@MOLECULE 245511 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 5.4338 -2.7147 0.7660 O.2 1 noname -0.2510 2 C1 4.4493 -1.9649 0.9420 C.2 1 noname 0.1303 3 N1 4.0889 -0.9567 0.1030 N.3 1 noname -0.1045 4 N2 3.6054 -2.0479 1.9863 N.3 1 noname -0.1055 5 C2 2.9725 -0.3882 0.6333 C.2 1 noname 0.0296 6 C3 4.7570 -0.5511 -1.1161 C.3 1 noname 0.0279 7 C4 2.7090 -1.0692 1.8265 C.2 1 noname 0.0324 8 C5 3.6563 -2.9823 3.0410 C.3 1 noname 0.0008 9 C6 2.1205 0.6673 0.2221 C.2 1 noname 0.0152 10 C7 5.6697 0.7135 -0.9120 C.3 1 noname -0.0129 11 C8 5.2842 -1.6997 -2.0443 C.3 1 noname -0.0129 12 C9 1.6557 -0.7087 2.6887 C.2 1 noname 0.0271 13 C10 1.0741 1.0494 1.1424 C.2 1 noname 0.0415 14 C11 2.2079 1.3330 -1.0234 C.2 1 noname -0.0108 15 C12 6.9664 0.6827 -1.7681 C.3 1 noname 0.0482 16 C13 6.8176 -1.8609 -1.8579 C.3 1 noname 0.0482 17 N3 0.8952 0.3566 2.3047 N.2 1 noname -0.2398 18 C14 0.1770 2.1157 0.8852 C.2 1 noname -0.0078 19 C15 1.2997 2.3877 -1.3438 C.2 1 noname -0.0326 20 O2 7.6068 -0.6275 -1.8615 O.3 1 noname -0.3811 21 C16 0.3187 2.7659 -0.3644 C.2 1 noname -0.0274 22 C17 1.3795 3.0415 -2.6377 C.2 1 noname -0.0208 23 C18 2.6288 3.1899 -3.3255 C.2 1 noname 0.0165 24 C19 0.1910 3.5392 -3.2689 C.2 1 noname -0.0199 25 N4 2.6322 3.8095 -4.5418 N.2 1 noname -0.2232 26 C20 0.2002 4.1744 -4.5278 C.2 1 noname 0.0074 27 C21 1.4872 4.3025 -5.1256 C.2 1 noname 0.0575 28 O3 1.6016 4.9026 -6.3381 O.3 1 noname -0.2422 29 C22 1.8600 6.2893 -6.1171 C.3 1 noname 0.0563 30 C23 2.0204 6.9142 -7.4753 C.3 1 noname -0.0161 31 C24 2.2312 8.4189 -7.2809 C.3 1 noname 0.0004 32 N5 2.4075 9.0288 -8.6176 N.3 1 noname -0.3030 33 C25 2.4386 10.4963 -8.4907 C.3 1 noname -0.0006 34 C26 1.1373 9.1497 -9.3822 C.3 1 noname -0.0006 35 C27 1.1371 10.6739 -9.2850 C.3 1 noname -0.0275 36 H1 3.8821 -0.2228 -1.6773 H 1 noname 0.0478 37 H2 3.6365 -3.9927 2.6325 H 1 noname 0.0404 38 H3 4.5747 -2.8384 3.6100 H 1 noname 0.0404 39 H4 2.7968 -2.8384 3.6958 H 1 noname 0.0404 40 H5 5.0950 1.5647 -1.2772 H 1 noname 0.0306 41 H6 6.0006 0.6845 0.1262 H 1 noname 0.0306 42 H7 4.8294 -2.6256 -1.6922 H 1 noname 0.0306 43 H8 5.1288 -1.3728 -3.0725 H 1 noname 0.0306 44 H9 1.4373 -1.2344 3.6182 H 1 noname 0.0857 45 H10 2.9756 1.0330 -1.7367 H 1 noname 0.0636 46 H11 6.6741 0.9156 -2.7920 H 1 noname 0.0566 47 H12 7.6982 1.3066 -1.2549 H 1 noname 0.0566 48 H13 6.9661 -2.2675 -0.8576 H 1 noname 0.0566 49 H14 7.1786 -2.4090 -2.7282 H 1 noname 0.0566 50 H15 -0.5800 2.4189 1.6084 H 1 noname 0.0645 51 H16 -0.3567 3.5933 -0.5819 H 1 noname 0.0629 52 H17 3.5765 2.8314 -2.9236 H 1 noname 0.0846 53 H18 -0.7695 3.4290 -2.7656 H 1 noname 0.0631 54 H19 -0.7128 4.5366 -5.0002 H 1 noname 0.0667 55 H20 0.9637 6.7029 -5.6549 H 1 noname 0.0573 56 H21 2.8173 6.3485 -5.5991 H 1 noname 0.0573 57 H22 2.9377 6.5088 -7.9022 H 1 noname 0.0303 58 H23 1.0721 6.7824 -7.9965 H 1 noname 0.0303 59 H24 1.3100 8.8322 -6.8703 H 1 noname 0.0431 60 H25 3.1737 8.5556 -6.7507 H 1 noname 0.0431 61 H26 2.2928 10.7771 -7.4477 H 1 noname 0.0431 62 H27 3.2860 10.8945 -9.0490 H 1 noname 0.0431 63 H28 1.2941 8.8334 -10.4135 H 1 noname 0.0431 64 H29 0.3148 8.7305 -8.8027 H 1 noname 0.0431 65 H30 0.3261 11.0343 -8.6521 H 1 noname 0.0292 66 H31 1.3183 11.1367 -10.2550 H 1 noname 0.0292 @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 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 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 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 32 33 1 38 32 34 1 39 33 35 1 40 34 35 1 41 6 36 1 42 8 37 1 43 8 38 1 44 8 39 1 45 10 40 1 46 10 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 14 45 1 51 15 46 1 52 15 47 1 53 16 48 1 54 16 49 1 55 18 50 1 56 21 51 1 57 23 52 1 58 24 53 1 59 26 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 33 61 1 67 33 62 1 68 34 63 1 69 34 64 1 70 35 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1