@MOLECULE DB04896 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3204 -2.2186 -1.1756 O.2 1 noname -0.2916 2 C1 -2.3524 -0.9595 -1.1423 C.2 1 noname 0.0473 3 N1 -3.3621 -0.4035 -1.8706 N.3 1 noname -0.0671 4 C2 -1.2408 -0.2560 -0.4121 C.3 1 noname 0.0734 5 C3 -3.6874 0.9659 -2.1367 C.3 1 noname 0.0029 6 C4 -4.2365 -1.3370 -2.4638 C.3 1 noname 0.0029 7 C5 0.1787 -0.3253 -0.9880 C.2 1 noname -0.0483 8 C6 -1.5423 0.8493 0.6574 C.3 1 noname -0.0096 9 C7 -1.3741 -0.6079 1.0822 C.3 1 noname -0.0294 10 C8 -2.5165 1.6375 -2.8570 C.3 1 noname -0.0519 11 C9 -5.3852 -1.6435 -1.5007 C.3 1 noname -0.0519 12 C10 1.4012 -0.2830 -0.2073 C.2 1 noname -0.0529 13 C11 0.3288 -0.4592 -2.4207 C.2 1 noname -0.0529 14 C12 -2.9656 1.1909 1.1450 C.3 1 noname -0.0034 15 C13 2.7029 -0.3659 -0.8043 C.2 1 noname -0.0594 16 C14 1.6029 -0.5575 -3.0537 C.2 1 noname -0.0594 17 N2 -2.8967 2.2614 2.1383 N.3 1 noname -0.3301 18 C15 2.7717 -0.5014 -2.2272 C.2 1 noname -0.0614 19 H1 -4.5326 0.9387 -2.8243 H 1 noname 0.0432 20 H2 -3.7946 1.4374 -1.1598 H 1 noname 0.0432 21 H3 -4.6504 -0.8309 -3.3360 H 1 noname 0.0432 22 H4 -3.6470 -2.2451 -2.5895 H 1 noname 0.0432 23 H5 -1.1132 1.8488 0.7282 H 1 noname 0.0330 24 H6 -2.2930 -1.1224 1.3630 H 1 noname 0.0284 25 H7 -0.4406 -0.8411 1.5945 H 1 noname 0.0284 26 H8 -1.8187 2.0377 -2.1215 H 1 noname 0.0243 27 H9 -2.0055 0.9046 -3.4814 H 1 noname 0.0243 28 H10 -2.8911 2.4486 -3.4814 H 1 noname 0.0243 29 H11 -5.0329 -1.5495 -0.4735 H 1 noname 0.0243 30 H12 -6.1999 -0.9398 -1.6712 H 1 noname 0.0243 31 H13 -5.7410 -2.6596 -1.6712 H 1 noname 0.0243 32 H14 1.3390 -0.1845 0.8764 H 1 noname 0.0625 33 H15 -0.5591 -0.4872 -3.0523 H 1 noname 0.0625 34 H16 -3.5152 1.6045 0.2995 H 1 noname 0.0428 35 H17 -3.3530 0.3195 1.6731 H 1 noname 0.0428 36 H18 3.6079 -0.3272 -0.1981 H 1 noname 0.0622 37 H19 1.6808 -0.6719 -4.1349 H 1 noname 0.0622 38 H20 -2.0000 2.5750 2.4814 H 1 noname 0.1184 39 H21 -3.7458 2.6874 2.4814 H 1 noname 0.1184 40 H22 3.7520 -0.5644 -2.6996 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 1 14 8 9 1 15 12 15 1 16 13 16 2 17 14 17 1 18 15 18 2 19 16 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 18 40 1 @SUBSTRUCTURE 1 noname 1