@MOLECULE 151013 53 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0227 -3.0118 -2.4452 O.3 1 noname -0.3786 2 C1 -1.3851 -2.8846 -1.9246 C.3 1 noname 0.0600 3 C2 0.9048 -3.9768 -1.8479 C.3 1 noname 0.0600 4 C3 -1.4950 -2.9721 -0.3655 C.3 1 noname 0.0296 5 C4 0.5418 -4.4584 -0.4064 C.3 1 noname 0.0296 6 N1 -0.2673 -3.4402 0.2404 N.3 1 noname -0.0568 7 C5 0.2067 -2.8156 1.3292 C.2 1 noname 0.0823 8 N2 1.5004 -2.3898 1.2428 N.2 1 noname -0.2687 9 N3 -0.5056 -2.6032 2.4747 N.2 1 noname -0.2605 10 C6 2.1845 -1.7896 2.2339 C.2 1 noname 0.0705 11 C7 0.1227 -1.9654 3.4973 C.2 1 noname 0.1124 12 N4 3.5099 -1.5791 2.0514 N.3 1 noname -0.0794 13 C8 1.4514 -1.5447 3.4063 C.2 1 noname -0.0243 14 N5 -0.3313 -1.6329 4.7236 N.3 1 noname 0.0229 15 C9 3.9685 -0.3018 1.5496 C.3 1 noname 0.0282 16 C10 4.3491 -2.7534 2.1343 C.3 1 noname 0.0282 17 N6 1.8029 -0.9751 4.5446 N.2 1 noname -0.2206 18 C11 0.7083 -1.0146 5.3435 C.2 1 noname -0.0265 19 C12 5.1133 -0.4725 0.5138 C.3 1 noname 0.0599 20 C13 4.8561 -3.0289 0.6892 C.3 1 noname 0.0599 21 C14 0.7020 -0.4393 6.6637 C.2 1 noname -0.0038 22 O2 5.2114 -1.8186 -0.0428 O.3 1 noname -0.3786 23 C15 1.8389 0.2161 7.2594 C.2 1 noname -0.0145 24 C16 -0.4879 -0.4941 7.4605 C.2 1 noname -0.0250 25 C17 1.7676 0.7587 8.5555 C.2 1 noname -0.0814 26 C18 3.1411 0.4808 6.8379 C.2 1 noname -0.0316 27 C19 -0.5658 0.0523 8.7677 C.2 1 noname -0.0407 28 N7 2.9434 1.3025 8.8780 N.3 1 noname -0.0765 29 C20 0.5780 0.6835 9.3180 C.2 1 noname -0.0372 30 C21 3.7985 1.1533 7.8627 C.2 1 noname -0.1104 31 H1 -1.6907 -1.8778 -2.2091 H 1 noname 0.0580 32 H2 -1.9114 -3.7489 -2.3297 H 1 noname 0.0580 33 H3 0.8357 -4.8499 -2.4967 H 1 noname 0.0580 34 H4 1.8442 -3.4298 -1.7683 H 1 noname 0.0580 35 H5 -1.6230 -1.9584 0.0140 H 1 noname 0.0459 36 H6 -2.2317 -3.7398 -0.1289 H 1 noname 0.0459 37 H7 -0.1020 -5.3337 -0.4935 H 1 noname 0.0459 38 H8 1.4625 -4.5147 0.1742 H 1 noname 0.0459 39 H9 -1.2528 -1.8093 5.0977 H 1 noname 0.1559 40 H10 3.1108 0.1206 1.0261 H 1 noname 0.0459 41 H11 4.3834 0.2103 2.4178 H 1 noname 0.0459 42 H12 5.2011 -2.4765 2.7553 H 1 noname 0.0459 43 H13 3.6978 -3.5734 2.4369 H 1 noname 0.0459 44 H14 4.8685 0.1607 -0.3390 H 1 noname 0.0580 45 H15 6.0516 -0.3270 1.0490 H 1 noname 0.0580 46 H16 5.7908 -3.5827 0.7771 H 1 noname 0.0580 47 H17 4.0213 -3.4536 0.1316 H 1 noname 0.0580 48 H18 -1.3770 -0.9747 7.0524 H 1 noname 0.0630 49 H19 3.5708 0.2090 5.8737 H 1 noname 0.0643 50 H20 -1.4907 -0.0119 9.3409 H 1 noname 0.0623 51 H21 3.1537 1.7570 9.7551 H 1 noname 0.1522 52 H22 0.5430 1.1084 10.3211 H 1 noname 0.0642 53 H23 4.8286 1.5097 7.8693 H 1 noname 0.0789 @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 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 18 2 23 18 21 1 24 19 22 1 25 20 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 23 26 1 30 24 27 2 31 25 28 1 32 25 29 2 33 26 30 2 34 27 29 1 35 28 30 1 36 2 31 1 37 2 32 1 38 3 33 1 39 3 34 1 40 4 35 1 41 4 36 1 42 5 37 1 43 5 38 1 44 14 39 1 45 15 40 1 46 15 41 1 47 16 42 1 48 16 43 1 49 19 44 1 50 19 45 1 51 20 46 1 52 20 47 1 53 24 48 1 54 26 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 30 53 1 @SUBSTRUCTURE 1 noname 1