@MOLECULE 35596 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.4996 -3.0519 1.0981 O.3 1 noname -0.3786 2 C1 2.3638 -2.0048 0.0858 C.3 1 noname 0.0599 3 C2 1.6987 -2.9824 2.3231 C.3 1 noname 0.0599 4 C3 0.8759 -1.6573 -0.2382 C.3 1 noname 0.0281 5 C4 0.3207 -2.2692 2.1736 C.3 1 noname 0.0281 6 N1 -0.0107 -2.2046 0.7685 N.3 1 noname -0.0868 7 C5 -1.1650 -2.8065 0.4036 C.2 1 noname 0.0578 8 N2 -1.2192 -4.1687 0.3440 N.2 1 noname -0.2573 9 C6 -2.3646 -2.1007 0.1620 C.2 1 noname -0.0156 10 C7 -2.3701 -4.8875 0.1058 C.2 1 noname 0.0747 11 C8 -3.5206 -2.8246 -0.0559 C.2 1 noname 0.1132 12 C9 -2.6852 -0.7546 0.1030 C.2 1 noname 0.0336 13 N3 -3.5202 -4.1782 -0.0792 N.2 1 noname -0.2417 14 C10 -2.3588 -6.3133 0.0816 C.2 1 noname -0.0098 15 N4 -4.5050 -1.9393 -0.2175 N.3 1 noname 0.0477 16 N5 -4.0053 -0.7455 -0.1453 N.2 1 noname -0.2883 17 C11 -3.5796 -7.0578 -0.1344 C.2 1 noname 0.0068 18 C12 -1.1154 -7.0205 0.2790 C.2 1 noname -0.0326 19 C13 -5.8837 -2.3057 -0.3581 C.3 1 noname -0.0043 20 C14 -3.5547 -8.4839 -0.1577 C.2 1 noname 0.0107 21 C15 -1.0858 -8.4420 0.2566 C.2 1 noname -0.0396 22 C16 -6.2457 -2.8015 -1.8043 C.3 1 noname -0.0198 23 C17 -6.8330 -1.2576 0.3047 C.3 1 noname -0.0198 24 O2 -4.6881 -9.1890 -0.3597 O.3 1 noname -0.2851 25 C18 -2.3066 -9.1512 0.0371 C.2 1 noname -0.0150 26 C19 -7.5445 -2.2089 -2.4214 C.3 1 noname -0.0030 27 C20 -7.3690 -0.2442 -0.7390 C.3 1 noname -0.0030 28 N6 -7.9287 -0.8326 -1.9851 N.3 1 noname -0.3165 29 H1 2.8106 -1.1201 0.5395 H 1 noname 0.0580 30 H2 2.7993 -2.4331 -0.8171 H 1 noname 0.0580 31 H3 1.4888 -4.0237 2.5674 H 1 noname 0.0580 32 H4 2.2960 -2.3732 3.0015 H 1 noname 0.0580 33 H5 0.7615 -0.5760 -0.1609 H 1 noname 0.0459 34 H6 0.6076 -2.1690 -1.1625 H 1 noname 0.0459 35 H7 -0.4421 -2.9016 2.6279 H 1 noname 0.0459 36 H8 0.4348 -1.2347 2.4976 H 1 noname 0.0459 37 H9 -2.0367 0.1128 0.2257 H 1 noname 0.0865 38 H10 -4.5272 -6.5394 -0.2811 H 1 noname 0.0657 39 H11 -0.1873 -6.4742 0.4472 H 1 noname 0.0630 40 H12 -5.9490 -3.1972 0.2657 H 1 noname 0.0528 41 H13 -0.1474 -8.9765 0.4044 H 1 noname 0.0623 42 H14 -5.4382 -2.4483 -2.4456 H 1 noname 0.0299 43 H15 -6.4374 -3.8702 -1.7079 H 1 noname 0.0299 44 H16 -7.7000 -1.8100 0.6668 H 1 noname 0.0299 45 H17 -6.2225 -0.6835 1.0017 H 1 noname 0.0299 46 H18 -5.0718 -9.4277 0.4873 H 1 noname 0.2181 47 H19 -2.2850 -10.2408 0.0175 H 1 noname 0.0650 48 H20 -7.3520 -2.1103 -3.4897 H 1 noname 0.0428 49 H21 -8.3599 -2.8415 -2.0706 H 1 noname 0.0428 50 H22 -8.2146 0.2583 -0.2693 H 1 noname 0.0428 51 H23 -6.5075 0.3346 -1.0721 H 1 noname 0.0428 52 H24 -8.5763 -0.2921 -2.5407 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 1 31 26 28 1 32 27 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 12 37 1 42 17 38 1 43 18 39 1 44 19 40 1 45 21 41 1 46 22 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 @SUBSTRUCTURE 1 noname 1