@MOLECULE 50343221 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 1.7790 0.0821 0.1961 S.3 1 noname -0.1494 2 C1 1.9685 1.8040 -0.1665 C.2 1 noname 0.1125 3 C2 0.0382 0.1079 0.4104 C.2 1 noname 0.0501 4 N1 0.6953 2.2778 -0.1116 N.2 1 noname -0.1898 5 N2 3.0957 2.4784 -0.4314 N.3 1 noname -0.0936 6 C3 -0.3465 1.4461 0.1794 C.2 1 noname 0.0415 7 C4 -0.8728 -0.8934 0.7369 C.2 1 noname 0.0143 8 C5 3.0458 3.7932 -0.6855 C.2 1 noname 0.1372 9 C6 -1.6964 1.8727 0.2478 C.2 1 noname -0.0004 10 C7 -2.2600 -0.5120 0.8259 C.2 1 noname -0.0143 11 O1 4.0972 4.4223 -0.9327 O.2 1 noname -0.2752 12 C8 1.7633 4.4908 -0.6738 C.3 1 noname 0.0099 13 C9 -2.6457 0.8623 0.5754 C.2 1 noname -0.0159 14 C10 -3.2696 -1.4967 1.1621 C.2 1 noname 0.0271 15 N3 -4.5969 -1.1251 1.2422 N.2 1 noname -0.2296 16 C11 -2.9084 -2.8695 1.4160 C.2 1 noname -0.0236 17 C12 -5.6260 -1.9651 1.5489 C.2 1 noname 0.0858 18 C13 -3.9536 -3.7435 1.7319 C.2 1 noname 0.0110 19 N4 -5.2314 -3.2544 1.7807 N.2 1 noname -0.2423 20 N5 -6.9032 -1.5657 1.6169 N.3 1 noname -0.0669 21 C14 -7.0308 -0.5645 2.6016 C.3 1 noname 0.0280 22 C15 -8.4224 -0.1292 2.6757 C.2 1 noname -0.0486 23 C16 -8.7947 0.8577 3.5810 C.2 1 noname -0.0531 24 C17 -9.3751 -0.7018 1.8410 C.2 1 noname -0.0531 25 C18 -10.1196 1.2720 3.6515 C.2 1 noname -0.0594 26 C19 -10.7000 -0.2874 1.9115 C.2 1 noname -0.0594 27 C20 -11.0723 0.6995 2.8168 C.2 1 noname -0.0613 28 H1 3.9829 1.9958 -0.4396 H 1 noname 0.1394 29 H2 -0.5225 -1.9107 0.9117 H 1 noname 0.0645 30 H3 -1.9848 2.9071 0.0611 H 1 noname 0.0646 31 H4 1.4514 4.6604 0.3568 H 1 noname 0.0324 32 H5 1.8657 5.4482 -1.1847 H 1 noname 0.0324 33 H6 1.0152 3.8846 -1.1847 H 1 noname 0.0324 34 H7 -3.6957 1.1484 0.6360 H 1 noname 0.0630 35 H8 -1.8820 -3.2336 1.3707 H 1 noname 0.0661 36 H9 -3.7737 -4.7984 1.9388 H 1 noname 0.0841 37 H10 -7.6342 -1.9482 1.0342 H 1 noname 0.1315 38 H11 -6.7874 -1.0402 3.5516 H 1 noname 0.0483 39 H12 -6.4428 0.2835 2.2503 H 1 noname 0.0483 40 H13 -8.0476 1.3066 4.2355 H 1 noname 0.0626 41 H14 -9.0831 -1.4757 1.1311 H 1 noname 0.0626 42 H15 -10.4115 2.0459 4.3614 H 1 noname 0.0622 43 H16 -11.4470 -0.7364 1.2570 H 1 noname 0.0622 44 H17 -12.1112 1.0244 2.8721 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 19 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 5 28 1 32 7 29 1 33 9 30 1 34 12 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 16 35 1 39 18 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1