@MOLECULE 50089227 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -8.9880 -0.3531 3.4104 O.2 1 noname -0.2791 2 C1 -7.7869 -0.6339 3.6128 C.2 1 noname 0.0958 3 N1 -6.9054 -0.6647 2.5662 N.3 1 noname -0.1109 4 C2 -7.3359 -0.9215 4.9305 C.2 1 noname 0.0493 5 C3 -5.5735 -0.9767 2.7313 C.2 1 noname 0.0549 6 C4 -5.9802 -1.2734 5.1356 C.2 1 noname 0.0041 7 N2 -4.7367 -0.9894 1.6739 N.2 1 noname -0.2119 8 C5 -5.0886 -1.3283 4.0355 C.2 1 noname 0.0061 9 C6 -3.4635 -1.4153 1.8519 C.2 1 noname 0.0856 10 C7 -3.7455 -1.7180 4.1886 C.2 1 noname 0.0233 11 N3 -2.9749 -1.7540 3.0765 N.2 1 noname -0.2378 12 N4 -2.7662 -1.6839 0.7508 N.3 1 noname -0.0681 13 C8 -2.8098 -3.0094 0.2054 C.3 1 noname 0.0143 14 C9 -4.2898 -3.5470 -0.0677 C.3 1 noname -0.0358 15 C10 -1.8458 -2.9479 -1.0228 C.3 1 noname -0.0358 16 C11 -4.4912 -4.3255 -1.3913 C.3 1 noname -0.0358 17 C12 -2.5640 -2.7414 -2.3884 C.3 1 noname -0.0358 18 C13 -3.7900 -3.6717 -2.6209 C.3 1 noname 0.0154 19 N5 -3.4506 -4.6717 -3.5551 N.3 1 noname -0.0707 20 C14 -3.9543 -4.6280 -4.7961 C.2 1 noname -0.0388 21 O2 -3.6535 -5.5146 -5.6243 O.2 1 noname -0.2932 22 N6 -4.7806 -3.6339 -5.1492 N.3 1 noname -0.0711 23 C15 -5.3106 -3.5880 -6.4549 C.3 1 noname 0.0096 24 C16 -6.2163 -2.3628 -6.5949 C.3 1 noname -0.0495 25 C17 -6.1240 -4.8564 -6.7201 C.3 1 noname -0.0495 26 H1 -7.2493 -0.4499 1.6412 H 1 noname 0.1390 27 H2 -8.0228 -0.8726 5.7753 H 1 noname 0.0675 28 H3 -5.6231 -1.5019 6.1398 H 1 noname 0.0632 29 H4 -3.3101 -1.9871 5.1510 H 1 noname 0.0848 30 H5 -2.2337 -0.9242 0.3514 H 1 noname 0.1315 31 H6 -2.4322 -3.6886 0.9698 H 1 noname 0.0469 32 H7 -4.4950 -4.2753 0.7170 H 1 noname 0.0283 33 H8 -4.9179 -2.6619 -0.1675 H 1 noname 0.0283 34 H9 -1.2325 -2.0590 -0.8751 H 1 noname 0.0283 35 H10 -1.3768 -3.9300 -1.0821 H 1 noname 0.0283 36 H11 -4.0022 -5.2885 -1.2445 H 1 noname 0.0283 37 H12 -5.5605 -4.2831 -1.5987 H 1 noname 0.0283 38 H13 -2.9643 -1.7279 -2.3607 H 1 noname 0.0283 39 H14 -1.8351 -3.0188 -3.1498 H 1 noname 0.0283 40 H15 -4.5468 -3.0379 -3.0831 H 1 noname 0.0469 41 H16 -2.8319 -5.4377 -3.3300 H 1 noname 0.1326 42 H17 -4.9979 -2.9382 -4.4500 H 1 noname 0.1326 43 H18 -4.4432 -3.5229 -7.1119 H 1 noname 0.0464 44 H19 -6.4872 -1.9962 -5.6048 H 1 noname 0.0246 45 H20 -5.6877 -1.5806 -7.1398 H 1 noname 0.0246 46 H21 -7.1191 -2.6386 -7.1398 H 1 noname 0.0246 47 H22 -6.4133 -5.3076 -5.7710 H 1 noname 0.0246 48 H23 -7.0182 -4.6022 -7.2892 H 1 noname 0.0246 49 H24 -5.5199 -5.5631 -7.2892 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 8 10 2 11 9 11 2 12 9 12 1 13 10 11 1 14 13 12 1 15 13 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 18 16 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 @SUBSTRUCTURE 1 noname 1