@MOLECULE 86278236 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 3.3018 0.2636 -1.9843 O.2 1 noname -0.2868 2 N1 1.9610 1.2956 -0.3945 N.3 1 noname -0.0344 3 N2 1.1534 5.0614 0.6749 N.3 1 noname -0.3061 4 N3 1.1378 0.8832 0.5203 N.3 1 noname -0.0783 5 C1 2.2218 2.6593 -0.7369 C.3 1 noname 0.0356 6 C2 0.8853 3.3328 -1.1942 C.3 1 noname -0.0227 7 C3 3.0822 3.3556 0.3706 C.3 1 noname -0.0227 8 C4 2.6343 4.8128 0.6807 C.3 1 noname -0.0005 9 C5 0.2245 4.1228 -0.0328 C.3 1 noname -0.0005 10 C6 2.4587 0.2264 -1.0445 C.2 1 noname 0.0483 11 C7 1.8723 -0.9304 -0.5313 C.2 1 noname 0.0547 12 C8 1.0367 -0.4636 0.5096 C.2 1 noname -0.0502 13 C9 0.6852 5.2198 2.0566 C.3 1 noname -0.0133 14 C10 2.2289 -2.3088 -1.0201 C.3 1 noname -0.0241 15 C11 0.2446 -1.1937 1.4055 C.2 1 noname -0.0342 16 C12 1.2333 -3.4999 -1.0427 C.3 1 noname -0.0611 17 C13 -1.0192 -0.7178 1.8166 C.2 1 noname -0.0427 18 C14 0.6593 -2.4598 1.8717 C.2 1 noname -0.0427 19 C15 -1.8470 -1.5244 2.6112 C.2 1 noname -0.0554 20 C16 -0.2079 -3.3354 2.5354 C.2 1 noname -0.0554 21 C17 -1.4510 -2.8426 2.9420 C.2 1 noname -0.0589 22 H1 2.8681 2.6296 -1.6141 H 1 noname 0.0488 23 H2 0.1963 2.5673 -1.5512 H 1 noname 0.0296 24 H3 1.1390 4.0550 -1.9702 H 1 noname 0.0296 25 H4 3.0473 2.7625 1.2844 H 1 noname 0.0296 26 H5 4.1333 3.3459 0.0820 H 1 noname 0.0296 27 H6 -0.6331 4.6781 -0.4128 H 1 noname 0.0431 28 H7 -0.1063 3.4020 0.7149 H 1 noname 0.0431 29 H8 3.0514 5.1251 1.6381 H 1 noname 0.0431 30 H9 3.0291 5.3894 -0.1558 H 1 noname 0.0431 31 H10 0.6649 1.4598 1.1444 H 1 noname 0.1482 32 H11 -0.3897 5.4006 2.0575 H 1 noname 0.0394 33 H12 0.9015 4.3121 2.6199 H 1 noname 0.0394 34 H13 1.1961 6.0646 2.5187 H 1 noname 0.0394 35 H14 2.7278 -2.2339 -1.9863 H 1 noname 0.0315 36 H15 2.9517 -2.6618 -0.2846 H 1 noname 0.0315 37 H16 1.7331 -4.3837 -1.4393 H 1 noname 0.0234 38 H17 0.3816 -3.2497 -1.6752 H 1 noname 0.0234 39 H18 0.8863 -3.7027 -0.0295 H 1 noname 0.0234 40 H19 -1.3206 0.2356 1.5483 H 1 noname 0.0629 41 H20 1.6301 -2.7713 1.7639 H 1 noname 0.0629 42 H21 -2.7174 -1.1473 2.9804 H 1 noname 0.0622 43 H22 0.0715 -4.3070 2.6795 H 1 noname 0.0622 44 H23 -2.0493 -3.4421 3.5252 H 1 noname 0.0622 @BOND 1 1 10 2 2 2 4 1 3 2 5 1 4 2 10 1 5 3 8 1 6 3 9 1 7 3 13 1 8 4 12 1 9 4 31 1 10 5 6 1 11 5 7 1 12 5 22 1 13 6 9 1 14 6 23 1 15 6 24 1 16 7 8 1 17 7 25 1 18 7 26 1 19 8 29 1 20 8 30 1 21 9 27 1 22 9 28 1 23 10 11 1 24 11 12 2 25 11 14 1 26 12 15 1 27 13 32 1 28 13 33 1 29 13 34 1 30 14 16 1 31 14 35 1 32 14 36 1 33 15 17 2 34 15 18 1 35 16 37 1 36 16 38 1 37 16 39 1 38 17 19 1 39 17 40 1 40 18 20 2 41 18 41 1 42 19 21 2 43 19 42 1 44 20 21 1 45 20 43 1 46 21 44 1 @SUBSTRUCTURE 1 noname 1