@MOLECULE 50400350 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 8.7541 2.0602 3.4854 O.2 1 noname -0.2747 2 C1 7.6381 1.8667 2.9565 C.2 1 noname 0.0382 3 N1 6.5309 1.8613 3.7112 N.3 1 noname -0.1344 4 N2 7.5491 1.6646 1.6348 N.3 1 noname -0.0587 5 C2 5.3346 1.6538 3.1443 C.2 1 noname -0.0038 6 C3 8.4891 2.2562 0.7662 C.3 1 noname 0.0011 7 C4 5.2691 0.8361 1.9707 C.2 1 noname -0.0224 8 C5 4.1846 2.2596 3.7403 C.2 1 noname -0.0224 9 C6 8.1631 1.8695 -0.6778 C.3 1 noname -0.0521 10 C7 3.9942 0.6209 1.3676 C.2 1 noname -0.0124 11 C8 2.9210 2.0347 3.1278 C.2 1 noname -0.0124 12 C9 2.8134 1.2218 1.9391 C.2 1 noname -0.0186 13 C10 1.5433 1.0717 1.3180 C.2 1 noname 0.0677 14 N3 0.4370 1.6426 1.8679 N.2 1 noname -0.2423 15 N4 1.3748 0.4242 0.1325 N.2 1 noname -0.2624 16 C11 -0.7986 1.6344 1.3114 C.2 1 noname 0.0483 17 C12 0.1767 0.3355 -0.4916 C.2 1 noname 0.0234 18 N5 -1.7278 2.3933 1.9616 N.3 1 noname -0.0904 19 C13 -0.9769 0.9468 0.0802 C.2 1 noname -0.0084 20 C14 0.1611 -0.3900 -1.7816 C.3 1 noname 0.0530 21 C15 -2.6412 1.7895 2.9225 C.3 1 noname 0.0281 22 C16 -1.6209 3.8318 1.7848 C.3 1 noname 0.0281 23 C17 -2.2650 0.8867 -0.6672 C.3 1 noname 0.0360 24 C18 -0.9219 0.1931 -2.7232 C.3 1 noname 0.0119 25 C19 -2.8073 2.6856 4.1965 C.3 1 noname 0.0599 26 C20 -1.5213 4.5288 3.1817 C.3 1 noname 0.0599 27 N6 -2.0890 0.7790 -2.1009 N.3 1 noname -0.0573 28 O2 -1.7024 3.6275 4.3071 O.3 1 noname -0.3786 29 C21 -3.0323 1.3381 -2.9288 C.2 1 noname 0.0859 30 N7 -3.6609 0.6101 -3.9197 N.2 1 noname -0.2338 31 N8 -3.3539 2.6708 -2.8205 N.2 1 noname -0.2338 32 C22 -4.5530 1.1731 -4.7926 C.2 1 noname 0.0097 33 C23 -4.2263 3.2766 -3.6729 C.2 1 noname 0.0097 34 C24 -4.8542 2.5477 -4.7041 C.2 1 noname -0.0294 35 H1 6.5981 2.0136 4.7074 H 1 noname 0.1384 36 H2 6.7939 1.0821 1.3023 H 1 noname 0.1323 37 H3 8.3425 3.3312 0.8715 H 1 noname 0.0430 38 H4 9.4472 1.8084 1.0299 H 1 noname 0.0430 39 H5 6.1678 0.3884 1.5467 H 1 noname 0.0639 40 H6 4.2688 2.8752 4.6359 H 1 noname 0.0639 41 H7 8.1429 0.7834 -0.7673 H 1 noname 0.0243 42 H8 7.1890 2.2749 -0.9514 H 1 noname 0.0243 43 H9 8.9253 2.2749 -1.3433 H 1 noname 0.0243 44 H10 3.9227 0.0002 0.4745 H 1 noname 0.0630 45 H11 2.0331 2.4862 3.5703 H 1 noname 0.0630 46 H12 1.1301 -0.1953 -2.2414 H 1 noname 0.0345 47 H13 -0.1330 -1.4118 -1.5420 H 1 noname 0.0345 48 H14 -3.6047 1.7563 2.4140 H 1 noname 0.0459 49 H15 -2.1554 0.8637 3.2308 H 1 noname 0.0459 50 H16 -0.6780 3.9904 1.2615 H 1 noname 0.0459 51 H17 -2.5592 4.1377 1.3221 H 1 noname 0.0459 52 H18 -2.7555 -0.0386 -0.3650 H 1 noname 0.0488 53 H19 -2.7610 1.8440 -0.5071 H 1 noname 0.0488 54 H20 -0.4600 1.0309 -3.2456 H 1 noname 0.0439 55 H21 -1.3252 -0.6465 -3.2892 H 1 noname 0.0439 56 H22 -3.6958 3.3015 4.0575 H 1 noname 0.0580 57 H23 -2.7226 2.0407 5.0711 H 1 noname 0.0580 58 H24 -0.4993 4.8923 3.2881 H 1 noname 0.0580 59 H25 -2.3575 5.2242 3.2550 H 1 noname 0.0580 60 H26 -5.0164 0.5367 -5.5464 H 1 noname 0.0841 61 H27 -4.4210 4.3396 -3.5304 H 1 noname 0.0841 62 H28 -5.5418 3.0256 -5.4018 H 1 noname 0.0655 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 27 1 30 25 28 1 31 26 28 1 32 27 29 1 33 29 30 2 34 29 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 3 35 1 40 4 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 20 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 32 60 1 65 33 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1