REMARK Name = BDB036743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.494 0.278 1.319 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -1.268 1.259 0.403 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -0.375 1.937 -0.487 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.528 2.840 0.174 0.00 0.00 +0.175 C ATOM 5 C LIG 1 1.060 2.249 1.494 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.987 0.709 1.498 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 1.910 0.089 0.559 0.00 0.00 -0.243 N ATOM 8 N LIG 1 1.479 -0.606 -0.503 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 2.541 -1.096 -1.126 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 3.660 -0.720 -0.432 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.274 0.017 0.664 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 5.009 -1.079 -0.829 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.136 -0.618 -0.132 0.00 0.00 +0.051 A ATOM 14 C LIG 1 7.415 -0.988 -0.546 0.00 0.00 +0.162 A ATOM 15 F LIG 1 8.475 -0.537 0.140 0.00 0.00 -0.202 F ATOM 16 C LIG 1 7.598 -1.812 -1.646 0.00 0.00 +0.193 A ATOM 17 F LIG 1 8.833 -2.162 -2.031 0.00 0.00 -0.199 F ATOM 18 C LIG 1 6.490 -2.269 -2.342 0.00 0.00 +0.162 A ATOM 19 F LIG 1 6.648 -3.067 -3.408 0.00 0.00 -0.202 F ATOM 20 C LIG 1 5.203 -1.911 -1.945 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -2.307 0.467 -0.429 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -3.580 0.239 0.128 0.00 0.00 -0.269 N ATOM 23 C LIG 1 -4.095 1.062 1.221 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -2.016 0.040 -1.552 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.548 -0.458 -0.684 0.00 0.00 +0.085 A ATOM 26 C LIG 1 -5.760 0.179 -1.027 0.00 0.00 +0.163 A ATOM 27 F LIG 1 -6.008 1.425 -0.585 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -6.699 -0.434 -1.857 0.00 0.00 +0.078 A ATOM 29 CL LIG 1 -8.166 0.370 -2.267 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 -6.454 -1.702 -2.366 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -5.272 -2.359 -2.025 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -4.314 -1.764 -1.171 0.00 0.00 +0.079 A BRANCH 32 33 ATOM 33 C LIG 1 -3.124 -2.618 -0.789 0.00 0.00 +0.419 C ATOM 34 F LIG 1 -3.521 -3.891 -0.472 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -2.436 -2.202 0.311 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -2.219 -2.772 -1.790 0.00 0.00 -0.166 F ENDBRANCH 32 33 ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 38 ATOM 37 C LIG 1 -1.084 -0.957 3.280 0.00 0.00 +0.194 C ATOM 38 O LIG 1 -1.127 0.308 2.623 0.00 0.00 -0.374 OA ENDBRANCH 1 38 BRANCH 5 39 ATOM 39 O LIG 1 2.347 2.750 1.850 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 2.436 2.707 2.819 0.00 0.00 +0.210 HD ENDBRANCH 5 39 BRANCH 4 41 ATOM 41 C LIG 1 1.616 3.221 -0.837 0.00 0.00 +0.190 C BRANCH 41 42 ATOM 42 O LIG 1 1.001 3.778 -2.002 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 0.351 3.106 -2.292 0.00 0.00 +0.210 HD ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 9