@MOLECULE 69860984 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.6387 -0.9819 0.8706 O.3 1 noname -0.2709 2 N1 4.7715 -2.7918 1.5098 N.3 1 noname -0.3070 3 C1 0.3453 -2.0780 -1.4605 C.2 1 noname -0.0172 4 C2 0.9689 -2.6437 -2.5756 C.2 1 noname -0.0243 5 C3 0.5234 -0.6838 -1.2907 C.2 1 noname -0.0116 6 C4 1.1531 -4.1111 -2.7296 C.3 1 noname -0.0295 7 C5 -0.4300 -2.7396 -0.3770 C.2 1 noname -0.0399 8 C6 1.7199 -1.9330 -3.6202 C.2 1 noname -0.0425 9 C7 1.2075 -0.1680 -0.1473 C.2 1 noname 0.0118 10 C8 0.0581 0.2651 -2.2371 C.2 1 noname -0.0393 11 C9 2.9752 -1.4308 0.6319 C.3 1 noname 0.0661 12 C10 3.4079 -2.3457 1.7757 C.3 1 noname 0.0217 13 C11 -0.0058 -5.0540 -3.1306 C.3 1 noname -0.0612 14 C12 1.4204 1.2250 0.0102 C.2 1 noname -0.0272 15 C13 -0.4154 -4.1238 -0.0250 C.2 1 noname -0.0450 16 C14 -1.3044 -1.9832 0.4838 C.2 1 noname -0.0450 17 C15 1.5911 -2.1908 -5.0285 C.2 1 noname -0.0481 18 C16 2.7345 -0.9706 -3.3190 C.2 1 noname -0.0481 19 C17 0.2836 1.6505 -2.0863 C.2 1 noname -0.0691 20 C18 0.9741 2.1356 -0.9620 C.2 1 noname -0.0523 21 C19 -1.3681 -4.7011 0.8671 C.2 1 noname -0.0569 22 C20 -2.1227 -2.5229 1.4970 C.2 1 noname -0.0569 23 C21 2.4710 -1.6602 -6.0078 C.2 1 noname -0.0580 24 C22 3.5835 -0.3903 -4.2964 C.2 1 noname -0.0580 25 C23 -2.2013 -3.9010 1.6599 C.2 1 noname -0.0582 26 C24 3.4879 -0.7676 -5.6454 C.2 1 noname -0.0601 27 C25 5.2157 -3.6717 2.5896 C.3 1 noname -0.0135 28 C26 4.8078 -3.5194 0.2422 C.3 1 noname -0.0135 29 H1 1.6566 -4.5085 -1.8483 H 1 noname 0.0313 30 H2 1.8162 -4.2089 -3.5892 H 1 noname 0.0313 31 H3 -0.4358 -0.0390 -3.0846 H 1 noname 0.0630 32 H4 3.0110 -1.9820 -0.3077 H 1 noname 0.0585 33 H5 3.6609 -0.5918 0.5131 H 1 noname 0.0585 34 H6 2.7451 -3.2099 1.8202 H 1 noname 0.0454 35 H7 3.3739 -1.8202 2.7300 H 1 noname 0.0454 36 H8 0.3610 -6.0791 -3.1818 H 1 noname 0.0234 37 H9 -0.8006 -4.9892 -2.3874 H 1 noname 0.0234 38 H10 -0.3945 -4.7580 -4.1049 H 1 noname 0.0234 39 H11 1.9132 1.5873 0.8402 H 1 noname 0.0650 40 H12 0.3024 -4.7440 -0.3836 H 1 noname 0.0629 41 H13 -1.3645 -0.9690 0.4137 H 1 noname 0.0629 42 H14 0.8612 -2.8083 -5.3777 H 1 noname 0.0629 43 H15 2.9321 -0.6749 -2.3686 H 1 noname 0.0629 44 H16 -0.0419 2.3187 -2.7998 H 1 noname 0.0622 45 H17 1.1413 3.1383 -0.8445 H 1 noname 0.0623 46 H18 -1.4630 -5.7177 0.9765 H 1 noname 0.0622 47 H19 -2.6589 -1.9116 2.1203 H 1 noname 0.0622 48 H20 2.3998 -1.9469 -6.9981 H 1 noname 0.0622 49 H21 4.3232 0.2956 -4.0318 H 1 noname 0.0622 50 H22 -2.8498 -4.3097 2.3601 H 1 noname 0.0622 51 H23 4.1541 -0.3992 -6.3541 H 1 noname 0.0622 52 H24 6.2343 -4.0050 2.3909 H 1 noname 0.0394 53 H25 4.5553 -4.5369 2.6482 H 1 noname 0.0394 54 H26 5.1886 -3.1293 3.5346 H 1 noname 0.0394 55 H27 5.8264 -3.8526 0.0435 H 1 noname 0.0394 56 H28 4.1474 -4.3845 0.3008 H 1 noname 0.0394 57 H29 4.4766 -2.8634 -0.5629 H 1 noname 0.0394 @BOND 1 1 9 1 2 1 11 1 3 2 12 1 4 2 27 1 5 2 28 1 6 3 4 2 7 3 5 1 8 3 7 1 9 4 6 1 10 4 8 1 11 5 9 1 12 5 10 2 13 6 13 1 14 6 29 1 15 6 30 1 16 7 15 2 17 7 16 1 18 8 17 2 19 8 18 1 20 9 14 2 21 10 19 1 22 10 31 1 23 11 12 1 24 11 32 1 25 11 33 1 26 12 34 1 27 12 35 1 28 13 36 1 29 13 37 1 30 13 38 1 31 14 20 1 32 14 39 1 33 15 21 1 34 15 40 1 35 16 22 2 36 16 41 1 37 17 23 1 38 17 42 1 39 18 24 2 40 18 43 1 41 19 20 2 42 19 44 1 43 20 45 1 44 21 25 2 45 21 46 1 46 22 25 1 47 22 47 1 48 23 26 2 49 23 48 1 50 24 26 1 51 24 49 1 52 25 50 1 53 26 51 1 54 27 52 1 55 27 53 1 56 27 54 1 57 28 55 1 58 28 56 1 59 28 57 1 @SUBSTRUCTURE 1 noname 1