REMARK Name = BDB037246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.779 -0.058 -1.050 0.00 0.00 -0.219 N ATOM 2 H LIG 1 -1.562 -0.123 -1.680 0.00 0.00 +0.166 HD ATOM 3 C LIG 1 0.233 0.702 -1.571 0.00 0.00 +0.274 C ATOM 4 O LIG 1 0.127 1.135 -2.721 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.484 0.958 -0.793 0.00 0.00 +0.130 A ATOM 6 N LIG 1 1.832 0.056 0.156 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 2.988 0.279 0.815 0.00 0.00 +0.220 A ATOM 8 C LIG 1 3.828 1.364 0.572 0.00 0.00 +0.035 A ATOM 9 C LIG 1 3.450 2.262 -0.433 0.00 0.00 +0.013 A ATOM 10 C LIG 1 2.263 2.058 -1.128 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 3.401 -0.627 1.774 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 2.447 -1.653 2.032 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 5.111 1.562 1.327 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 6.255 1.067 0.574 0.00 0.00 -0.267 N ATOM 15 N LIG 1 7.031 1.930 -0.118 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 7.977 1.150 -0.646 0.00 0.00 +0.134 A ATOM 17 C LIG 1 7.820 -0.201 -0.288 0.00 0.00 +0.041 A ATOM 18 C LIG 1 6.698 -0.224 0.506 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -1.294 0.113 0.549 0.00 0.00 +0.160 S ATOM 20 O LIG 1 -0.805 1.414 0.955 0.00 0.00 -0.223 OA ATOM 21 N LIG 1 -0.972 -1.246 1.186 0.00 0.00 -0.232 NA ATOM 22 H LIG 1 -1.231 -1.222 2.174 0.00 0.00 +0.199 HD BRANCH 19 24 ATOM 23 C LIG 1 -3.669 0.678 1.782 0.00 0.00 +0.142 A ATOM 24 C LIG 1 -3.066 0.222 0.602 0.00 0.00 +0.148 A ATOM 25 C LIG 1 -3.866 -0.127 -0.488 0.00 0.00 +0.143 A ATOM 26 C LIG 1 -5.253 0.040 -0.422 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -5.849 0.496 0.753 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -5.060 0.798 1.861 0.00 0.00 +0.047 A BRANCH 23 30 ATOM 29 C LIG 1 -2.950 2.281 3.291 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -2.909 0.907 2.900 0.00 0.00 -0.494 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 -3.321 -0.620 -1.646 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.540 -2.043 -1.865 0.00 0.00 +0.174 C ATOM 33 C LIG 1 -4.664 -2.426 -2.862 0.00 0.00 +0.045 C ATOM 34 C LIG 1 -3.593 -2.467 -3.966 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -2.552 -2.706 -2.860 0.00 0.00 +0.045 C ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 9