# Name: # Creating user name: nhuang # Creation time: Mon Nov 15 14:37:14 2004 # Modifying user name: nhuang # Modification time: Mon Nov 15 14:47:42 2004 @MOLECULE **** 36 38 1 0 3 SMALL GASTEIGER @ATOM 1 N1 31.3825 32.9392 15.0957 N.am 1 SU11001 -0.2809 2 C2 30.3453 32.1636 15.5394 C.2 1 SU11001 0.2490 3 O2 29.2829 32.1262 14.9229 O.2 1 SU11001 -0.2698 4 C3 30.6994 31.4945 16.6684 C.2 1 SU11001 0.0479 5 C4 32.9542 31.5809 17.9872 C.ar 1 SU11001 -0.0521 6 C5 34.2243 32.1706 17.9619 C.ar 1 SU11001 -0.0611 7 C6 34.5907 33.0669 16.9327 C.ar 1 SU11001 -0.0600 8 C7 33.7203 33.3954 15.9254 C.ar 1 SU11001 -0.0399 9 C8 32.4424 32.8039 15.9541 C.ar 1 SU11001 0.0416 10 C9 32.0446 31.8997 16.9672 C.ar 1 SU11001 0.0084 11 C10 29.8839 30.4913 17.4649 C.2 1 SU11001 -0.0233 12 N1' 27.8324 30.1816 16.0402 N.ar 1 SU11001 -0.2550 13 C2' 28.5865 29.8389 17.0863 C.ar 1 SU11001 0.0681 14 C3' 27.9997 28.8201 17.7729 C.ar 1 SU11001 -0.0173 15 C4' 26.8566 28.4946 17.0853 C.ar 1 SU11001 -0.0272 16 C5' 26.7772 29.3748 16.0340 C.ar 1 SU11001 0.0315 17 C11 25.8458 27.4016 17.4594 C.3 1 SU11001 -0.0380 18 C12 28.5821 28.1412 18.9997 C.3 1 SU11001 -0.0203 19 C13 29.7024 27.2350 18.6183 C.3 1 SU11001 -0.0091 20 C14 30.4809 26.6207 19.7902 C.2 1 SU11001 0.0421 21 O3 30.6458 27.2786 20.8573 O.co2 1 SU11001 -0.5498 22 O4 30.9662 25.4734 19.5962 O.co2 1 SU11001 -0.5498 23 H1 31.3689 33.5127 14.2766 H 1 SU11001 0.1552 24 H2 32.6795 30.8925 18.7783 H 1 SU11001 0.0624 25 H3 34.9373 31.9358 18.7440 H 1 SU11001 0.0618 26 H4 35.5824 33.5046 16.9397 H 1 SU11001 0.0618 27 H5 34.0047 34.0836 15.1376 H 1 SU11001 0.0636 28 H6 30.2926 30.2094 18.4342 H 1 SU11001 0.0646 29 H7 25.9732 29.4064 15.3075 H 1 SU11001 0.0832 30 H8 26.2056 26.8721 18.3539 H 1 SU11001 0.0278 31 H9 24.8681 27.8546 17.6804 H 1 SU11001 0.0278 32 H10 25.7477 26.6826 16.6328 H 1 SU11001 0.0278 33 H11 28.9681 28.9031 19.6929 H 1 SU11001 0.0317 34 H12 27.8018 27.5446 19.4949 H 1 SU11001 0.0317 35 H13 29.2898 26.4045 18.0267 H 1 SU11001 0.0328 36 H14 30.4195 27.8075 18.0117 H 1 SU11001 0.0328 @BOND 1 1 9 1 2 1 2 am 3 2 4 1 4 2 3 2 5 4 11 2 6 4 10 1 7 10 9 ar 8 10 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 11 13 1 14 13 12 ar 15 13 14 ar 16 14 18 1 17 14 15 ar 18 15 17 1 19 15 16 ar 20 16 12 ar 21 18 19 1 22 19 20 1 23 20 22 ar 24 20 21 ar 25 1 23 1 26 5 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 11 28 1 31 16 29 1 32 17 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 19 36 1 @SUBSTRUCTURE 1 SU11001 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 22 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 LAB$A_SUBNAME STATIC SUBSTS LABELGROUP SYSTEM 1 1 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 22 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22