@MOLECULE 222621 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 2.2878 0.7684 4.5057 O.2 1 noname -0.2544 2 C1 2.9454 1.7348 4.0627 C.2 1 noname 0.1200 3 N1 3.7895 2.3956 4.8667 N.3 1 noname -0.1272 4 N2 2.8062 2.1099 2.7838 N.3 1 noname -0.1237 5 C2 3.9286 2.0205 6.1456 C.2 1 noname -0.0219 6 C3 1.9622 1.4490 1.9798 C.2 1 noname -0.0050 7 C4 4.8042 2.7060 6.9796 C.2 1 noname -0.0266 8 C5 3.1974 0.9459 6.6382 C.2 1 noname -0.0266 9 C6 2.2593 1.3818 0.5809 C.2 1 noname -0.0221 10 C7 0.8005 0.8397 2.5569 C.2 1 noname -0.0221 11 C8 4.9485 2.3169 8.3062 C.2 1 noname -0.0284 12 C9 3.3417 0.5568 7.9648 C.2 1 noname -0.0284 13 C10 1.3649 0.6747 -0.2711 C.2 1 noname -0.0136 14 C11 -0.0843 0.1362 1.6934 C.2 1 noname -0.0136 15 C12 4.2173 1.2423 8.7988 C.2 1 noname -0.0208 16 C13 0.1947 0.0445 0.2717 C.2 1 noname -0.0183 17 N3 4.3564 0.8672 10.0777 N.3 1 noname -0.1409 18 C14 -0.6593 -0.6605 -0.6199 C.2 1 noname 0.0540 19 C15 4.6688 1.7755 11.0121 C.2 1 noname 0.1270 20 N4 -1.7424 -1.2967 -0.0955 N.2 1 noname -0.2228 21 N5 -0.5169 -0.7601 -1.9848 N.2 1 noname -0.2475 22 O2 4.7986 1.4256 12.2051 O.2 1 noname -0.2773 23 C16 4.8576 3.1737 10.6368 C.3 1 noname 0.0098 24 C17 -2.6492 -1.9597 -0.8621 C.2 1 noname 0.0690 25 C18 -1.3703 -1.4325 -2.8201 C.2 1 noname 0.0405 26 N6 -3.7344 -2.3816 -0.1878 N.3 1 noname -0.0808 27 C19 -2.5074 -2.0716 -2.2785 C.2 1 noname 0.0399 28 C20 -3.8160 -3.7220 0.3562 C.3 1 noname 0.0282 29 C21 -4.6568 -1.3447 0.2124 C.3 1 noname 0.0282 30 O3 -3.3958 -2.7398 -3.0444 O.3 1 noname -0.2584 31 C22 -4.4616 -3.7784 1.8044 C.3 1 noname 0.0599 32 C23 -4.6442 -1.2187 1.7650 C.3 1 noname 0.0599 33 C24 -4.4156 -1.8493 -3.4728 C.3 1 noname 0.0508 34 O4 -4.5779 -2.4877 2.5111 O.3 1 noname -0.3786 35 C25 -5.4225 -2.6067 -4.3408 C.3 1 noname -0.0410 36 H1 4.3208 3.1764 4.5088 H 1 noname 0.1385 37 H2 3.3376 2.8907 2.4259 H 1 noname 0.1385 38 H3 5.3776 3.5487 6.5933 H 1 noname 0.0639 39 H4 2.5108 0.4084 5.9842 H 1 noname 0.0639 40 H5 3.1496 1.8599 0.1724 H 1 noname 0.0639 41 H6 0.5953 0.9096 3.6251 H 1 noname 0.0639 42 H7 5.6351 2.8545 8.9602 H 1 noname 0.0639 43 H8 2.7683 -0.2858 8.3511 H 1 noname 0.0639 44 H9 1.5761 0.6158 -1.3388 H 1 noname 0.0630 45 H10 -0.9724 -0.3307 2.1193 H 1 noname 0.0630 46 H11 4.2258 -0.1000 10.3373 H 1 noname 0.1370 47 H12 4.9400 3.7835 11.5365 H 1 noname 0.0324 48 H13 5.7689 3.2717 10.0468 H 1 noname 0.0324 49 H14 4.0050 3.5099 10.0468 H 1 noname 0.0324 50 H15 -1.1503 -1.4583 -3.8873 H 1 noname 0.0869 51 H16 -4.4873 -4.2457 -0.3245 H 1 noname 0.0459 52 H17 -2.7765 -4.0372 0.4462 H 1 noname 0.0459 53 H18 -4.2566 -0.4210 -0.2057 H 1 noname 0.0459 54 H19 -5.6423 -1.6980 -0.0909 H 1 noname 0.0459 55 H20 -5.4949 -4.1008 1.6765 H 1 noname 0.0580 56 H21 -3.7830 -4.3588 2.4295 H 1 noname 0.0580 57 H22 -3.7194 -0.7044 2.0265 H 1 noname 0.0580 58 H23 -5.6053 -0.7899 2.0487 H 1 noname 0.0580 59 H24 -4.9255 -1.5319 -2.5632 H 1 noname 0.0569 60 H25 -3.9140 -1.1136 -4.1014 H 1 noname 0.0569 61 H26 -6.1276 -3.1370 -3.7007 H 1 noname 0.0254 62 H27 -5.9636 -1.9000 -4.9701 H 1 noname 0.0254 63 H28 -4.8936 -3.3225 -4.9701 H 1 noname 0.0254 @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 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 24 26 1 28 24 27 2 29 25 27 1 30 26 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 30 33 1 36 31 34 1 37 32 34 1 38 33 35 1 39 3 36 1 40 4 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 17 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 25 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 31 55 1 59 31 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 35 61 1 65 35 62 1 66 35 63 1 @SUBSTRUCTURE 1 noname 1