@MOLECULE DB01846 85 87 1 SMALL USER_CHARGES @ATOM 1 S1 13.5508 5.6264 -9.2555 S.3 1 noname -0.0830 2 O1 13.3891 7.2078 -9.8292 O.3 1 noname -0.2577 3 C1 12.6659 5.4602 -7.6968 C.3 1 noname 0.0392 4 C2 12.8124 4.0286 -7.1774 C.3 1 noname 0.0528 5 N1 12.1364 3.9016 -5.9867 N.2 1 noname -0.2307 6 C3 12.1271 2.7829 -5.3751 C.2 1 noname 0.0182 7 O2 12.7663 1.7466 -5.8850 O.3 1 noname -0.2652 8 C4 11.4241 2.6509 -4.1369 C.3 1 noname 0.0312 9 C5 11.5705 1.2192 -3.6174 C.3 1 noname 0.0491 10 N2 10.8946 1.0922 -2.4268 N.2 1 noname -0.2205 11 C6 10.8852 -0.0265 -1.8152 C.2 1 noname 0.0326 12 O3 11.5244 -1.0627 -2.3250 O.3 1 noname -0.2575 13 C7 10.1822 -0.1585 -0.5770 C.3 1 noname 0.1249 14 O4 11.0917 -0.5375 0.4456 O.3 1 noname -0.3838 15 C8 9.0980 -1.2288 -0.7176 C.3 1 noname 0.0229 16 C9 8.3459 -1.3701 0.6072 C.3 1 noname 0.0705 17 C10 8.1181 -0.8204 -1.8194 C.3 1 noname -0.0547 18 C11 9.7459 -2.5663 -1.0814 C.3 1 noname -0.0547 19 O5 7.3396 -2.3635 0.4766 O.3 1 noname -0.1470 20 P1 6.5825 -2.5057 1.8101 P 1 noname 0.0666 21 O6 5.5621 -3.5131 1.6777 O.2 1 noname -0.1857 22 O7 5.9304 -1.1595 2.1763 O.3 1 noname -0.0271 23 O8 7.5689 -2.9168 2.9191 O.3 1 noname -0.1576 24 P2 5.1734 -1.3017 3.5098 P 1 noname 0.0671 25 O9 4.5636 -0.0429 3.8522 O.2 1 noname -0.1856 26 O10 4.0821 -2.3790 3.3682 O.3 1 noname -0.1456 27 O11 6.1597 -1.7128 4.6187 O.3 1 noname -0.1575 28 C12 3.3840 -2.5101 4.5978 C.3 1 noname 0.0915 29 C13 2.2998 -3.5805 4.4571 C.3 1 noname 0.1143 30 O12 2.8956 -4.8103 4.1226 O.3 1 noname -0.3482 31 C14 1.5952 -3.7726 5.8018 C.3 1 noname 0.1318 32 C15 1.9294 -5.7507 4.5599 C.3 1 noname 0.1590 33 O13 0.2740 -3.2584 5.7216 O.3 1 noname -0.1482 34 C16 1.5418 -5.2888 5.9664 C.3 1 noname 0.1271 35 N3 2.4157 -7.0856 4.3976 N.3 1 noname 0.0257 36 P3 0.3272 -1.7577 5.3797 P 1 noname 0.0165 37 O14 0.2078 -5.6880 6.2448 O.3 1 noname -0.3856 38 C17 2.8285 -7.6094 3.2214 C.2 1 noname 0.1238 39 C18 2.5982 -8.0542 5.3455 C.2 1 noname -0.0362 40 O15 -1.0126 -1.2362 5.2984 O.2 1 noname -0.1963 41 O16 1.1040 -1.0082 6.4781 O.3 1 noname -0.1643 42 O17 1.0363 -1.5644 4.0264 O.3 1 noname -0.1643 43 N4 2.8592 -7.0938 1.9549 N.2 1 noname -0.2441 44 C19 3.2993 -8.8950 3.5264 C.2 1 noname 0.0254 45 N5 3.1413 -9.1643 4.8174 N.2 1 noname -0.2172 46 C20 3.3939 -7.8511 0.9403 C.2 1 noname 0.0503 47 C21 3.8520 -9.6629 2.4834 C.2 1 noname 0.0729 48 N6 3.8772 -9.1020 1.2398 N.2 1 noname -0.2575 49 N7 4.3334 -10.8940 2.7033 N.3 1 noname -0.1031 50 H1 13.3272 7.8129 -9.0865 H 1 noname 0.2284 51 H2 13.1554 6.0667 -6.9347 H 1 noname 0.0423 52 H3 11.5956 5.5665 -7.8736 H 1 noname 0.0423 53 H4 12.2990 3.3557 -7.8643 H 1 noname 0.0524 54 H5 13.8587 3.8559 -6.9254 H 1 noname 0.0524 55 H6 13.1047 1.1979 -5.1737 H 1 noname 0.2195 56 H7 11.9333 3.3149 -3.4385 H 1 noname 0.0372 57 H8 10.3736 2.8148 -4.3773 H 1 noname 0.0372 58 H9 11.0571 0.5464 -4.3043 H 1 noname 0.0520 59 H10 12.6169 1.0466 -3.3655 H 1 noname 0.0520 60 H11 11.8629 -1.6115 -1.6138 H 1 noname 0.2196 61 H12 9.7887 0.8227 -0.3115 H 1 noname 0.0697 62 H13 11.1361 -1.4952 0.4955 H 1 noname 0.2111 63 H14 9.0421 -1.7574 1.3511 H 1 noname 0.0583 64 H15 7.8120 -0.4382 0.7935 H 1 noname 0.0583 65 H16 7.7031 -1.7138 -2.2860 H 1 noname 0.0238 66 H17 7.3115 -0.2283 -1.3871 H 1 noname 0.0238 67 H18 8.6415 -0.2283 -2.5700 H 1 noname 0.0238 68 H19 10.0063 -3.1038 -0.1696 H 1 noname 0.0238 69 H20 9.0455 -3.1620 -1.6669 H 1 noname 0.0238 70 H21 10.6474 -2.3860 -1.6669 H 1 noname 0.0238 71 H22 7.6133 -3.8744 2.9690 H 1 noname 0.2283 72 H23 6.2041 -2.6704 4.6687 H 1 noname 0.2283 73 H24 4.1224 -2.8696 5.3145 H 1 noname 0.0605 74 H25 2.8924 -1.5504 4.7568 H 1 noname 0.0605 75 H26 1.6135 -3.3330 3.6473 H 1 noname 0.0657 76 H27 2.0403 -3.2347 6.6388 H 1 noname 0.0671 77 H28 1.0619 -5.8056 3.9023 H 1 noname 0.0853 78 H29 2.1135 -5.7083 6.7942 H 1 noname 0.0674 79 H30 0.0772 -5.7271 7.1951 H 1 noname 0.2107 80 H31 2.3407 -7.9532 6.3998 H 1 noname 0.1016 81 H32 1.5198 -1.6431 7.0659 H 1 noname 0.2283 82 H33 1.2364 -2.4221 3.6446 H 1 noname 0.2283 83 H34 3.4339 -7.4680 -0.0794 H 1 noname 0.1062 84 H35 3.7002 -11.6765 2.7861 H 1 noname 0.1258 85 H36 5.3294 -11.0394 2.7861 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 2 11 11 12 1 12 11 13 1 13 13 14 1 14 13 15 1 15 15 16 1 16 15 17 1 17 15 18 1 18 16 19 1 19 19 20 1 20 20 21 2 21 20 22 1 22 20 23 1 23 22 24 1 24 24 25 2 25 24 26 1 26 24 27 1 27 26 28 1 28 29 28 1 29 29 30 1 30 29 31 1 31 30 32 1 32 31 33 1 33 31 34 1 34 32 35 1 35 32 34 1 36 33 36 1 37 34 37 1 38 35 38 1 39 35 39 1 40 36 40 2 41 36 41 1 42 36 42 1 43 38 43 2 44 38 44 1 45 39 45 2 46 43 46 1 47 44 47 2 48 44 45 1 49 46 48 2 50 47 49 1 51 47 48 1 52 2 50 1 53 3 51 1 54 3 52 1 55 4 53 1 56 4 54 1 57 7 55 1 58 8 56 1 59 8 57 1 60 9 58 1 61 9 59 1 62 12 60 1 63 13 61 1 64 14 62 1 65 16 63 1 66 16 64 1 67 17 65 1 68 17 66 1 69 17 67 1 70 18 68 1 71 18 69 1 72 18 70 1 73 23 71 1 74 27 72 1 75 28 73 1 76 28 74 1 77 29 75 1 78 31 76 1 79 32 77 1 80 34 78 1 81 37 79 1 82 39 80 1 83 41 81 1 84 42 82 1 85 46 83 1 86 49 84 1 87 49 85 1 @SUBSTRUCTURE 1 noname 1