@MOLECULE 33 36 1 SMALL USER_CHARGES @ATOM 1 C1 2.6585 7.7663 0.2776 C.2 1 noname -0.0577 2 C2 3.7997 8.1291 1.0143 C.2 1 noname -0.0504 3 C3 4.2575 7.3002 2.0506 C.2 1 noname -0.0147 4 C4 3.5742 6.1060 2.3455 C.2 1 noname 0.0333 5 C5 2.4108 5.7202 1.6160 C.2 1 noname 0.0174 6 C6 1.9693 6.5736 0.5727 C.2 1 noname -0.0348 7 C7 1.7813 4.4922 1.9702 C.2 1 noname -0.0114 8 C8 2.3344 3.7082 3.0117 C.2 1 noname -0.0125 9 C9 3.4841 4.1446 3.6847 C.2 1 noname -0.0023 10 N1 4.0558 5.3180 3.3376 N.2 1 noname -0.2414 11 C10 0.6104 3.9921 1.3486 C.2 1 noname 0.0344 12 C11 0.4231 2.7486 0.7447 C.2 1 noname -0.0418 13 N2 -0.8823 2.6613 0.4370 N.3 1 noname -0.0078 14 N3 -1.5187 3.7426 0.7613 N.2 1 noname -0.2876 15 C12 -0.6432 4.5920 1.3218 C.2 1 noname 0.0354 16 C13 1.3923 1.7554 0.5066 C.2 1 noname 0.0239 17 C14 1.1513 0.3982 0.8136 C.2 1 noname -0.0124 18 C15 2.1679 -0.5487 0.5844 C.2 1 noname -0.0368 19 C16 3.3977 -0.1420 0.0335 C.2 1 noname -0.0301 20 C17 3.5892 1.2178 -0.2715 C.2 1 noname 0.0013 21 N4 2.5977 2.1102 -0.0189 N.2 1 noname -0.2408 22 H1 2.3063 8.4128 -0.5262 H 1 noname 0.0622 23 H2 4.3294 9.0530 0.7821 H 1 noname 0.0623 24 H3 5.1403 7.5827 2.6241 H 1 noname 0.0645 25 H4 1.0876 6.3089 -0.0109 H 1 noname 0.0629 26 H5 1.8723 2.7632 3.2972 H 1 noname 0.0645 27 H6 3.9390 3.5646 4.4876 H 1 noname 0.0839 28 H7 -1.3365 1.8678 0.0079 H 1 noname 0.1755 29 H8 -0.9024 5.5855 1.6876 H 1 noname 0.0863 30 H9 0.1910 0.0848 1.2231 H 1 noname 0.0645 31 H10 2.0027 -1.5969 0.8334 H 1 noname 0.0623 32 H11 4.1888 -0.8681 -0.1537 H 1 noname 0.0638 33 H12 4.5176 1.5846 -0.7092 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 7 8 2 9 8 9 1 10 9 10 2 11 4 10 1 12 7 11 1 13 11 12 2 14 12 13 1 15 13 14 1 16 14 15 2 17 11 15 1 18 12 16 1 19 16 17 2 20 17 18 1 21 18 19 2 22 19 20 1 23 20 21 2 24 16 21 1 25 1 22 1 26 2 23 1 27 3 24 1 28 6 25 1 29 8 26 1 30 9 27 1 31 13 28 1 32 15 29 1 33 17 30 1 34 18 31 1 35 19 32 1 36 20 33 1 @SUBSTRUCTURE 1 noname 1