@MOLECULE DB01187 51 51 1 SMALL USER_CHARGES @ATOM 1 I1 -0.6858 -1.8662 0.0786 I 1 noname -0.0439 2 C1 0.1522 0.0033 0.0053 C.2 1 noname -0.0294 3 C2 1.5012 0.1489 -0.2965 C.2 1 noname -0.0322 4 C3 -0.6286 1.1253 0.2575 C.2 1 noname -0.0387 5 C4 2.0694 1.4165 -0.3462 C.2 1 noname -0.0570 6 C5 2.3213 -1.0296 -0.5614 C.3 1 noname 0.0179 7 C6 -0.0604 2.3929 0.2078 C.2 1 noname -0.0622 8 C7 1.2886 2.5385 -0.0940 C.2 1 noname -0.0608 9 C8 2.9314 -1.5314 0.7489 C.3 1 noname -0.0466 10 C9 3.4408 -0.6629 -1.5377 C.3 1 noname -0.0584 11 C10 3.7909 -2.7664 0.4714 C.3 1 noname -0.0527 12 C11 4.4009 -3.2681 1.7817 C.3 1 noname -0.0533 13 C12 5.2604 -4.5031 1.5041 C.3 1 noname -0.0533 14 C13 5.8705 -5.0049 2.8144 C.3 1 noname -0.0533 15 C14 6.7299 -6.2399 2.5368 C.3 1 noname -0.0528 16 C15 7.3400 -6.7416 3.8472 C.3 1 noname -0.0439 17 C16 8.1995 -7.9766 3.5696 C.3 1 noname 0.0337 18 C17 8.7816 -8.4554 4.8200 C.2 1 noname 0.1398 19 O1 9.5232 -9.4617 4.8191 O.2 1 noname -0.2542 20 O2 8.5190 -7.8114 5.9770 O.3 1 noname -0.2073 21 C18 9.0853 -8.2770 7.1931 C.3 1 noname 0.0536 22 C19 8.6326 -7.3766 8.3442 C.3 1 noname -0.0409 23 H1 -1.6865 1.0111 0.4942 H 1 noname 0.0633 24 H2 3.1272 1.5307 -0.5829 H 1 noname 0.0625 25 H3 1.6640 -1.7837 -0.9942 H 1 noname 0.0349 26 H4 -0.6727 3.2727 0.4056 H 1 noname 0.0622 27 H5 1.7341 3.5325 -0.1330 H 1 noname 0.0622 28 H6 3.6062 -0.7511 1.1009 H 1 noname 0.0272 29 H7 2.1028 -1.8593 1.3766 H 1 noname 0.0272 30 H8 4.3298 -0.3717 -0.9783 H 1 noname 0.0236 31 H9 3.6721 -1.5237 -2.1652 H 1 noname 0.0236 32 H10 3.1180 0.1678 -2.1652 H 1 noname 0.0236 33 H11 3.1161 -3.5466 0.1193 H 1 noname 0.0267 34 H12 4.6195 -2.4385 -0.1563 H 1 noname 0.0267 35 H13 5.0757 -2.4878 2.1337 H 1 noname 0.0266 36 H14 3.5723 -3.5960 2.4093 H 1 noname 0.0266 37 H15 4.5856 -5.2834 1.1521 H 1 noname 0.0266 38 H16 6.0890 -4.1752 0.8764 H 1 noname 0.0266 39 H17 6.5453 -4.2246 3.1664 H 1 noname 0.0266 40 H18 5.0419 -5.3328 3.4421 H 1 noname 0.0266 41 H19 6.0551 -7.0201 2.1848 H 1 noname 0.0267 42 H20 7.5586 -5.9119 1.9092 H 1 noname 0.0267 43 H21 8.0148 -5.9613 4.1992 H 1 noname 0.0272 44 H22 6.5114 -7.0695 4.4748 H 1 noname 0.0272 45 H23 7.5352 -8.7693 3.2253 H 1 noname 0.0372 46 H24 9.0387 -7.6611 2.9497 H 1 noname 0.0372 47 H25 8.6592 -9.2677 7.3517 H 1 noname 0.0570 48 H26 10.1626 -8.1595 7.0761 H 1 noname 0.0570 49 H27 8.3037 -7.9935 9.1805 H 1 noname 0.0254 50 H28 9.4640 -6.7473 8.6619 H 1 noname 0.0254 51 H29 7.8075 -6.7473 8.0104 H 1 noname 0.0254 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 6 10 1 10 7 8 1 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 2 20 18 20 1 21 20 21 1 22 21 22 1 23 4 23 1 24 5 24 1 25 6 25 1 26 7 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 10 30 1 31 10 31 1 32 10 32 1 33 11 33 1 34 11 34 1 35 12 35 1 36 12 36 1 37 13 37 1 38 13 38 1 39 14 39 1 40 14 40 1 41 15 41 1 42 15 42 1 43 16 43 1 44 16 44 1 45 17 45 1 46 17 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 @SUBSTRUCTURE 1 noname 1