@MOLECULE 125279 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0383 0.9502 2.4906 O.3 1 noname -0.2487 2 C1 -1.9129 0.2362 2.7053 C.2 1 noname 0.0324 3 C2 -3.6400 0.5311 1.2746 C.3 1 noname 0.0440 4 N1 -0.7050 0.6973 2.2153 N.2 1 noname -0.2277 5 C3 -1.9801 -0.9797 3.4311 C.2 1 noname 0.0027 6 C4 0.5002 0.0308 2.3559 C.2 1 noname 0.0075 7 C5 -0.7569 -1.6612 3.5896 C.2 1 noname -0.0267 8 C6 0.5016 -1.2133 3.0455 C.2 1 noname -0.0102 9 N2 1.6464 -1.9635 3.1683 N.3 1 noname 0.0060 10 C7 1.6899 -3.1809 3.7967 C.2 1 noname 0.0198 11 N3 0.8595 -4.1429 3.2749 N.2 1 noname -0.2524 12 C8 2.3407 -3.3372 5.0569 C.2 1 noname 0.0001 13 C9 0.5420 -5.2754 3.9501 C.2 1 noname -0.0038 14 C10 3.1374 -2.3047 5.6261 C.2 1 noname 0.0643 15 C11 2.0414 -4.5425 5.7498 C.2 1 noname -0.0202 16 C12 1.1438 -5.4768 5.2040 C.2 1 noname -0.0190 17 N4 3.8175 -1.4247 4.8187 N.2 1 noname -0.2499 18 C13 3.2851 -2.1340 7.0302 C.2 1 noname 0.0375 19 N5 0.9323 -6.6187 5.8574 N.3 1 noname -0.1372 20 C14 4.6642 -0.4433 5.2587 C.2 1 noname 0.0551 21 N6 2.7553 -2.7707 8.0794 N.2 1 noname -0.2203 22 C15 4.1685 -1.1590 7.4635 C.2 1 noname 0.1149 23 C16 -0.2028 -6.4843 6.6831 C.3 1 noname 0.0252 24 N7 4.8393 -0.3388 6.6081 N.2 1 noname -0.2290 25 C17 5.3479 0.4499 4.3280 C.3 1 noname 0.0663 26 C18 3.3287 -2.2152 9.1639 C.2 1 noname -0.0476 27 N8 4.1892 -1.2404 8.8032 N.3 1 noname 0.0020 28 C19 -0.4346 -7.7354 7.3990 C.2 1 noname -0.0487 29 C20 -1.5052 -7.8447 8.2788 C.2 1 noname -0.0531 30 C21 0.4153 -8.8174 7.2008 C.2 1 noname -0.0531 31 C22 -1.7259 -9.0358 8.9604 C.2 1 noname -0.0594 32 C23 0.1946 -10.0085 7.8825 C.2 1 noname -0.0594 33 C24 -0.8760 -10.1177 8.7622 C.2 1 noname -0.0613 34 H1 -3.6595 -0.5581 1.2354 H 1 noname 0.0535 35 H2 -4.6589 0.9148 1.2223 H 1 noname 0.0535 36 H3 -3.0636 0.9148 0.4328 H 1 noname 0.0535 37 H4 -2.9131 -1.3661 3.8414 H 1 noname 0.0667 38 H5 1.4091 0.4669 1.9413 H 1 noname 0.0857 39 H6 -0.7858 -2.5864 4.1651 H 1 noname 0.0641 40 H7 2.5028 -1.6003 2.7751 H 1 noname 0.1358 41 H8 -0.1584 -5.9848 3.5092 H 1 noname 0.0856 42 H9 2.5066 -4.7531 6.7128 H 1 noname 0.0648 43 H10 1.5208 -7.4320 5.7476 H 1 noname 0.1285 44 H11 0.0494 -5.7267 7.4250 H 1 noname 0.0482 45 H12 -1.0490 -6.3309 6.0134 H 1 noname 0.0482 46 H13 5.9162 1.1924 4.8881 H 1 noname 0.0312 47 H14 6.0256 -0.1289 3.7005 H 1 noname 0.0312 48 H15 4.6122 0.9530 3.7005 H 1 noname 0.0312 49 H16 3.1244 -2.5135 10.1922 H 1 noname 0.1013 50 H17 4.7483 -0.6736 9.4246 H 1 noname 0.1552 51 H18 -2.1716 -6.9963 8.4342 H 1 noname 0.0626 52 H19 1.2548 -8.7317 6.5109 H 1 noname 0.0626 53 H20 -2.5654 -9.1215 9.6503 H 1 noname 0.0622 54 H21 0.8610 -10.8569 7.7270 H 1 noname 0.0622 55 H22 -1.0491 -11.0518 9.2967 H 1 noname 0.0622 @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 2 33 28 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 3 34 1 39 3 35 1 40 3 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 9 40 1 45 13 41 1 46 15 42 1 47 19 43 1 48 23 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 29 51 1 56 30 52 1 57 31 53 1 58 32 54 1 59 33 55 1 @SUBSTRUCTURE 1 noname 1