REMARK Name = BDB001149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.664 0.399 -0.308 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.044 1.623 -0.178 0.00 0.00 -0.295 N ATOM 3 C LIG 1 0.390 1.758 -0.435 0.00 0.00 +0.099 C ATOM 4 C LIG 1 0.670 3.269 -0.382 0.00 0.00 +0.013 C ATOM 5 C LIG 1 1.281 3.548 0.996 0.00 0.00 +0.007 C ATOM 6 C LIG 1 1.245 2.228 1.758 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -0.696 3.907 -0.615 0.00 0.00 +0.024 C ATOM 8 C LIG 1 1.274 1.145 0.673 0.00 0.00 +0.094 C ATOM 9 C LIG 1 -1.686 2.918 -0.020 0.00 0.00 +0.108 C ATOM 10 O LIG 1 -1.034 -0.592 -0.699 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 2.630 0.875 0.193 0.00 0.00 -0.307 N ATOM 12 H LIG 1 2.733 0.716 -0.802 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 3.541 0.222 1.000 0.00 0.00 +0.244 C ATOM 14 O LIG 1 3.347 -0.054 2.177 0.00 0.00 -0.270 OA BRANCH 13 15 ATOM 15 C LIG 1 4.815 -0.186 0.350 0.00 0.00 +0.038 A ATOM 16 C LIG 1 5.474 -1.321 0.834 0.00 0.00 +0.040 A ATOM 17 C LIG 1 6.686 -1.708 0.258 0.00 0.00 +0.089 A ATOM 18 C LIG 1 7.240 -0.985 -0.802 0.00 0.00 +0.027 A ATOM 19 C LIG 1 6.584 0.152 -1.276 0.00 0.00 +0.003 A ATOM 20 C LIG 1 5.378 0.556 -0.698 0.00 0.00 +0.013 A BRANCH 17 21 ATOM 21 S LIG 1 7.508 -3.158 0.873 0.00 0.00 -0.006 S ATOM 22 O LIG 1 6.492 -4.174 1.062 0.00 0.00 -0.170 OA ATOM 23 O LIG 1 8.658 -3.404 0.022 0.00 0.00 -0.170 OA ATOM 24 C LIG 1 8.111 -2.656 2.463 0.00 0.00 +0.200 C ENDBRANCH 17 21 ENDBRANCH 13 15 ENDBRANCH 8 11 BRANCH 1 25 ATOM 25 C LIG 1 -3.161 0.267 0.077 0.00 0.00 +0.164 C BRANCH 25 27 ATOM 26 C LIG 1 -4.227 -0.052 -2.129 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -3.743 -0.604 -0.949 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -3.276 -1.498 -1.060 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -4.324 1.159 -2.304 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.578 -1.123 -3.192 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -5.155 -0.468 -4.444 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -5.507 -3.375 -3.267 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -5.543 -2.080 -2.603 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.329 -2.202 -1.612 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -3.381 -0.301 1.515 0.00 0.00 -0.011 C ATOM 36 C LIG 1 -2.737 -1.687 1.720 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -4.897 -0.430 1.783 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -2.802 0.662 2.569 0.00 0.00 +0.013 C ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 8