REMARK Name = BDB047250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.963 -0.814 0.206 0.00 0.00 +0.157 A ATOM 2 C LIG 1 -0.903 -0.562 -1.191 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -2.200 -0.746 -1.683 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -2.479 -0.572 -3.054 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -1.435 -0.229 -3.919 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.139 -0.037 -3.456 0.00 0.00 +0.131 A ATOM 7 N LIG 1 -3.048 -1.019 -0.595 0.00 0.00 -0.291 N ATOM 8 C LIG 1 0.128 -0.195 -2.094 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -2.261 -1.129 0.550 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -2.735 -1.633 1.871 0.00 0.00 +0.068 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.473 -1.162 -0.674 0.00 0.00 +0.189 A ATOM 12 C LIG 1 -5.476 -0.775 0.253 0.00 0.00 +0.066 A ATOM 13 C LIG 1 -6.645 -1.236 -0.338 0.00 0.00 +0.171 A ATOM 14 C LIG 1 -7.919 -1.107 0.210 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -7.994 -0.439 1.433 0.00 0.00 +0.045 A ATOM 16 C LIG 1 -6.855 0.080 2.052 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 -9.530 -0.229 2.183 0.00 0.00 -0.083 Cl ATOM 18 O LIG 1 -6.355 -1.813 -1.533 0.00 0.00 -0.353 OA ATOM 19 C LIG 1 -5.587 -0.069 1.467 0.00 0.00 +0.017 A ATOM 20 N LIG 1 -4.993 -1.742 -1.764 0.00 0.00 -0.059 NA ENDBRANCH 7 11 BRANCH 1 21 ATOM 21 O LIG 1 0.011 -0.795 1.149 0.00 0.00 -0.453 OA BRANCH 21 27 ATOM 22 C LIG 1 2.279 -0.023 1.055 0.00 0.00 +0.036 A ATOM 23 C LIG 1 3.613 -0.291 0.709 0.00 0.00 +0.128 A ATOM 24 C LIG 1 3.989 -1.541 0.204 0.00 0.00 +0.046 A ATOM 25 C LIG 1 3.028 -2.528 -0.009 0.00 0.00 +0.007 A ATOM 26 C LIG 1 1.695 -2.272 0.295 0.00 0.00 +0.047 A ATOM 27 C LIG 1 1.325 -1.025 0.814 0.00 0.00 +0.135 A BRANCH 22 28 ATOM 28 C LIG 1 1.883 1.282 1.706 0.00 0.00 +0.042 C BRANCH 28 30 ATOM 29 C LIG 1 1.556 2.503 3.889 0.00 0.00 +0.004 C ATOM 30 C LIG 1 1.968 1.194 3.231 0.00 0.00 +0.001 C ENDBRANCH 28 30 ENDBRANCH 22 28 BRANCH 23 31 ATOM 31 O LIG 1 4.569 0.667 0.934 0.00 0.00 -0.478 OA BRANCH 31 32 ATOM 32 C LIG 1 5.054 1.238 -0.288 0.00 0.00 +0.278 C ATOM 33 C LIG 1 5.318 2.717 -0.010 0.00 0.00 +0.064 C BRANCH 32 34 ATOM 34 C LIG 1 6.358 0.599 -0.789 0.00 0.00 +0.346 C ATOM 35 O LIG 1 7.062 -0.168 -0.148 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 6.676 0.957 -2.061 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 6.032 1.551 -2.492 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 21 27 ENDBRANCH 1 21 BRANCH 6 38 ATOM 38 O LIG 1 0.763 0.306 -4.422 0.00 0.00 -0.406 OA BRANCH 38 39 ATOM 39 C LIG 1 2.119 0.473 -4.040 0.00 0.00 +0.575 C ATOM 40 F LIG 1 2.644 -0.671 -3.546 0.00 0.00 -0.133 F ATOM 41 F LIG 1 2.263 1.460 -3.124 0.00 0.00 -0.133 F ATOM 42 F LIG 1 2.840 0.826 -5.130 0.00 0.00 -0.133 F ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 11