REMARK Name = BDB019846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.843 0.302 0.595 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.462 0.286 0.383 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.212 1.468 0.053 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.488 2.675 -0.028 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.873 2.709 0.197 0.00 0.00 -0.026 A ATOM 6 C LIG 1 2.543 1.512 0.500 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 3.768 -2.394 1.973 0.00 0.00 -0.271 N ATOM 8 N LIG 1 3.362 -3.060 0.878 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 2.599 -2.172 0.205 0.00 0.00 +0.173 A ATOM 10 C LIG 1 2.541 -0.928 0.903 0.00 0.00 +0.032 A ATOM 11 C LIG 1 3.315 -1.110 2.029 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 1.935 -2.497 -1.106 0.00 0.00 +0.437 C ATOM 13 F LIG 1 2.257 -1.594 -2.074 0.00 0.00 -0.164 F ATOM 14 F LIG 1 2.257 -3.722 -1.599 0.00 0.00 -0.164 F ATOM 15 F LIG 1 0.574 -2.468 -1.004 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 3.802 -3.885 3.934 0.00 0.00 +0.029 C ATOM 17 C LIG 1 4.611 -3.059 2.950 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 -1.677 1.468 -0.189 0.00 0.00 +0.245 C ATOM 19 N LIG 1 -2.170 0.369 -0.856 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -1.542 -0.340 -1.208 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -2.361 2.412 0.183 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.589 0.183 -1.082 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 -4.251 -0.533 0.087 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -3.620 -1.582 0.779 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -4.253 -2.223 1.850 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 -3.396 -3.500 2.639 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 -5.534 -1.824 2.243 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 -6.377 -2.571 3.552 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 -6.173 -0.785 1.564 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -5.537 -0.146 0.496 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 -3.768 -0.494 -2.421 0.00 0.00 +0.014 C ATOM 32 C LIG 1 -3.347 -1.922 -2.693 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -4.806 -1.554 -2.722 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 2.634 4.011 0.068 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 N LIG 1 3.029 4.245 -1.302 0.00 0.00 -0.295 N ATOM 36 C LIG 1 2.293 4.985 -2.193 0.00 0.00 +0.296 A ATOM 37 N LIG 1 1.206 5.643 -2.013 0.00 0.00 -0.250 NA ATOM 38 H LIG 1 0.966 6.062 -2.918 0.00 0.00 +0.191 HD ATOM 39 O LIG 1 2.884 4.970 -3.449 0.00 0.00 -0.431 OA ATOM 40 C LIG 1 4.000 4.155 -3.214 0.00 0.00 +0.217 A ATOM 41 C LIG 1 4.098 3.720 -1.963 0.00 0.00 +0.129 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9