@MOLECULE 127369 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 6.7525 0.0445 1.6250 O.2 1 noname -0.2509 2 C1 5.5260 0.2852 1.6439 C.2 1 noname 0.1315 3 N1 4.8920 1.1531 0.8085 N.3 1 noname -0.0966 4 N2 4.6460 -0.2776 2.4934 N.3 1 noname -0.1028 5 C2 3.5825 1.1521 1.1448 C.2 1 noname 0.0661 6 C3 5.4452 1.9085 -0.2886 C.3 1 noname 0.0261 7 C4 3.4564 0.2722 2.2277 C.2 1 noname 0.0538 8 C5 4.9241 -1.2547 3.4712 C.3 1 noname 0.0008 9 C6 2.4530 1.8051 0.6100 C.2 1 noname 0.0544 10 C7 5.6928 3.4206 0.0611 C.3 1 noname -0.0231 11 C8 6.5401 1.1731 -1.1322 C.3 1 noname -0.0231 12 C9 2.2316 0.0890 2.8942 C.2 1 noname 0.0381 13 N3 2.4452 2.5420 -0.5379 N.2 1 noname -0.2159 14 C10 1.2191 1.6203 1.3114 C.2 1 noname 0.0284 15 C11 7.0124 4.0183 -0.5133 C.3 1 noname 0.0096 16 C12 7.9565 1.5939 -0.6410 C.3 1 noname 0.0096 17 N4 1.1660 0.8017 2.4107 N.2 1 noname -0.2296 18 C13 1.2992 3.1046 -1.0329 C.2 1 noname 0.0261 19 C14 0.0423 2.2273 0.8419 C.2 1 noname 0.0051 20 N5 8.1738 3.0727 -0.5765 N.3 1 noname -0.0284 21 C15 1.3649 3.8192 -2.2448 C.2 1 noname -0.0027 22 C16 0.0745 2.9782 -0.3357 C.2 1 noname -0.0011 23 C17 9.4228 3.5582 -0.5751 C.2 1 noname 0.0511 24 C18 2.5803 4.5010 -2.6029 C.2 1 noname 0.0165 25 C19 0.2311 3.8749 -3.1370 C.2 1 noname -0.0083 26 O2 10.3971 2.7768 -0.6275 O.2 1 noname -0.2519 27 O3 9.6288 4.8911 -0.5171 O.3 1 noname -0.2003 28 N6 2.5887 5.1872 -3.7961 N.2 1 noname -0.2409 29 C20 0.2667 4.5981 -4.3577 C.2 1 noname 0.0072 30 C21 10.9523 5.4055 -0.5156 C.3 1 noname 0.0549 31 C22 1.4959 5.2476 -4.6476 C.2 1 noname 0.0346 32 C23 -0.6029 4.2636 -5.3892 C.2 1 noname -0.0389 33 C24 10.9056 6.9332 -0.4444 C.3 1 noname -0.0409 34 C25 1.6175 5.9473 -5.8424 C.2 1 noname -0.0151 35 C26 -0.2693 4.5648 -6.7046 C.2 1 noname -0.0590 36 C27 0.7260 5.5882 -6.9058 C.2 1 noname -0.0514 37 H1 4.5792 1.8850 -0.9502 H 1 noname 0.0477 38 H2 4.8007 -0.8210 4.4636 H 1 noname 0.0404 39 H3 4.2373 -2.0928 3.3529 H 1 noname 0.0404 40 H4 5.9493 -1.6055 3.3529 H 1 noname 0.0404 41 H5 4.8884 3.9728 -0.4247 H 1 noname 0.0296 42 H6 5.8039 3.4599 1.1447 H 1 noname 0.0296 43 H7 6.4400 0.1089 -0.9192 H 1 noname 0.0296 44 H8 6.4451 1.5353 -2.1559 H 1 noname 0.0296 45 H9 2.1132 -0.5769 3.7490 H 1 noname 0.0857 46 H10 6.8052 4.2720 -1.5529 H 1 noname 0.0437 47 H11 7.3252 4.7945 0.1852 H 1 noname 0.0437 48 H12 8.0403 1.2523 0.3907 H 1 noname 0.0437 49 H13 8.6625 1.2387 -1.3917 H 1 noname 0.0437 50 H14 -0.8933 2.1160 1.3899 H 1 noname 0.0646 51 H15 -0.8350 3.4543 -0.7020 H 1 noname 0.0646 52 H16 3.4766 4.4977 -1.9826 H 1 noname 0.0846 53 H17 -0.6885 3.3499 -2.8787 H 1 noname 0.0637 54 H18 11.4061 5.0383 0.4049 H 1 noname 0.0570 55 H19 11.3743 5.1253 -1.4808 H 1 noname 0.0570 56 H20 -1.5463 3.7651 -5.1667 H 1 noname 0.0629 57 H21 10.8960 7.2481 0.5991 H 1 noname 0.0254 58 H22 11.7834 7.3471 -0.9407 H 1 noname 0.0254 59 H23 10.0042 7.2927 -0.9407 H 1 noname 0.0254 60 H24 2.3679 6.7318 -5.9398 H 1 noname 0.0645 61 H25 -0.7554 4.0341 -7.5232 H 1 noname 0.0622 62 H26 0.8049 6.0937 -7.8683 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 2 30 23 27 1 31 24 28 2 32 25 29 1 33 27 30 1 34 28 31 1 35 29 32 2 36 29 31 1 37 30 33 1 38 31 34 2 39 32 35 1 40 34 36 1 41 35 36 2 42 6 37 1 43 8 38 1 44 8 39 1 45 8 40 1 46 10 41 1 47 10 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 15 46 1 52 15 47 1 53 16 48 1 54 16 49 1 55 19 50 1 56 22 51 1 57 24 52 1 58 25 53 1 59 30 54 1 60 30 55 1 61 32 56 1 62 33 57 1 63 33 58 1 64 33 59 1 65 34 60 1 66 35 61 1 67 36 62 1 @SUBSTRUCTURE 1 noname 1