REMARK Name = BDB033630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.900 -0.105 2.597 0.00 0.00 +0.011 A ATOM 2 C LIG 1 -0.433 1.194 2.808 0.00 0.00 +0.165 A ATOM 3 F LIG 1 -1.165 2.039 3.550 0.00 0.00 -0.202 F ATOM 4 C LIG 1 0.776 1.629 2.269 0.00 0.00 +0.180 A ATOM 5 F LIG 1 1.176 2.883 2.536 0.00 0.00 -0.200 F ATOM 6 C LIG 1 1.580 0.779 1.496 0.00 0.00 +0.082 A ATOM 7 C LIG 1 1.121 -0.543 1.295 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -0.087 -0.985 1.869 0.00 0.00 +0.023 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 1.930 -1.483 0.472 0.00 0.00 +0.269 C ATOM 10 N LIG 1 1.220 -2.306 -0.380 0.00 0.00 -0.190 N ATOM 11 H LIG 1 0.227 -2.475 -0.275 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 3.155 -1.459 0.565 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 1.962 -3.392 -0.905 0.00 0.00 -0.277 OA BRANCH 13 14 ATOM 14 C LIG 1 2.414 -3.040 -2.214 0.00 0.00 +0.218 C BRANCH 14 15 ATOM 15 C LIG 1 3.321 -4.146 -2.739 0.00 0.00 +0.186 C BRANCH 15 16 ATOM 16 O LIG 1 3.826 -3.825 -4.030 0.00 0.00 -0.393 OA ATOM 17 H LIG 1 4.435 -3.074 -3.921 0.00 0.00 +0.209 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 18 ATOM 18 N LIG 1 2.773 1.230 0.888 0.00 0.00 -0.309 N ATOM 19 H LIG 1 3.447 0.475 0.706 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 3.032 2.373 0.102 0.00 0.00 +0.067 A ATOM 21 C LIG 1 4.356 2.643 -0.287 0.00 0.00 +0.145 A ATOM 22 F LIG 1 5.330 1.784 0.055 0.00 0.00 -0.204 F ATOM 23 C LIG 1 4.700 3.771 -1.028 0.00 0.00 +0.054 A ATOM 24 C LIG 1 3.702 4.669 -1.391 0.00 0.00 +0.016 A ATOM 25 I LIG 1 4.184 6.359 -2.498 0.00 0.00 -0.044 I ATOM 26 C LIG 1 2.380 4.438 -1.015 0.00 0.00 +0.016 A ATOM 27 C LIG 1 2.051 3.299 -0.268 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 1 28 ATOM 28 C LIG 1 -2.230 -0.502 3.191 0.00 0.00 +0.178 C BRANCH 28 30 ATOM 29 C LIG 1 -3.310 -1.429 1.091 0.00 0.00 +0.254 C ATOM 30 N LIG 1 -2.981 -1.512 2.438 0.00 0.00 -0.176 N ATOM 31 O LIG 1 -3.424 -2.419 0.357 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 O LIG 1 -2.568 -2.825 2.815 0.00 0.00 -0.280 OA ATOM 33 C LIG 1 -3.659 -3.476 3.463 0.00 0.00 +0.227 C ENDBRANCH 30 32 BRANCH 29 34 ATOM 34 C LIG 1 -3.522 -0.039 0.497 0.00 0.00 +0.204 C BRANCH 34 35 ATOM 35 N LIG 1 -2.470 0.131 -0.513 0.00 0.00 -0.171 NA ATOM 36 H LIG 1 -2.448 -0.580 -1.245 0.00 0.00 +0.150 HD BRANCH 35 37 ATOM 37 S LIG 1 -2.086 1.647 -1.043 0.00 0.00 +0.095 S ATOM 38 O LIG 1 -1.016 1.498 -1.994 0.00 0.00 -0.141 OA ATOM 39 O LIG 1 -1.996 2.503 0.111 0.00 0.00 -0.141 OA BRANCH 37 41 ATOM 40 C LIG 1 -3.852 1.331 -3.060 0.00 0.00 +0.129 C ATOM 41 N LIG 1 -3.478 2.037 -1.844 0.00 0.00 -0.183 NA ATOM 42 H LIG 1 -4.217 2.421 -1.261 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 14