REMARK Name = BDB002964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.311 -1.276 -0.225 0.00 0.00 +0.176 C ATOM 2 C LIG 1 -1.588 -1.169 1.120 0.00 0.00 +0.158 C ATOM 3 N LIG 1 -1.718 -2.423 1.874 0.00 0.00 -0.243 NA ATOM 4 C LIG 1 -2.860 -3.011 1.825 0.00 0.00 +0.209 C ATOM 5 N LIG 1 -3.921 -2.558 1.108 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -3.701 -1.768 0.102 0.00 0.00 +0.068 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.113 -0.823 0.957 0.00 0.00 -0.018 A ATOM 8 C LIG 1 0.379 0.413 1.410 0.00 0.00 +0.055 A ATOM 9 C LIG 1 1.726 0.755 1.243 0.00 0.00 +0.162 A ATOM 10 C LIG 1 2.599 -0.141 0.597 0.00 0.00 +0.162 A ATOM 11 C LIG 1 2.118 -1.382 0.168 0.00 0.00 +0.050 A ATOM 12 C LIG 1 0.775 -1.719 0.350 0.00 0.00 +0.009 A BRANCH 9 13 ATOM 13 O LIG 1 2.274 1.949 1.645 0.00 0.00 -0.491 OA ATOM 14 C LIG 1 1.533 2.719 2.581 0.00 0.00 +0.277 C ENDBRANCH 9 13 BRANCH 10 15 ATOM 15 O LIG 1 3.902 0.271 0.468 0.00 0.00 -0.484 OA BRANCH 15 16 ATOM 16 C LIG 1 4.724 -0.441 -0.454 0.00 0.00 +0.264 C BRANCH 16 17 ATOM 17 C LIG 1 6.043 0.279 -0.654 0.00 0.00 -0.010 A ATOM 18 C LIG 1 6.159 1.667 -0.479 0.00 0.00 +0.008 A ATOM 19 C LIG 1 7.377 2.314 -0.702 0.00 0.00 +0.020 A ATOM 20 C LIG 1 8.486 1.579 -1.115 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 9.986 2.375 -1.391 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 8.386 0.203 -1.309 0.00 0.00 +0.020 A ATOM 23 C LIG 1 7.168 -0.444 -1.084 0.00 0.00 +0.008 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 2 7 BRANCH 6 24 ATOM 24 C LIG 1 -4.853 -1.385 -0.761 0.00 0.00 -0.003 A ATOM 25 C LIG 1 -6.077 -1.080 -0.155 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -7.174 -0.723 -0.941 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -7.051 -0.680 -2.329 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.837 -1.004 -2.935 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.737 -1.364 -2.154 0.00 0.00 +0.010 A ENDBRANCH 6 24 BRANCH 4 30 ATOM 30 N LIG 1 -3.045 -4.145 2.537 0.00 0.00 -0.328 N ATOM 31 H LIG 1 -4.010 -4.285 2.799 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 -2.385 -4.225 3.299 0.00 0.00 +0.145 HD ENDBRANCH 4 30 BRANCH 1 33 ATOM 33 C LIG 1 -2.249 0.045 -0.951 0.00 0.00 +0.319 C ATOM 34 O LIG 1 -1.771 0.172 -2.072 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.823 1.047 -0.228 0.00 0.00 -0.464 OA BRANCH 35 37 ATOM 36 C LIG 1 -1.584 3.096 -0.580 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -2.862 2.332 -0.867 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 10