@MOLECULE 69 73 1 SMALL USER_CHARGES @ATOM 1 C1 1.5671 -0.0351 -0.1462 C.3 1 noname 0.0424 2 O1 0.1396 0.1314 -0.0967 O.3 1 noname -0.2654 3 C2 -0.2793 0.7511 1.0493 C.2 1 noname 0.0455 4 C3 -0.5585 -0.0169 2.2004 C.2 1 noname 0.0602 5 C4 -0.9396 0.6243 3.3932 C.2 1 noname 0.0380 6 C5 -1.1477 2.0137 3.4108 C.2 1 noname 0.0462 7 C6 -0.9402 2.7990 2.2403 C.2 1 noname -0.0126 8 C7 -0.4717 2.1498 1.0712 C.2 1 noname 0.0265 9 C8 -1.2489 4.1860 2.3219 C.2 1 noname 0.0373 10 N1 -1.7063 4.6661 3.5142 N.2 1 noname -0.2423 11 C9 -1.8686 3.9047 4.6208 C.2 1 noname 0.0406 12 N2 -1.5866 2.5867 4.5590 N.2 1 noname -0.2519 13 N3 -1.1493 5.0186 1.2301 N.3 1 noname 0.0033 14 C10 -1.7265 6.2554 1.1018 C.2 1 noname -0.0297 15 C11 -2.4027 6.5377 -0.1046 C.2 1 noname -0.0492 16 C12 -3.2794 7.6383 -0.1901 C.2 1 noname -0.0357 17 C13 -3.4802 8.4834 0.9228 C.2 1 noname -0.0441 18 C14 -2.6356 8.3221 2.0483 C.2 1 noname -0.0357 19 C15 -1.7557 7.2286 2.1279 C.2 1 noname -0.0492 20 N4 -4.5973 9.2744 0.9300 N.3 1 noname -0.1447 21 C16 -4.8909 10.2928 1.7900 C.2 1 noname 0.0840 22 O2 -3.9595 11.0106 2.2297 O.2 1 noname -0.2777 23 C17 -6.2224 10.4598 2.2794 C.2 1 noname -0.0105 24 C18 -6.4638 11.2431 3.4387 C.2 1 noname -0.0127 25 C19 -7.7386 11.2933 4.0334 C.2 1 noname -0.0455 26 C20 -8.8139 10.5869 3.4706 C.2 1 noname -0.0389 27 C21 -8.6079 9.8352 2.3024 C.2 1 noname -0.0455 28 C22 -7.3321 9.7808 1.7079 C.2 1 noname -0.0127 29 O3 -0.4605 -1.3835 2.1747 O.3 1 noname -0.2606 30 C23 -1.7185 -2.0241 1.8664 C.3 1 noname 0.0547 31 C24 -1.5858 -3.5524 2.0714 C.3 1 noname -0.0162 32 C25 -2.9285 -4.3086 1.8380 C.3 1 noname 0.0006 33 N5 -2.8481 -5.8069 1.9228 N.3 1 noname -0.2986 34 C26 -4.0920 -6.4867 1.4330 C.3 1 noname 0.0219 35 C27 -3.9455 -8.0285 1.4972 C.3 1 noname 0.0595 36 O4 -3.5804 -8.4566 2.8232 O.3 1 noname -0.3786 37 C28 -2.3534 -7.8660 3.2857 C.3 1 noname 0.0595 38 C29 -2.4317 -6.3220 3.2655 C.3 1 noname 0.0219 39 H1 1.9628 -0.0813 0.8684 H 1 noname 0.0535 40 H2 1.8071 -0.9591 -0.6722 H 1 noname 0.0535 41 H3 2.0133 0.8088 -0.6722 H 1 noname 0.0535 42 H4 -1.0738 0.0433 4.3056 H 1 noname 0.0674 43 H5 -0.2565 2.7342 0.1766 H 1 noname 0.0659 44 H6 -2.2225 4.3482 5.5515 H 1 noname 0.1062 45 H7 -0.6001 4.6905 0.4485 H 1 noname 0.1357 46 H8 -2.2468 5.9017 -0.9760 H 1 noname 0.0639 47 H9 -3.8059 7.8372 -1.1236 H 1 noname 0.0639 48 H10 -2.6632 9.0471 2.8618 H 1 noname 0.0639 49 H11 -1.0936 7.1350 2.9886 H 1 noname 0.0639 50 H12 -5.2863 9.0842 0.2165 H 1 noname 0.1374 51 H13 -5.6518 11.8192 3.8824 H 1 noname 0.0630 52 H14 -7.8943 11.8835 4.9364 H 1 noname 0.0622 53 H15 -9.7989 10.6219 3.9360 H 1 noname 0.0622 54 H16 -9.4408 9.2921 1.8558 H 1 noname 0.0622 55 H17 -7.2018 9.2046 0.7919 H 1 noname 0.0630 56 H18 -2.4271 -1.6469 2.6037 H 1 noname 0.0572 57 H19 -1.8872 -1.8414 0.8051 H 1 noname 0.0572 58 H20 -0.9019 -3.9005 1.2973 H 1 noname 0.0303 59 H21 -1.3359 -3.6932 3.1230 H 1 noname 0.0303 60 H22 -3.5871 -4.0189 2.6568 H 1 noname 0.0431 61 H23 -3.2178 -4.1038 0.8073 H 1 noname 0.0431 62 H24 -4.8783 -6.2112 2.1359 H 1 noname 0.0454 63 H25 -4.1833 -6.2182 0.3805 H 1 noname 0.0454 64 H26 -4.9289 -8.4635 1.3185 H 1 noname 0.0579 65 H27 -3.1026 -8.3088 0.8655 H 1 noname 0.0579 66 H28 -2.2624 -8.1793 4.3257 H 1 noname 0.0579 67 H29 -1.6010 -8.1688 2.5574 H 1 noname 0.0579 68 H30 -3.2291 -6.0364 3.9516 H 1 noname 0.0454 69 H31 -1.4187 -5.9515 3.4228 H 1 noname 0.0454 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 6 7 1 7 7 8 2 8 3 8 1 9 7 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 6 12 1 14 9 13 1 15 13 14 1 16 14 15 2 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 2 21 14 19 1 22 17 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 2 27 24 25 1 28 25 26 2 29 26 27 1 30 27 28 2 31 23 28 1 32 4 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 36 37 1 41 37 38 1 42 33 38 1 43 1 39 1 44 1 40 1 45 1 41 1 46 5 42 1 47 8 43 1 48 11 44 1 49 13 45 1 50 15 46 1 51 16 47 1 52 18 48 1 53 19 49 1 54 20 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 34 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1