REMARK Name = BDB030428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.171 0.280 2.359 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.044 -0.272 2.762 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.054 -1.222 3.710 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.251 0.149 2.203 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.381 -0.390 2.687 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.297 1.134 1.203 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -0.059 1.685 0.786 0.00 0.00 +0.063 A ATOM 8 C LIG 1 1.155 1.269 1.369 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.027 2.737 -0.273 0.00 0.00 +0.269 C ATOM 10 N LIG 1 1.072 2.700 -1.113 0.00 0.00 -0.191 N ATOM 11 H LIG 1 1.537 1.811 -1.262 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -0.953 3.538 -0.354 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 0.901 3.456 -2.301 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 1.620 4.678 -2.164 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -2.496 1.538 0.577 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -2.454 2.491 0.189 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -3.708 0.887 0.279 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -4.840 1.661 -0.014 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -4.737 2.999 -0.033 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -6.082 1.087 -0.291 0.00 0.00 +0.044 A ATOM 21 C LIG 1 -6.247 -0.303 -0.289 0.00 0.00 -0.041 A ATOM 22 C LIG 1 -5.118 -1.080 0.016 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -3.872 -0.498 0.294 0.00 0.00 +0.026 A BRANCH 21 24 ATOM 24 C LIG 1 -7.587 -0.937 -0.570 0.00 0.00 +0.019 C ATOM 25 C LIG 1 -7.721 -1.977 -1.658 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -8.322 -0.618 -1.851 0.00 0.00 +0.009 C ENDBRANCH 21 24 ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 27 ATOM 27 C LIG 1 2.471 -0.202 2.953 0.00 0.00 +0.076 C BRANCH 27 31 ATOM 28 C LIG 1 4.231 -2.428 0.444 0.00 0.00 +0.173 A ATOM 29 C LIG 1 3.737 -1.282 1.058 0.00 0.00 +0.168 A ATOM 30 F LIG 1 3.896 -0.072 0.501 0.00 0.00 -0.202 F ATOM 31 C LIG 1 3.026 -1.412 2.251 0.00 0.00 -0.003 A ATOM 32 C LIG 1 2.820 -2.702 2.754 0.00 0.00 +0.026 A ATOM 33 C LIG 1 3.331 -3.787 2.052 0.00 0.00 +0.113 A ATOM 34 N LIG 1 4.027 -3.679 0.898 0.00 0.00 -0.236 NA BRANCH 28 35 ATOM 35 N LIG 1 4.954 -2.430 -0.776 0.00 0.00 -0.202 N ATOM 36 H LIG 1 5.068 -3.406 -1.060 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 6.484 -1.724 -0.708 0.00 0.00 +0.044 S ATOM 38 O LIG 1 7.422 -2.801 -0.947 0.00 0.00 -0.155 OA ATOM 39 O LIG 1 6.611 -0.866 0.449 0.00 0.00 -0.155 OA BRANCH 37 41 ATOM 40 C LIG 1 5.414 0.384 -2.143 0.00 0.00 +0.030 C ATOM 41 C LIG 1 6.467 -0.704 -2.175 0.00 0.00 +0.185 C ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 10