REMARK Name = BDB023617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.957 -0.208 0.776 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.083 0.636 0.060 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.756 0.260 -0.076 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.325 0.955 -0.769 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.487 0.239 -0.539 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.236 -1.045 0.123 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.174 1.949 -1.453 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.234 -0.908 0.459 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.066 -1.727 1.189 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.606 -2.852 1.751 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.411 -1.384 1.353 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.431 -2.284 -0.776 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.609 -3.562 -0.210 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.759 -4.702 -1.006 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.710 -4.589 -2.390 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.892 -5.988 -3.373 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.491 -3.349 -2.980 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.339 -2.211 -2.180 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.437 0.142 1.003 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.969 0.745 -0.291 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.532 2.007 -0.332 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 5.896 2.206 -1.579 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.606 1.128 -2.356 0.00 0.00 -0.339 N ATOM 24 C LIG 1 5.861 1.003 -3.768 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.027 0.180 -1.560 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 3.854 2.318 2.344 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.643 1.015 2.262 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 5.154 -1.084 1.277 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.315 -1.506 0.410 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.881 -1.067 1.399 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.269 -1.346 1.483 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -4.080 -0.156 1.989 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -5.185 -0.675 2.750 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -4.967 -2.074 2.956 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -3.524 -2.340 2.602 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -2.719 0.599 -1.229 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 C LIG 1 -3.255 1.982 -0.888 0.00 0.00 +0.146 A ATOM 38 N LIG 1 -3.983 2.614 -1.835 0.00 0.00 -0.237 NA ATOM 39 C LIG 1 -4.459 3.839 -1.516 0.00 0.00 +0.133 A ATOM 40 C LIG 1 -4.261 4.440 -0.294 0.00 0.00 +0.088 A ATOM 41 C LIG 1 -3.539 3.704 0.616 0.00 0.00 +0.133 A ATOM 42 N LIG 1 -3.043 2.475 0.354 0.00 0.00 -0.237 NA BRANCH 40 43 ATOM 43 C LIG 1 -4.777 5.729 0.009 0.00 0.00 +0.102 C ATOM 44 N LIG 1 -5.209 6.779 0.251 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10