@MOLECULE 125317 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 4.9351 1.5072 1.9837 O.3 1 noname -0.2487 2 C1 3.6740 1.0586 1.8072 C.2 1 noname 0.0326 3 C2 5.8526 0.5584 1.4599 C.3 1 noname 0.0440 4 N1 3.0888 0.2868 2.7899 N.2 1 noname -0.2277 5 C3 2.9787 1.3919 0.6133 C.2 1 noname 0.0027 6 C4 1.8148 -0.2363 2.6953 C.2 1 noname 0.0076 7 C5 1.6689 0.8597 0.5075 C.2 1 noname -0.0266 8 C6 1.0627 0.0252 1.5112 C.2 1 noname -0.0101 9 N2 -0.1942 -0.5212 1.3857 N.3 1 noname 0.0114 10 C7 -0.9946 -0.3815 0.2891 C.2 1 noname 0.0550 11 N3 -0.4801 -0.8539 -0.8957 N.2 1 noname -0.2482 12 C8 -2.1765 0.4187 0.3367 C.2 1 noname 0.0049 13 C9 -1.0072 -0.5226 -2.1024 C.2 1 noname 0.0129 14 C10 -2.7377 0.9297 1.5564 C.2 1 noname 0.0642 15 C11 -2.7283 0.7568 -0.9281 C.2 1 noname -0.0060 16 C12 -2.1369 0.3211 -2.1351 C.2 1 noname -0.0325 17 N4 -2.5862 0.2329 2.7309 N.2 1 noname -0.2501 18 C13 -3.4614 2.1524 1.6434 C.2 1 noname 0.0373 19 C14 -2.7080 0.7258 -3.4159 C.3 1 noname 0.0225 20 C15 -3.0970 0.6158 3.9448 C.2 1 noname 0.0550 21 N5 -3.7754 3.0994 0.7545 N.2 1 noname -0.2203 22 C16 -3.9971 2.5199 2.8762 C.2 1 noname 0.1148 23 N6 -2.0757 1.9377 -3.8495 N.3 1 noname -0.3070 24 N7 -3.8192 1.7738 3.9969 N.2 1 noname -0.2292 25 C17 -2.8759 -0.1887 5.1429 C.3 1 noname 0.0663 26 C18 -4.5185 4.0149 1.4078 C.2 1 noname -0.0476 27 N8 -4.6630 3.6699 2.7032 N.3 1 noname 0.0020 28 C19 -2.6355 2.3611 -5.1397 C.3 1 noname 0.0383 29 C20 -1.9813 3.5975 -5.5668 C.2 1 noname 0.0097 30 N9 -2.3654 4.1735 -6.7713 N.2 1 noname -0.2457 31 C21 -0.9697 4.1940 -4.7569 C.2 1 noname -0.0180 32 C22 -1.7954 5.3433 -7.2468 C.2 1 noname -0.0008 33 C23 -0.3665 5.3901 -5.2133 C.2 1 noname -0.0391 34 C24 -0.7742 5.9674 -6.4537 C.2 1 noname -0.0263 35 H1 6.3508 0.0431 2.2811 H 1 noname 0.0535 36 H2 5.3158 -0.1668 0.8483 H 1 noname 0.0535 37 H3 6.5954 1.0705 0.8483 H 1 noname 0.0535 38 H4 3.4193 2.0126 -0.1669 H 1 noname 0.0667 39 H5 1.4198 -0.8300 3.5197 H 1 noname 0.0857 40 H6 1.1001 1.1040 -0.3897 H 1 noname 0.0641 41 H7 -0.5562 -1.0652 2.1558 H 1 noname 0.1358 42 H8 -0.5432 -0.9172 -3.0064 H 1 noname 0.0843 43 H9 -3.6302 1.3671 -0.9736 H 1 noname 0.0634 44 H10 -2.4417 -0.0410 -4.1434 H 1 noname 0.0479 45 H11 -3.7558 0.9684 -3.2385 H 1 noname 0.0479 46 H12 -1.3532 2.4157 -3.3303 H 1 noname 0.1229 47 H13 -2.9236 -1.2465 4.8841 H 1 noname 0.0312 48 H14 -1.8942 0.0398 5.5579 H 1 noname 0.0312 49 H15 -3.6446 0.0398 5.8810 H 1 noname 0.0312 50 H16 -4.9433 4.9094 0.9522 H 1 noname 0.1013 51 H17 -5.1741 4.1776 3.4111 H 1 noname 0.1552 52 H18 -2.3670 1.5958 -5.8679 H 1 noname 0.0495 53 H19 -3.6837 2.6041 -4.9658 H 1 noname 0.0495 54 H20 -0.6647 3.7462 -3.8111 H 1 noname 0.0642 55 H21 -2.1338 5.7527 -8.1985 H 1 noname 0.0839 56 H22 0.4089 5.8647 -4.6119 H 1 noname 0.0623 57 H23 -0.3037 6.8888 -6.7969 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 23 28 1 31 26 27 1 32 28 29 1 33 29 30 2 34 29 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 3 35 1 40 3 36 1 41 3 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 9 41 1 46 13 42 1 47 15 43 1 48 19 44 1 49 19 45 1 50 23 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 31 54 1 59 32 55 1 60 33 56 1 61 34 57 1 @SUBSTRUCTURE 1 noname 1