@MOLECULE DB04146 56 60 1 SMALL USER_CHARGES @ATOM 1 I1 5.7287 0.4852 4.4961 I 1 noname -0.0443 2 C1 4.7876 0.9617 2.7384 C.2 1 noname -0.0253 3 C2 4.0351 2.1268 2.6465 C.2 1 noname -0.0354 4 C3 4.9020 0.1197 1.6383 C.2 1 noname -0.0354 5 C4 3.3970 2.4498 1.4547 C.2 1 noname -0.0479 6 C5 4.2639 0.4428 0.4464 C.2 1 noname -0.0479 7 C6 3.5114 1.6079 0.3546 C.2 1 noname -0.0501 8 C7 2.8411 1.9472 -0.8973 C.3 1 noname 0.0343 9 C8 1.8451 0.8308 -1.2657 C.3 1 noname 0.2711 10 O1 2.5656 -0.3864 -1.4157 O.3 1 noname -0.2136 11 N1 0.8238 0.7778 -0.3172 N.2 1 noname -0.2179 12 C9 1.1273 1.1767 -2.5814 C.2 1 noname 0.1225 13 O2 1.7351 -1.3496 -1.7296 O.3 1 noname -0.2334 14 C10 -0.3004 1.1276 -0.8336 C.2 1 noname 0.0186 15 O3 1.5892 1.2441 -3.7410 O.2 1 noname -0.2651 16 N2 -0.1792 1.3957 -2.1347 N.3 1 noname 0.0991 17 C11 -1.5395 1.4669 -0.1504 C.3 1 noname 0.0689 18 C12 -1.0297 2.1301 -2.8616 C.2 1 noname -0.0395 19 N3 -2.0053 2.6761 -0.8147 N.3 1 noname -0.1444 20 C13 -1.2441 1.7739 1.3191 C.3 1 noname 0.0189 21 C14 -1.9482 2.8270 -2.1587 C.2 1 noname -0.0971 22 C15 -2.4874 2.1144 2.0046 C.2 1 noname -0.0563 23 C16 -2.8056 3.6705 -2.7935 C.2 1 noname -0.0473 24 C17 -2.4703 2.4333 3.3574 C.2 1 noname -0.0625 25 C18 -3.6881 2.1196 1.3044 C.2 1 noname -0.0625 26 C19 -3.7479 4.3839 -2.0619 C.2 1 noname -0.0353 27 C20 -2.7397 3.8191 -4.1740 C.2 1 noname -0.0353 28 C21 -3.6539 2.7575 4.0100 C.2 1 noname -0.0626 29 C22 -4.8718 2.4438 1.9571 C.2 1 noname -0.0626 30 C23 -4.6243 5.2459 -2.7107 C.2 1 noname -0.0265 31 C24 -3.6161 4.6812 -4.8228 C.2 1 noname -0.0265 32 C25 -4.8547 2.7627 3.3099 C.2 1 noname -0.0674 33 C26 -4.5583 5.3946 -4.0912 C.2 1 noname -0.0012 34 O4 -5.4095 6.2318 -4.7213 O.3 1 noname -0.2858 35 H1 3.9453 2.7870 3.5092 H 1 noname 0.0633 36 H2 5.4921 -0.7939 1.7103 H 1 noname 0.0633 37 H3 2.8069 3.3635 1.3827 H 1 noname 0.0625 38 H4 4.3536 -0.2174 -0.4162 H 1 noname 0.0625 39 H5 2.2659 2.8499 -0.6915 H 1 noname 0.0372 40 H6 3.6213 1.9598 -1.6584 H 1 noname 0.0372 41 H7 1.3906 -1.7492 -0.9275 H 1 noname 0.2548 42 H8 -2.2701 0.6624 -0.2338 H 1 noname 0.0550 43 H9 -0.9779 2.1587 -3.9500 H 1 noname 0.0778 44 H10 -2.3931 3.4608 -0.3107 H 1 noname 0.1289 45 H11 -0.8886 0.8536 1.7826 H 1 noname 0.0336 46 H12 -0.6286 2.6729 1.3504 H 1 noname 0.0336 47 H13 -1.5287 2.4292 3.9065 H 1 noname 0.0625 48 H14 -3.7015 1.8695 0.2436 H 1 noname 0.0625 49 H15 -3.7996 4.2673 -0.9794 H 1 noname 0.0630 50 H16 -2.0008 3.2597 -4.7477 H 1 noname 0.0630 51 H17 -3.6405 3.0076 5.0709 H 1 noname 0.0622 52 H18 -5.8134 2.4479 1.4080 H 1 noname 0.0622 53 H19 -5.3632 5.8053 -2.1370 H 1 noname 0.0650 54 H20 -3.5644 4.7978 -5.9053 H 1 noname 0.0650 55 H21 -5.7829 3.0169 3.8217 H 1 noname 0.0622 56 H22 -5.9124 6.7266 -4.0702 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 12 15 2 16 12 16 1 17 14 17 1 18 14 16 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 21 23 1 26 22 24 2 27 22 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 25 29 2 32 26 30 1 33 27 31 2 34 28 32 2 35 29 32 1 36 30 33 2 37 31 33 1 38 33 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 6 38 1 43 8 39 1 44 8 40 1 45 13 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 32 55 1 60 34 56 1 @SUBSTRUCTURE 1 noname 1