@MOLECULE 245516 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.6217 0.9728 -1.6020 O.2 1 noname -0.2509 2 C1 1.3718 1.0113 -0.3778 C.2 1 noname 0.1307 3 N1 1.6903 0.0362 0.5055 N.3 1 noname -0.1035 4 N2 0.7471 2.0303 0.2476 N.3 1 noname -0.1054 5 C2 1.2856 0.4672 1.7249 C.2 1 noname 0.0297 6 C3 2.2867 -1.2473 0.2463 C.3 1 noname 0.0491 7 C4 0.6456 1.6931 1.5329 C.2 1 noname 0.0326 8 C5 0.2889 3.2246 -0.3456 C.3 1 noname 0.0008 9 C6 1.3928 -0.0486 3.0317 C.2 1 noname 0.0154 10 C7 1.3153 -2.3728 -0.1083 C.3 1 noname 0.0633 11 C8 3.3875 -1.4228 -0.7948 C.3 1 noname -0.0107 12 C9 0.0134 2.3772 2.5875 C.2 1 noname 0.0271 13 C10 0.7160 0.6420 4.0953 C.2 1 noname 0.0415 14 C11 2.1808 -1.1610 3.3605 C.2 1 noname -0.0108 15 O2 2.1830 -3.4747 -0.3488 O.3 1 noname -0.3796 16 C12 3.2791 -2.9243 -1.0875 C.3 1 noname 0.0484 17 N3 0.0672 1.8010 3.8143 N.2 1 noname -0.2397 18 C13 0.7084 0.2354 5.4500 C.2 1 noname -0.0078 19 C14 2.2602 -1.5957 4.7208 C.2 1 noname -0.0326 20 C15 1.4978 -0.9016 5.7357 C.2 1 noname -0.0274 21 C16 3.1139 -2.7089 5.0688 C.2 1 noname -0.0208 22 C17 3.3552 -3.7894 4.1505 C.2 1 noname 0.0165 23 C18 3.7748 -2.7981 6.3476 C.2 1 noname -0.0199 24 N4 4.1806 -4.8110 4.5271 N.2 1 noname -0.2232 25 C19 4.6084 -3.8628 6.7525 C.2 1 noname 0.0074 26 C20 4.7820 -4.8698 5.7629 C.2 1 noname 0.0575 27 O3 5.5703 -5.9279 6.0485 O.3 1 noname -0.2422 28 C21 4.7867 -6.9577 6.6332 C.3 1 noname 0.0563 29 C22 5.6800 -8.1569 6.9570 C.3 1 noname -0.0162 30 C23 4.8357 -9.2665 7.5869 C.3 1 noname -0.0002 31 N5 5.6894 -10.4124 7.8963 N.3 1 noname -0.3092 32 C24 4.8826 -11.4727 8.4982 C.3 1 noname -0.0136 33 C25 6.7339 -10.0030 8.8337 C.3 1 noname -0.0136 34 H1 2.7009 -1.2319 1.2544 H 1 noname 0.0501 35 H2 0.0159 3.9360 0.4338 H 1 noname 0.0404 36 H3 1.0792 3.6493 -0.9646 H 1 noname 0.0404 37 H4 -0.5827 3.0117 -0.9646 H 1 noname 0.0404 38 H5 0.7181 -2.6207 0.7692 H 1 noname 0.0583 39 H6 0.8248 -2.1388 -1.0531 H 1 noname 0.0583 40 H7 3.1048 -0.8722 -1.6920 H 1 noname 0.0307 41 H8 4.3481 -1.2300 -0.3170 H 1 noname 0.0307 42 H9 -0.5041 3.3277 2.4577 H 1 noname 0.0857 43 H10 2.7235 -1.6801 2.5705 H 1 noname 0.0636 44 H11 3.0140 -3.0437 -2.1380 H 1 noname 0.0566 45 H12 4.1717 -3.4091 -0.6921 H 1 noname 0.0566 46 H13 0.1370 0.7590 6.2165 H 1 noname 0.0645 47 H14 1.5193 -1.2529 6.7673 H 1 noname 0.0629 48 H15 2.9075 -3.8345 3.1577 H 1 noname 0.0846 49 H16 3.6324 -1.9931 7.0687 H 1 noname 0.0631 50 H17 5.0744 -3.9035 7.7371 H 1 noname 0.0667 51 H18 4.4203 -6.5460 7.5736 H 1 noname 0.0573 52 H19 4.0813 -7.2612 5.8596 H 1 noname 0.0573 53 H20 6.0466 -8.5421 6.0055 H 1 noname 0.0303 54 H21 6.3855 -7.8269 7.7195 H 1 noname 0.0303 55 H22 4.4698 -8.8975 8.5450 H 1 noname 0.0431 56 H23 4.1309 -9.6127 6.8310 H 1 noname 0.0431 57 H24 4.9383 -11.3995 9.5843 H 1 noname 0.0394 58 H25 3.8458 -11.3656 8.1796 H 1 noname 0.0394 59 H26 5.2623 -12.4435 8.1796 H 1 noname 0.0394 60 H27 6.3800 -10.1417 9.8553 H 1 noname 0.0394 61 H28 7.6250 -10.6096 8.6724 H 1 noname 0.0394 62 H29 6.9754 -8.9524 8.6724 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 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 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 16 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 2 26 21 23 1 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 14 43 1 48 16 44 1 49 16 45 1 50 18 46 1 51 20 47 1 52 22 48 1 53 23 49 1 54 25 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1