@MOLECULE DB03168 86 91 1 SMALL USER_CHARGES @ATOM 1 P1 16.4467 -7.5507 -2.0687 P 1 noname 0.0386 2 O1 16.7061 -8.5155 -0.9869 O.2 1 noname -0.1917 3 O2 17.0028 -6.1390 -1.5478 O.3 1 noname -0.1016 4 O3 14.8732 -7.6147 -2.3114 O.3 1 noname -0.1495 5 O4 17.2347 -8.0590 -3.3473 O.3 1 noname -0.1615 6 P2 17.3669 -4.9803 -2.5927 P 1 noname -0.0967 7 C1 14.3476 -6.6769 -3.2306 C.3 1 noname 0.0916 8 O5 18.1680 -3.9651 -1.8961 O.2 1 noname -0.3582 9 O6 15.9921 -4.3446 -3.0653 O.3 1 noname -0.2466 10 O7 18.2040 -5.5664 -3.8047 O.3 1 noname -0.3582 11 C2 12.8707 -7.0095 -3.3885 C.3 1 noname 0.1173 12 C3 16.0625 -3.5913 -4.2709 C.3 1 noname 0.0788 13 O8 12.1962 -5.9070 -3.9512 O.3 1 noname -0.3196 14 C4 12.6748 -8.1517 -4.3893 C.3 1 noname 0.1174 15 C5 14.6242 -3.4119 -4.7831 C.3 1 noname 0.1119 16 C6 11.0030 -6.5286 -4.4241 C.3 1 noname 0.1745 17 O9 12.8962 -9.4210 -3.8077 O.3 1 noname -0.3871 18 C7 11.2287 -7.9889 -4.8413 C.3 1 noname 0.1595 19 O10 13.7581 -2.9614 -3.7370 O.3 1 noname -0.3483 20 C8 14.5815 -2.3706 -5.9016 C.3 1 noname 0.1126 21 N1 10.3947 -5.7001 -5.4138 N.2 1 noname -0.0247 22 O11 10.2523 -8.8303 -4.2163 O.3 1 noname -0.3813 23 C9 12.6841 -2.3064 -4.4096 C.3 1 noname 0.1590 24 O12 14.3940 -3.0203 -7.1550 O.3 1 noname -0.3873 25 C10 13.4086 -1.4776 -5.4892 C.3 1 noname 0.1258 26 C11 10.9441 -5.4657 -6.6676 C.2 1 noname 0.1802 27 C12 9.2373 -5.1498 -4.9096 C.2 1 noname 0.1575 28 N2 11.8361 -1.6348 -3.4515 N.3 1 noname 0.0257 29 O13 12.5415 -1.1232 -6.5593 O.3 1 noname -0.3857 30 C13 10.2109 -4.6291 -7.5654 C.2 1 noname 0.0770 31 C14 8.4641 -4.3148 -5.7572 C.2 1 noname 0.0465 32 C15 11.1323 -2.2557 -2.4877 C.2 1 noname 0.1238 33 C16 11.5826 -0.3043 -3.3173 C.2 1 noname -0.0362 34 C17 8.9560 -4.1191 -7.1099 C.2 1 noname 0.0280 35 C18 10.6884 -4.3305 -8.8033 C.2 1 noname 0.0207 36 N3 11.0212 -3.5857 -2.1682 N.2 1 noname -0.2441 37 C19 10.4596 -1.2640 -1.7670 C.2 1 noname 0.0254 38 N4 10.7434 -0.0660 -2.2903 N.2 1 noname -0.2172 39 C20 8.1164 -3.5261 -8.2036 C.3 1 noname 0.0438 40 O14 11.9904 -4.2716 -9.0119 O.3 1 noname -0.2586 41 N5 9.8783 -4.1075 -9.7623 N.2 1 noname -0.2331 42 C21 10.2333 -3.9634 -1.1155 C.2 1 noname 0.0503 43 C22 9.6491 -1.6504 -0.6809 C.2 1 noname 0.0729 44 C23 6.6122 -4.0046 -8.3499 C.2 1 noname 0.1379 45 C24 8.2346 -1.9908 -8.5458 C.3 1 noname -0.0393 46 N6 9.5728 -2.9925 -0.4031 N.2 1 noname -0.2575 47 N7 8.9817 -0.7466 0.0493 N.3 1 noname -0.1031 48 O15 5.9076 -4.4583 -7.4225 O.2 1 noname -0.2967 49 C25 6.1435 -3.8225 -9.8323 C.3 1 noname 0.0067 50 C26 7.7048 -1.7367 -9.9845 C.3 1 noname -0.0519 51 C27 6.2799 -2.3313 -10.2208 C.3 1 noname -0.0463 52 H1 17.2414 -9.0189 -3.3583 H 1 noname 0.2283 53 H2 14.4347 -5.7009 -2.7531 H 1 noname 0.0605 54 H3 14.8496 -6.8663 -4.1794 H 1 noname 0.0605 55 H4 12.4464 -7.2142 -2.4056 H 1 noname 0.0659 56 H5 16.4539 -2.6133 -3.9906 H 1 noname 0.0593 57 H6 16.6072 -4.2131 -4.9813 H 1 noname 0.0593 58 H7 13.4082 -8.1772 -5.1952 H 1 noname 0.0659 59 H8 14.2348 -4.3771 -5.1067 H 1 noname 0.0656 60 H9 10.2887 -6.5197 -3.6009 H 1 noname 0.1331 61 H10 12.8823 -9.3415 -2.8511 H 1 noname 0.2106 62 H11 11.0604 -8.3034 -5.8713 H 1 noname 0.0724 63 H12 15.4991 -1.8149 -6.0947 H 1 noname 0.0657 64 H13 10.3333 -8.7604 -3.2623 H 1 noname 0.2110 65 H14 11.9367 -2.9712 -4.8428 H 1 noname 0.0853 66 H15 14.4130 -3.9717 -7.0283 H 1 noname 0.2106 67 H16 13.7156 -0.4743 -5.1937 H 1 noname 0.0674 68 H17 11.9010 -5.9151 -6.9331 H 1 noname 0.1271 69 H18 8.9452 -5.3662 -3.8820 H 1 noname 0.1263 70 H19 12.2045 -1.9201 -6.9753 H 1 noname 0.2107 71 H20 7.5477 -3.8518 -5.3912 H 1 noname 0.0684 72 H21 12.0005 0.4751 -3.9544 H 1 noname 0.1016 73 H22 8.7514 -4.0650 -8.9068 H 1 noname 0.0433 74 H23 12.4490 -4.2509 -8.1688 H 1 noname 0.2199 75 H24 9.5570 -4.9861 -10.1428 H 1 noname 0.1898 76 H25 10.1338 -5.0158 -0.8499 H 1 noname 0.1062 77 H26 7.5631 -1.4607 -7.8704 H 1 noname 0.0277 78 H27 9.2971 -1.7479 -8.5597 H 1 noname 0.0277 79 H28 9.4338 0.1137 0.3245 H 1 noname 0.1258 80 H29 8.0265 -0.9256 0.3245 H 1 noname 0.1258 81 H30 6.8428 -4.3749 -10.4599 H 1 noname 0.0346 82 H31 5.0797 -4.0583 -9.8635 H 1 noname 0.0346 83 H32 7.6015 -0.6557 -10.0791 H 1 noname 0.0267 84 H33 8.3743 -2.2806 -10.6508 H 1 noname 0.0267 85 H34 6.1140 -2.2928 -11.2974 H 1 noname 0.0271 86 H35 5.6145 -1.7912 -9.5472 H 1 noname 0.0271 @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 2 8 6 9 1 9 6 10 1 10 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 2 27 21 27 1 28 23 28 1 29 23 25 1 30 25 29 1 31 26 30 1 32 27 31 2 33 28 32 1 34 28 33 1 35 30 34 2 36 30 35 1 37 31 34 1 38 32 36 2 39 32 37 1 40 33 38 2 41 39 34 1 42 35 40 1 43 35 41 2 44 36 42 1 45 37 43 2 46 37 38 1 47 39 44 1 48 39 45 1 49 42 46 2 50 43 47 1 51 43 46 1 52 44 48 2 53 44 49 1 54 45 50 1 55 49 51 1 56 50 51 1 57 5 52 1 58 7 53 1 59 7 54 1 60 11 55 1 61 12 56 1 62 12 57 1 63 14 58 1 64 15 59 1 65 16 60 1 66 17 61 1 67 18 62 1 68 20 63 1 69 22 64 1 70 23 65 1 71 24 66 1 72 25 67 1 73 26 68 1 74 27 69 1 75 29 70 1 76 31 71 1 77 33 72 1 78 39 73 1 79 40 74 1 80 41 75 1 81 42 76 1 82 45 77 1 83 45 78 1 84 47 79 1 85 47 80 1 86 49 81 1 87 49 82 1 88 50 83 1 89 50 84 1 90 51 85 1 91 51 86 1 @SUBSTRUCTURE 1 noname 1