@MOLECULE 174427 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 7.2538 -2.2054 -2.1646 O.2 1 noname -0.2976 2 C1 6.3887 -1.5820 -1.5123 C.2 1 noname 0.0084 3 N1 6.7464 -0.8685 -0.4359 N.3 1 noname -0.0882 4 C2 5.0557 -1.6289 -1.9034 C.2 1 noname -0.0030 5 C3 4.0535 -0.9265 -1.1750 C.2 1 noname 0.0079 6 C4 4.6510 -2.3846 -3.0496 C.2 1 noname -0.0094 7 C5 2.6725 -0.9787 -1.5895 C.2 1 noname -0.0146 8 C6 3.2953 -2.4632 -3.4985 C.2 1 noname -0.0379 9 C7 1.7047 -0.2863 -0.8037 C.2 1 noname 0.0304 10 C8 2.3090 -1.7507 -2.7631 C.2 1 noname -0.0181 11 N2 2.0756 0.8445 -0.0934 N.2 1 noname -0.2025 12 C9 0.3707 -0.7762 -0.6886 C.2 1 noname -0.0085 13 C10 1.2397 1.5158 0.7341 C.2 1 noname 0.0514 14 C11 -0.5423 -0.1054 0.1251 C.2 1 noname -0.0133 15 N3 1.6601 2.5820 1.4999 N.2 1 noname -0.2307 16 C12 -0.0956 1.0447 0.8315 C.2 1 noname -0.0106 17 C13 0.8237 3.2256 2.3572 C.2 1 noname 0.0951 18 C14 -0.9240 1.7634 1.6948 C.2 1 noname 0.0566 19 N4 -0.4493 2.7952 2.4047 N.2 1 noname -0.2373 20 N5 1.1231 4.2482 3.2205 N.3 1 noname -0.0578 21 N6 -2.1789 1.4649 1.9728 N.3 1 noname -0.0853 22 C15 2.3104 4.1910 4.0410 C.3 1 noname 0.0063 23 C16 0.1843 5.3413 3.4153 C.3 1 noname 0.0063 24 C17 -3.2218 2.0718 1.1738 C.3 1 noname 0.0365 25 C18 -2.3056 0.7584 3.2229 C.3 1 noname 0.0284 26 C19 2.0943 4.5440 5.5537 C.3 1 noname -0.0358 27 C20 -0.4067 5.2898 4.8557 C.3 1 noname -0.0358 28 C21 -4.4909 2.2048 2.0510 C.3 1 noname 0.0625 29 C22 -3.5259 1.1791 -0.0311 C.3 1 noname -0.0469 30 C23 -3.0703 1.7947 4.0931 C.3 1 noname 0.0599 31 C24 0.6460 4.9710 5.9643 C.3 1 noname -0.0266 32 O2 -4.2587 2.3873 3.4729 O.3 1 noname -0.3783 33 C25 0.0670 3.9411 6.9364 C.3 1 noname -0.0047 34 N7 0.9101 3.8684 8.1286 N.3 1 noname -0.3301 35 H1 7.7113 -0.5996 -0.3062 H 1 noname 0.1274 36 H2 6.0512 -0.5996 0.2456 H 1 noname 0.1274 37 H3 4.3441 -0.3476 -0.2983 H 1 noname 0.0637 38 H4 5.4133 -2.9273 -3.6086 H 1 noname 0.0630 39 H5 3.0216 -3.0494 -4.3758 H 1 noname 0.0623 40 H6 1.2732 -1.7963 -3.0993 H 1 noname 0.0629 41 H7 0.0473 -1.6681 -1.2254 H 1 noname 0.0645 42 H8 -1.5675 -0.4666 0.2061 H 1 noname 0.0632 43 H9 2.6100 3.1439 3.9951 H 1 noname 0.0435 44 H10 2.9565 4.9616 3.6204 H 1 noname 0.0435 45 H11 0.7777 6.2516 3.3304 H 1 noname 0.0435 46 H12 -0.6288 5.1534 2.7141 H 1 noname 0.0435 47 H13 -2.8465 3.0392 0.8400 H 1 noname 0.0492 48 H14 -2.9438 -0.1068 3.0432 H 1 noname 0.0459 49 H15 -1.3003 0.6208 3.6210 H 1 noname 0.0459 50 H16 2.2852 3.6182 6.0964 H 1 noname 0.0283 51 H17 2.7149 5.4211 5.7370 H 1 noname 0.0283 52 H18 -0.7634 6.2982 5.0652 H 1 noname 0.0283 53 H19 -1.1051 4.4530 4.8590 H 1 noname 0.0283 54 H20 -4.9895 3.1238 1.7429 H 1 noname 0.0582 55 H21 -5.0165 1.2520 1.9876 H 1 noname 0.0582 56 H22 -3.4514 0.1325 0.2642 H 1 noname 0.0247 57 H23 -4.5344 1.3845 -0.3900 H 1 noname 0.0247 58 H24 -2.8086 1.3845 -0.8256 H 1 noname 0.0247 59 H25 -3.4592 1.2518 4.9546 H 1 noname 0.0580 60 H26 -2.3950 2.6376 4.2396 H 1 noname 0.0580 61 H27 0.8028 5.9431 6.4317 H 1 noname 0.0316 62 H28 -0.8994 4.3151 7.2745 H 1 noname 0.0428 63 H29 0.1364 2.9635 6.4595 H 1 noname 0.0428 64 H30 1.9154 3.8433 8.0354 H 1 noname 0.1184 65 H31 0.4871 3.8433 9.0455 H 1 noname 0.1184 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 9 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 1 25 20 23 1 26 24 21 1 27 21 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 31 1 35 28 32 1 36 30 32 1 37 31 33 1 38 33 34 1 39 3 35 1 40 3 36 1 41 5 37 1 42 6 38 1 43 8 39 1 44 10 40 1 45 12 41 1 46 14 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 @SUBSTRUCTURE 1 noname 1