H19 7.9747 14.7911 -7.4873 H 1 noname 0.0293 65 H20 6.4303 13.4756 -8.9067 H 1 noname 0.0268 66 H21 6.6823 12.9331 -7.1161 H 1 noname 0.0268 67 H22 2.7835 14.1324 -7.0761 H 1 noname 0.0435 68 H23 3.8879 15.3520 -8.0019 H 1 noname 0.0435 69 H24 4.5618 14.0006 -4.4231 H 1 noname 0.0486 70 H25 3.6280 15.6149 -4.1298 H 1 noname 0.0486 71 H26 4.3646 13.1316 -8.6993 H 1 noname 0.0280 72 H27 4.6079 12.6620 -6.8869 H 1 noname 0.0280 73 H28 1.3947 15.8346 -4.5164 H 1 noname 0.0626 74 H29 3.5032 11.9754 -4.5348 H 1 noname 0.0626 75 H30 -0.7841 14.6486 -4.2433 H 1 noname 0.0629 76 H31 1.3092 10.7794 -4.2713 H 1 noname 0.0629 77 H32 -0.4207 9.8780 -4.1370 H 1 noname 0.0629 78 H33 -2.4691 13.7660 -4.0950 H 1 noname 0.0629 79 H34 -2.6075 8.7224 -3.8364 H 1 noname 0.0622 80 H35 -4.6589 12.6135 -3.7940 H 1 noname 0.0622 81 H36 -4.7014 10.1069 -3.6495 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 13 1 13 10 12 1 14 11 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 15 19 1 20 18 20 2 21 19 21 1 22 19 22 2 23 20 23 1 24 20 24 1 25 25 22 1 26 25 26 1 27 25 27 1 28 26 28 2 29 26 29 1 30 27 30 1 31 29 31 1 32 29 32 1 33 30 33 1 34 31 33 1 35 32 34 1 36 34 35 2 37 34 36 1 38 35 37 1 39 36 38 2 40 37 39 2 41 38 39 1 42 39 40 1 43 40 41 2 44 40 42 1 45 41 43 1 46 42 44 2 47 43 45 2 48 44 45 1 49 3 46 1 50 4 47 1 51 7 48 1 52 9 49 1 53 11 50 1 54 11 51 1 55 12 52 1 56 13 53 1 57 13 54 1 58 15 55 1 59 17 56 1 60 21 57 1 61 23 58 1 62 24 59 1 63 24 60 1 64 24 61 1 65 25 62 1 66 27 63 1 67 27 64 1 68 30 65 1 69 30 66 1 70 31 67 1 71 31 68 1 72 32 69 1 73 32 70 1 74 33 71 1 75 33 72 1 76 35 73 1 77 36 74 1 78 37 75 1 79 38 76 1 80 41 77 1 81 42 78 1 82 43 79 1 83 44 80 1 84 45 81 1 @SUBSTRUCTURE 1 noname 1