@MOLECULE 245477 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 1.6323 0.9822 -1.5773 O.2 1 noname -0.2508 2 C1 1.3745 1.0146 -0.3546 C.2 1 noname 0.1312 3 N1 1.7170 0.0435 0.5323 N.3 1 noname -0.1025 4 N2 0.7183 2.0186 0.2640 N.3 1 noname -0.1054 5 C2 1.2895 0.4681 1.7460 C.2 1 noname 0.0298 6 C3 2.3910 -1.2180 0.2984 C.3 1 noname 0.0703 7 C4 0.6282 1.6815 1.5509 C.2 1 noname 0.0328 8 C5 0.2238 3.1957 -0.3344 C.3 1 noname 0.0008 9 C6 1.3995 -0.0460 3.0547 C.2 1 noname 0.0156 10 C7 1.5288 -2.3329 -0.2826 C.3 1 noname 0.0655 11 C8 3.2870 -1.4374 -0.9171 C.3 1 noname 0.0655 12 C9 -0.0058 2.3682 2.6043 C.2 1 noname 0.0271 13 C10 0.7187 0.6470 4.1158 C.2 1 noname 0.0415 14 C11 2.1794 -1.1622 3.3866 C.2 1 noname -0.0107 15 O2 2.3502 -2.3791 -1.4540 O.3 1 noname -0.3778 16 N3 0.0606 1.7965 3.8336 N.2 1 noname -0.2395 17 C12 0.7173 0.2413 5.4718 C.2 1 noname -0.0078 18 C13 2.2573 -1.5987 4.7470 C.2 1 noname -0.0326 19 C14 1.4992 -0.8977 5.7600 C.2 1 noname -0.0274 20 C15 3.1060 -2.7127 5.1012 C.2 1 noname -0.0208 21 C16 3.3441 -3.7973 4.1852 C.2 1 noname 0.0165 22 C17 3.7665 -2.7998 6.3831 C.2 1 noname -0.0199 23 N4 4.1653 -4.8210 4.5667 N.2 1 noname -0.2232 24 C18 4.5967 -3.8673 6.7912 C.2 1 noname 0.0074 25 C19 4.7668 -4.8782 5.8045 C.2 1 noname 0.0575 26 O3 5.5509 -5.9383 6.0938 O.3 1 noname -0.2422 27 C20 4.7632 -6.9633 6.6813 C.3 1 noname 0.0563 28 C21 5.6519 -8.1649 7.0092 C.3 1 noname -0.0162 29 C22 4.8031 -9.2693 7.6423 C.3 1 noname -0.0002 30 N5 5.6523 -10.4174 7.9555 N.3 1 noname -0.3092 31 C23 4.8413 -11.4728 8.5605 C.3 1 noname -0.0136 32 C24 6.6980 -10.0090 8.8921 C.3 1 noname -0.0136 33 H1 2.8040 -1.1712 1.3060 H 1 noname 0.0525 34 H2 -0.0725 3.9011 0.4419 H 1 noname 0.0404 35 H3 1.0014 3.6426 -0.9539 H 1 noname 0.0404 36 H4 -0.6397 2.9532 -0.9539 H 1 noname 0.0404 37 H5 1.6410 -3.2564 0.2856 H 1 noname 0.0584 38 H6 0.5342 -1.9696 -0.5412 H 1 noname 0.0584 39 H7 3.3229 -0.5490 -1.5477 H 1 noname 0.0584 40 H8 4.2098 -1.9478 -0.6416 H 1 noname 0.0584 41 H9 -0.5320 3.3136 2.4723 H 1 noname 0.0857 42 H10 2.7187 -1.6844 2.5964 H 1 noname 0.0636 43 H11 0.1534 0.7694 6.2407 H 1 noname 0.0645 44 H12 1.5180 -1.2455 6.7928 H 1 noname 0.0629 45 H13 2.8976 -3.8440 3.1920 H 1 noname 0.0846 46 H14 3.6270 -1.9929 7.1025 H 1 noname 0.0631 47 H15 5.0626 -3.9072 7.7757 H 1 noname 0.0667 48 H16 4.3980 -6.5473 7.6203 H 1 noname 0.0573 49 H17 4.0570 -7.2666 5.9084 H 1 noname 0.0573 50 H18 6.0173 -8.5545 6.0590 H 1 noname 0.0303 51 H19 6.3583 -7.8352 7.7710 H 1 noname 0.0303 52 H20 4.4382 -8.8959 8.5991 H 1 noname 0.0431 53 H21 4.0972 -9.6152 6.8872 H 1 noname 0.0431 54 H22 4.8989 -11.3979 9.6464 H 1 noname 0.0394 55 H23 3.8045 -11.3613 8.2431 H 1 noname 0.0394 56 H24 5.2159 -12.4459 8.2431 H 1 noname 0.0394 57 H25 6.3447 -10.1470 9.9140 H 1 noname 0.0394 58 H26 7.5883 -10.6168 8.7303 H 1 noname 0.0394 59 H27 6.9407 -8.9588 8.7303 H 1 noname 0.0394 @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 15 1 17 12 16 2 18 13 17 2 19 13 16 1 20 14 18 1 21 17 19 1 22 18 20 1 23 18 19 2 24 20 21 2 25 20 22 1 26 21 23 1 27 22 24 2 28 23 25 2 29 24 25 1 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 30 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 14 42 1 47 17 43 1 48 19 44 1 49 21 45 1 50 22 46 1 51 24 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 31 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1