@MOLECULE DB04003 81 83 1 SMALL USER_CHARGES @ATOM 1 P1 1.1230 -1.1540 3.3619 P 1 noname -0.0320 2 O1 0.0874 -1.3039 2.3283 O.2 1 noname -0.2342 3 O2 1.8436 -2.5478 3.4217 O.3 1 noname -0.1943 4 O3 2.1956 -0.1219 2.8020 O.3 1 noname -0.1943 5 C1 0.5803 -0.7328 4.8718 C.2 1 noname 0.0361 6 C2 1.3472 -0.1673 5.9665 C.2 1 noname 0.0588 7 C3 -0.7915 -1.0528 5.0627 C.2 1 noname 0.0165 8 O4 2.7041 0.0445 5.9431 O.3 1 noname -0.2557 9 C4 0.7717 0.0683 7.2545 C.2 1 noname -0.0079 10 C5 -1.3524 -0.8212 6.3340 C.2 1 noname -0.0430 11 C6 3.1344 1.2699 5.3225 C.3 1 noname 0.1390 12 C7 -0.5894 -0.2900 7.4121 C.2 1 noname -0.0193 13 C8 -2.7696 -1.1277 6.5330 C.3 1 noname 0.0026 14 C9 4.5910 1.3554 5.3724 C.2 1 noname 0.1487 15 C10 -3.7249 0.0580 6.1983 C.3 1 noname 0.1202 16 O5 5.2494 1.4316 4.3126 O.2 1 noname -0.2461 17 O6 5.2269 1.3521 6.5633 O.3 1 noname -0.2113 18 N1 -3.4430 1.1836 6.9562 N.2 1 noname -0.2244 19 C11 -5.0943 -0.3001 6.4559 C.2 1 noname 0.0327 20 C12 -3.0915 2.2823 6.4167 C.2 1 noname 0.0192 21 O7 -5.4329 -0.6058 7.7119 O.3 1 noname -0.2583 22 N2 -5.9299 -0.3146 5.4781 N.2 1 noname -0.2169 23 O8 -2.9877 2.3695 5.1037 O.3 1 noname -0.2659 24 C13 -2.8091 3.4217 7.2335 C.3 1 noname -0.0002 25 C14 -7.2771 -0.7058 5.5315 C.3 1 noname 0.0748 26 C15 -7.3815 -2.1198 5.9815 C.2 1 noname -0.0444 27 C16 -8.0106 -0.3964 4.2048 C.3 1 noname -0.0383 28 C17 -8.0104 -2.3321 7.2401 C.2 1 noname -0.0071 29 C18 -6.7632 -3.1880 5.2567 C.2 1 noname -0.0307 30 C19 -8.0168 -3.6456 7.7664 C.2 1 noname 0.0123 31 C20 -6.7811 -4.5021 5.7560 C.2 1 noname -0.0166 32 C21 -7.4450 -4.7236 6.9958 C.2 1 noname 0.0319 33 C22 -8.5921 -3.8011 9.1023 C.2 1 noname 0.0076 34 O9 -7.4592 -6.0240 7.4090 O.3 1 noname -0.2678 35 O10 -8.1514 -4.7527 9.9040 O.3 1 noname -0.2604 36 N3 -9.5191 -3.0175 9.4924 N.2 1 noname -0.2359 37 C23 -8.6852 -6.6754 7.0237 C.3 1 noname 0.0562 38 C24 -8.7422 -8.0556 7.6753 C.3 1 noname -0.0173 39 C25 -9.9416 -8.8226 7.0240 C.3 1 noname -0.0482 40 C26 -8.7656 -7.8913 9.2375 C.3 1 noname -0.0482 41 C27 -10.7195 -9.7595 7.9943 C.3 1 noname -0.0529 42 C28 -10.1896 -7.9056 9.8600 C.3 1 noname -0.0529 43 C29 -11.0560 -9.1155 9.3816 C.3 1 noname -0.0533 44 H1 1.9746 -2.8012 4.3383 H 1 noname 0.2263 45 H2 2.6411 0.3067 3.5365 H 1 noname 0.2263 46 H3 -1.3973 -1.4648 4.2557 H 1 noname 0.0638 47 H4 1.3428 0.5002 8.0764 H 1 noname 0.0650 48 H5 2.8547 1.2001 4.2713 H 1 noname 0.0682 49 H6 2.7458 2.0820 5.9370 H 1 noname 0.0682 50 H7 -1.0605 -0.1539 8.3856 H 1 noname 0.0626 51 H8 -2.9824 -1.9210 5.8164 H 1 noname 0.0342 52 H9 -2.8617 -1.3197 7.6020 H 1 noname 0.0342 53 H10 -3.6233 0.3790 5.1616 H 1 noname 0.0645 54 H11 5.3766 0.4462 6.8436 H 1 noname 0.2213 55 H12 -5.4601 -1.5601 7.8128 H 1 noname 0.2196 56 H13 -2.9579 1.4875 4.7258 H 1 noname 0.2195 57 H14 -2.8785 3.1415 8.2845 H 1 noname 0.0317 58 H15 -1.8029 3.7820 7.0192 H 1 noname 0.0317 59 H16 -3.5306 4.2101 7.0192 H 1 noname 0.0317 60 H17 -7.7116 -0.0973 6.3247 H 1 noname 0.0600 61 H18 -8.2823 -1.3307 3.7135 H 1 noname 0.0255 62 H19 -8.9120 0.1797 4.4138 H 1 noname 0.0255 63 H20 -7.3543 0.1797 3.5526 H 1 noname 0.0255 64 H21 -8.4745 -1.5109 7.7863 H 1 noname 0.0635 65 H22 -6.2683 -2.9968 4.3045 H 1 noname 0.0627 66 H23 -6.3019 -5.3125 5.2068 H 1 noname 0.0650 67 H24 -8.2756 -4.4845 10.8174 H 1 noname 0.2199 68 H25 -9.5414 -2.9986 10.5019 H 1 noname 0.1898 69 H26 -9.4886 -6.0726 7.4470 H 1 noname 0.0574 70 H27 -8.6207 -6.8175 5.9449 H 1 noname 0.0574 71 H28 -7.8505 -8.6503 7.4768 H 1 noname 0.0326 72 H29 -10.6555 -8.0555 6.7239 H 1 noname 0.0270 73 H30 -9.5006 -9.4798 6.2745 H 1 noname 0.0270 74 H31 -8.2628 -8.7712 9.6389 H 1 noname 0.0270 75 H32 -8.3684 -6.8967 9.4402 H 1 noname 0.0270 76 H33 -11.6793 -9.9485 7.5134 H 1 noname 0.0267 77 H34 -10.0439 -10.5880 8.2069 H 1 noname 0.0267 78 H35 -10.0455 -8.0419 10.9318 H 1 noname 0.0267 79 H36 -10.6875 -7.0107 9.4865 H 1 noname 0.0267 80 H37 -12.0619 -8.7115 9.2674 H 1 noname 0.0266 81 H38 -10.8643 -9.9026 10.1108 H 1 noname 0.0266 @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 28 30 1 31 29 31 2 32 30 32 2 33 30 33 1 34 31 32 1 35 32 34 1 36 33 35 1 37 33 36 2 38 34 37 1 39 37 38 1 40 38 39 1 41 38 40 1 42 39 41 1 43 40 42 1 44 41 43 1 45 42 43 1 46 3 44 1 47 4 45 1 48 7 46 1 49 9 47 1 50 11 48 1 51 11 49 1 52 12 50 1 53 13 51 1 54 13 52 1 55 15 53 1 56 17 54 1 57 21 55 1 58 23 56 1 59 24 57 1 60 24 58 1 61 24 59 1 62 25 60 1 63 27 61 1 64 27 62 1 65 27 63 1 66 28 64 1 67 29 65 1 68 31 66 1 69 35 67 1 70 36 68 1 71 37 69 1 72 37 70 1 73 38 71 1 74 39 72 1 75 39 73 1 76 40 74 1 77 40 75 1 78 41 76 1 79 41 77 1 80 42 78 1 81 42 79 1 82 43 80 1 83 43 81 1 @SUBSTRUCTURE 1 noname 1