REMARK Name = BDB023642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.668 -1.908 -0.509 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.656 -0.579 -0.964 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.432 0.061 -1.113 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.174 1.403 -1.628 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.194 1.558 -1.669 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.921 0.439 -1.050 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.045 2.170 -1.988 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.789 -0.537 -0.830 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.789 -1.857 -0.437 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.938 -2.502 -0.199 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.420 -2.539 -0.276 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.038 -0.030 -1.997 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.776 -0.907 -3.070 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.794 -1.305 -3.945 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.086 -0.819 -3.773 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.335 -1.306 -4.850 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.368 0.070 -2.742 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.350 0.468 -1.870 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 2.976 -2.677 -0.298 0.00 0.00 +0.103 C BRANCH 19 21 ATOM 20 C LIG 1 3.902 -2.433 -2.721 0.00 0.00 +0.007 C ATOM 21 C LIG 1 3.403 -3.361 -1.622 0.00 0.00 +0.037 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 O LIG 1 2.707 -3.761 0.623 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 3.068 -3.444 1.479 0.00 0.00 +0.211 HD ENDBRANCH 19 22 BRANCH 19 24 ATOM 24 C LIG 1 4.164 -1.859 0.330 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.088 -1.747 1.819 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 3.154 -0.690 2.271 0.00 0.00 +0.099 C ATOM 27 C LIG 1 3.624 0.779 2.080 0.00 0.00 +0.096 C ATOM 28 N LIG 1 4.956 0.931 1.487 0.00 0.00 -0.314 NA ATOM 29 H LIG 1 5.263 1.901 1.549 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 5.929 0.036 2.119 0.00 0.00 +0.096 C ATOM 31 C LIG 1 5.423 -1.411 2.375 0.00 0.00 +0.099 C ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -2.398 0.953 0.196 0.00 0.00 -0.342 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.998 0.062 1.121 0.00 0.00 +0.149 C ATOM 34 C LIG 1 -4.164 0.743 1.834 0.00 0.00 +0.191 C ATOM 35 O LIG 1 -4.264 0.167 3.143 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -3.084 -0.612 3.374 0.00 0.00 +0.162 C ATOM 37 C LIG 1 -2.092 -0.225 2.300 0.00 0.00 +0.062 C ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 38 ATOM 38 C LIG 1 -1.812 2.834 -2.013 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 C LIG 1 -2.275 3.658 -0.827 0.00 0.00 +0.146 A ATOM 40 N LIG 1 -3.609 3.825 -0.661 0.00 0.00 -0.237 NA ATOM 41 C LIG 1 -3.995 4.562 0.406 0.00 0.00 +0.134 A ATOM 42 C LIG 1 -3.118 5.123 1.305 0.00 0.00 +0.077 A ATOM 43 CL LIG 1 -3.648 6.045 2.643 0.00 0.00 -0.080 Cl ATOM 44 C LIG 1 -1.786 4.897 1.049 0.00 0.00 +0.134 A ATOM 45 N LIG 1 -1.338 4.178 -0.003 0.00 0.00 -0.237 NA ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10