@MOLECULE 76967806 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3659 0.0194 3.1677 O.3 1 noname -0.3866 2 N1 -1.1980 1.8918 -0.0548 N.3 1 noname -0.2968 3 N2 -5.2447 -0.4573 2.1676 N.2 1 noname -0.2476 4 C1 1.3696 2.2810 -0.2000 C.3 1 noname -0.0311 5 C2 -0.5502 1.6361 1.3169 C.3 1 noname 0.0402 6 C3 1.0122 1.8611 1.2739 C.3 1 noname -0.0312 7 C4 0.8975 1.1503 -1.2144 C.3 1 noname -0.0078 8 C5 0.5869 3.6259 -0.4899 C.3 1 noname -0.0369 9 C6 -0.6578 0.9474 -1.1121 C.3 1 noname 0.0052 10 C7 -0.9551 3.3091 -0.5259 C.3 1 noname -0.0011 11 C8 -0.9918 0.2500 1.8987 C.3 1 noname 0.0953 12 C9 1.5889 -0.2276 -1.1063 C.2 1 noname -0.0924 13 C10 -2.4812 -0.0311 1.9798 C.2 1 noname -0.0150 14 C11 2.9038 -0.3272 -1.2796 C.2 1 noname -0.0973 15 C12 -2.9755 -1.3614 2.1751 C.2 1 noname 0.0094 16 C13 -3.4159 1.0419 1.9046 C.2 1 noname -0.0202 17 C14 -4.4205 -1.5408 2.2708 C.2 1 noname 0.0321 18 C15 -2.1437 -2.5264 2.2993 C.2 1 noname -0.0364 19 C16 -4.8056 0.8186 1.9972 C.2 1 noname -0.0044 20 C17 -5.0275 -2.8084 2.4733 C.2 1 noname -0.0151 21 C18 -2.7506 -3.7981 2.4962 C.2 1 noname -0.0581 22 C19 -4.1673 -3.9293 2.5788 C.2 1 noname -0.0504 23 H1 2.4402 2.4836 -0.2635 H 1 noname 0.0310 24 H2 -0.9148 2.3739 2.0421 H 1 noname 0.0497 25 H3 1.5205 0.9286 1.5194 H 1 noname 0.0286 26 H4 1.3085 2.5679 2.0490 H 1 noname 0.0286 27 H5 1.1039 1.4874 -2.2328 H 1 noname 0.0361 28 H6 0.8981 4.0267 -1.4547 H 1 noname 0.0282 29 H7 0.8318 4.3347 0.3011 H 1 noname 0.0282 30 H8 -1.1181 1.1764 -2.0732 H 1 noname 0.0436 31 H9 -0.8262 -0.0952 -0.8424 H 1 noname 0.0436 32 H10 -1.3255 3.4219 -1.5448 H 1 noname 0.0430 33 H11 -1.4209 4.0317 0.1442 H 1 noname 0.0430 34 H12 -0.5613 -0.4833 1.2142 H 1 noname 0.0668 35 H13 1.0531 -1.0361 -0.9081 H 1 noname 0.0573 36 H14 -0.6270 0.7266 3.7940 H 1 noname 0.2109 37 H15 3.4397 0.4813 -1.4778 H 1 noname 0.0534 38 H16 3.3468 -1.2099 -1.2103 H 1 noname 0.0534 39 H17 -3.0717 1.9941 1.7809 H 1 noname 0.0642 40 H18 -1.1285 -2.4426 2.2469 H 1 noname 0.0629 41 H19 -5.4648 1.5947 1.9378 H 1 noname 0.0839 42 H20 -6.0405 -2.9078 2.5399 H 1 noname 0.0645 43 H21 -2.1633 -4.6278 2.5795 H 1 noname 0.0622 44 H22 -4.5728 -4.8549 2.7175 H 1 noname 0.0623 @BOND 1 11 1 1 2 1 36 1 3 2 5 1 4 2 9 1 5 2 10 1 6 3 17 1 7 3 19 2 8 4 6 1 9 4 7 1 10 4 8 1 11 4 23 1 12 5 6 1 13 5 11 1 14 5 24 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 12 1 19 7 27 1 20 8 10 1 21 8 28 1 22 8 29 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 13 1 28 11 34 1 29 12 14 2 30 12 35 1 31 13 15 1 32 13 16 2 33 14 37 1 34 14 38 1 35 15 17 1 36 15 18 2 37 16 19 1 38 16 39 1 39 17 20 2 40 18 21 1 41 18 40 1 42 19 41 1 43 20 22 1 44 20 42 1 45 21 22 2 46 21 43 1 47 22 44 1 @SUBSTRUCTURE 1 noname 1