@MOLECULE DB06849 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 5.5689 -2.3125 0.0279 O.2 1 noname -0.2977 2 C1 5.4004 -1.0984 0.2728 C.2 1 noname 0.0183 3 N1 4.2026 -0.5336 0.0683 N.3 1 noname -0.0704 4 C2 6.4328 -0.3506 0.7469 C.2 1 noname 0.0274 5 C3 2.9704 -1.3772 0.2159 C.3 1 noname 0.0070 6 C4 4.1415 0.9229 -0.3009 C.3 1 noname 0.0070 7 C5 7.6216 -0.9112 0.9499 C.2 1 noname -0.0185 8 C6 1.7276 -0.7584 -0.4627 C.3 1 noname -0.0278 9 C7 2.8178 1.6298 0.1110 C.3 1 noname -0.0278 10 C8 8.6540 -0.1635 1.4240 C.2 1 noname -0.0446 11 C9 1.5354 0.7578 -0.1061 C.3 1 noname 0.0243 12 C10 9.8965 -0.7494 1.6361 C.2 1 noname -0.0500 13 C11 8.4666 1.1866 1.6963 C.2 1 noname -0.0500 14 C12 0.5395 0.8325 0.9521 C.2 1 noname -0.0179 15 C13 0.7575 1.4712 -1.2330 C.3 1 noname 0.0632 16 C14 10.9516 0.0148 2.1206 C.2 1 noname -0.0588 17 C15 9.5218 1.9508 2.1808 C.2 1 noname -0.0588 18 C16 -0.7101 1.1448 0.3606 C.2 1 noname 0.0074 19 C17 0.6576 0.5230 2.3513 C.2 1 noname -0.0362 20 O2 -0.6425 1.3492 -0.9749 O.3 1 noname -0.2727 21 C18 10.7643 1.3649 2.3930 C.2 1 noname -0.0610 22 C19 -1.9038 1.1525 1.1215 C.2 1 noname -0.0260 23 C20 -0.5365 0.5376 3.1108 C.2 1 noname -0.0577 24 C21 -1.8027 0.8445 2.5110 C.2 1 noname -0.0428 25 C22 -0.4781 0.2333 4.5376 C.3 1 noname 0.0179 26 N2 -0.6512 -1.2047 4.7367 N.3 1 noname -0.3265 27 H1 6.3060 0.7095 0.9665 H 1 noname 0.0675 28 H2 3.1868 -2.3028 -0.3174 H 1 noname 0.0436 29 H3 2.7610 -1.4005 1.2853 H 1 noname 0.0436 30 H4 4.9359 1.3957 0.2766 H 1 noname 0.0436 31 H5 4.1746 0.9413 -1.3902 H 1 noname 0.0436 32 H6 7.7484 -1.9713 0.7303 H 1 noname 0.0630 33 H7 1.9230 -0.7997 -1.5342 H 1 noname 0.0290 34 H8 0.8688 -1.2836 -0.0446 H 1 noname 0.0290 35 H9 2.8918 1.7901 1.1866 H 1 noname 0.0290 36 H10 2.7174 2.4818 -0.5614 H 1 noname 0.0290 37 H11 10.0434 -1.8081 1.4226 H 1 noname 0.0628 38 H12 7.4923 1.6461 1.5299 H 1 noname 0.0628 39 H13 0.9742 2.5378 -1.1741 H 1 noname 0.0581 40 H14 0.9321 0.9301 -2.1629 H 1 noname 0.0581 41 H15 11.9260 -0.4446 2.2870 H 1 noname 0.0622 42 H16 9.3748 3.0096 2.3943 H 1 noname 0.0622 43 H17 1.6141 0.2868 2.8175 H 1 noname 0.0630 44 H18 11.5917 1.9642 2.7729 H 1 noname 0.0622 45 H19 -2.8615 1.3861 0.6565 H 1 noname 0.0650 46 H20 -2.7050 0.8436 3.1225 H 1 noname 0.0626 47 H21 0.5306 0.4783 4.8701 H 1 noname 0.0476 48 H22 -1.3372 0.7209 4.9983 H 1 noname 0.0476 49 H23 -1.5795 -1.5968 4.8055 H 1 noname 0.1187 50 H24 0.1574 -1.8059 4.8055 H 1 noname 0.1187 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 2 19 14 19 1 20 15 20 1 21 16 21 2 22 17 21 1 23 18 22 1 24 18 20 1 25 19 23 2 26 22 24 2 27 23 25 1 28 23 24 1 29 25 26 1 30 4 27 1 31 5 28 1 32 5 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 12 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 19 43 1 47 21 44 1 48 22 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 @SUBSTRUCTURE 1 noname 1