@MOLECULE 50394858 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.9686 -6.5911 -0.3089 O.3 1 noname -0.2487 2 C1 3.7836 -5.2694 -0.5125 C.2 1 noname 0.0326 3 C2 2.8521 -7.1234 0.3886 C.3 1 noname 0.0440 4 N1 4.2324 -4.3727 0.4328 N.2 1 noname -0.2277 5 C3 3.1303 -4.8336 -1.6973 C.2 1 noname 0.0028 6 C4 4.0914 -3.0049 0.3173 C.2 1 noname 0.0077 7 C5 2.9910 -3.4226 -1.8050 C.2 1 noname -0.0265 8 C6 3.4396 -2.4707 -0.8538 C.2 1 noname -0.0101 9 N2 3.2573 -1.1030 -1.0473 N.3 1 noname 0.0132 10 C7 2.7600 -0.0676 -1.8718 C.2 1 noname 0.0646 11 N3 3.0752 1.0605 -1.1529 N.2 1 noname -0.2435 12 C8 2.0694 0.1192 -3.1543 C.2 1 noname 0.0152 13 C9 2.7930 2.3433 -1.5443 C.2 1 noname 0.0238 14 C10 1.5909 -0.8118 -4.1594 C.2 1 noname 0.0828 15 C11 1.8062 1.4815 -3.5011 C.2 1 noname 0.0094 16 C12 2.1287 2.6603 -2.7629 C.2 1 noname -0.0213 17 N4 0.9539 -0.3908 -5.3152 N.2 1 noname -0.2170 18 N5 1.7567 -2.1471 -3.9935 N.2 1 noname -0.2384 19 C13 1.8044 4.0322 -3.2239 C.2 1 noname -0.0177 20 C14 0.5055 -1.2579 -6.2566 C.2 1 noname 0.0964 21 C15 1.3161 -3.0507 -4.9243 C.2 1 noname 0.0687 22 C16 1.1267 4.2828 -4.4750 C.2 1 noname 0.0072 23 C17 2.1280 5.2371 -2.4808 C.2 1 noname -0.0313 24 N6 0.6931 -2.5883 -6.0488 N.2 1 noname -0.2273 25 N7 -0.1068 -0.8149 -7.3631 N.3 1 noname -0.0771 26 C18 1.5089 -4.4831 -4.7180 C.3 1 noname 0.0696 27 N8 0.8367 5.5663 -4.8811 N.2 1 noname -0.2595 28 C19 1.8298 6.5714 -2.8968 C.2 1 noname -0.0308 29 C20 1.1614 6.6836 -4.1455 C.2 1 noname -0.0019 30 C21 0.8132 8.0060 -4.6570 C.3 1 noname 0.0311 31 H1 3.0221 -7.0423 1.4622 H 1 noname 0.0535 32 H2 1.9556 -6.5648 0.1195 H 1 noname 0.0535 33 H3 2.7216 -8.1715 0.1195 H 1 noname 0.0535 34 H4 2.7668 -5.5233 -2.4590 H 1 noname 0.0667 35 H5 4.4785 -2.3735 1.1171 H 1 noname 0.0857 36 H6 2.4962 -3.0363 -2.6961 H 1 noname 0.0641 37 H7 3.6655 -0.6726 -0.2298 H 1 noname 0.1358 38 H8 3.1067 3.1361 -0.8652 H 1 noname 0.0846 39 H9 1.2940 1.6419 -4.4498 H 1 noname 0.0638 40 H10 0.8227 3.4727 -5.1378 H 1 noname 0.0845 41 H11 2.6408 5.1304 -1.5250 H 1 noname 0.0630 42 H12 -1.1029 -0.6479 -7.3567 H 1 noname 0.1273 43 H13 0.4278 -0.6479 -8.2036 H 1 noname 0.1273 44 H14 1.5375 -4.6957 -3.6493 H 1 noname 0.0312 45 H15 0.6846 -5.0303 -5.1753 H 1 noname 0.0312 46 H16 2.4486 -4.7928 -5.1753 H 1 noname 0.0312 47 H17 2.0944 7.4452 -2.3014 H 1 noname 0.0641 48 H18 0.6349 8.6833 -3.8218 H 1 noname 0.0295 49 H19 1.6331 8.3876 -5.2656 H 1 noname 0.0295 50 H20 -0.0882 7.9343 -5.2656 H 1 noname 0.0295 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 2 31 27 29 2 32 28 29 1 33 29 30 1 34 3 31 1 35 3 32 1 36 3 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 13 38 1 42 15 39 1 43 22 40 1 44 23 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 26 46 1 50 28 47 1 51 30 48 1 52 30 49 1 53 30 50 1 @SUBSTRUCTURE 1 noname 1