@MOLECULE DB04246 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.3541 3.9566 0.0696 O.3 1 noname -0.2773 2 C1 3.3198 3.0231 -0.0668 C.2 1 noname 0.0298 3 C2 4.6534 3.4082 -0.1391 C.2 1 noname -0.0047 4 C3 2.9804 1.6769 -0.1349 C.2 1 noname 0.0061 5 C4 4.9928 4.7544 -0.0710 C.2 1 noname -0.0386 6 C5 5.6477 2.4470 -0.2796 C.2 1 noname -0.0329 7 C6 1.6467 1.2919 -0.0626 C.2 1 noname -0.0215 8 C7 3.9746 0.7158 -0.2754 C.2 1 noname -0.0243 9 C8 6.3265 5.1394 -0.1433 C.2 1 noname -0.0429 10 C9 3.9986 5.7155 0.0695 C.2 1 noname -0.0429 11 C10 5.3083 1.1008 -0.3477 C.2 1 noname -0.0530 12 N1 1.2150 0.0136 -0.1192 N.2 1 noname -0.2215 13 N2 0.6089 2.1468 0.0737 N.3 1 noname -0.0226 14 C11 6.6658 6.4856 -0.0752 C.2 1 noname -0.0562 15 C12 4.3380 7.0617 0.1376 C.2 1 noname -0.0562 16 C13 6.3526 0.0912 -0.4953 C.3 1 noname 0.0342 17 C14 -0.1285 0.0500 -0.0214 C.2 1 noname 0.0102 18 C15 -0.5062 1.3975 0.1456 C.2 1 noname -0.0501 19 C16 5.6716 7.4468 0.0653 C.2 1 noname -0.0565 20 C17 6.8239 -0.3609 0.8883 C.3 1 noname -0.0095 21 C18 -1.0799 -1.0144 -0.0240 C.2 1 noname -0.0031 22 C19 -1.8642 1.7814 0.3821 C.2 1 noname -0.0127 23 N3 7.8697 -1.3719 0.7406 N.4 1 noname -0.0090 24 C20 -2.4422 -0.6423 0.1709 C.2 1 noname -0.0213 25 C21 -2.8239 0.7272 0.3899 C.2 1 noname -0.0129 26 C22 -4.1328 1.0237 0.6100 C.2 1 noname -0.0746 27 N4 -5.0043 0.0930 0.6203 N.2 1 noname -0.2743 28 N5 -4.4983 2.2654 0.8114 N.3 1 noname -0.1372 29 H1 2.1910 4.1143 1.0024 H 1 noname 0.2182 30 H2 6.6935 2.7489 -0.3363 H 1 noname 0.0633 31 H3 3.7085 -0.3399 -0.3288 H 1 noname 0.0634 32 H4 7.1061 4.3857 -0.2535 H 1 noname 0.0629 33 H5 2.9527 5.4136 0.1262 H 1 noname 0.0629 34 H6 0.6574 3.1548 0.1142 H 1 noname 0.1543 35 H7 7.7117 6.7876 -0.1319 H 1 noname 0.0622 36 H8 3.5583 7.8155 0.2477 H 1 noname 0.0622 37 H9 5.8774 -0.7635 -0.9767 H 1 noname 0.0382 38 H10 7.1894 0.5941 -0.9800 H 1 noname 0.0382 39 H11 5.9377 8.5024 0.1187 H 1 noname 0.0622 40 H12 7.2988 0.4941 1.3695 H 1 noname 0.0943 41 H13 5.9868 -0.8635 1.3728 H 1 noname 0.0943 42 H14 -0.7827 -2.0534 -0.1667 H 1 noname 0.0646 43 H15 -2.1516 2.8198 0.5472 H 1 noname 0.0650 44 H16 8.1797 -1.6716 1.6539 H 1 noname 0.2554 45 H17 7.5027 -2.1641 0.2329 H 1 noname 0.2554 46 H18 8.6491 -0.9783 0.2329 H 1 noname 0.2554 47 H19 -3.2062 -1.4195 0.1520 H 1 noname 0.0630 48 H20 -5.2291 -0.1471 1.5752 H 1 noname 0.1888 49 H21 -3.8001 2.9911 0.8890 H 1 noname 0.1257 50 H22 -5.4783 2.4972 0.8890 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 2 11 7 12 2 12 7 13 1 13 8 11 1 14 9 14 1 15 10 15 2 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 17 21 1 23 17 18 2 24 18 22 1 25 20 23 1 26 21 24 2 27 22 25 2 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 1 29 1 33 6 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 13 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 19 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 27 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1