REMARK Name = BDB049147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.516 -1.026 -1.191 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.214 1.353 -0.196 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.399 0.494 -1.288 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -1.491 1.334 -2.459 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -1.277 2.651 -2.050 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.271 3.740 -2.933 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.506 3.477 -4.283 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.740 2.184 -4.733 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -1.511 4.783 -5.406 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.739 1.111 -3.832 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -1.105 2.630 -0.692 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -0.953 3.446 -0.113 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -1.138 1.046 1.217 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -1.233 -0.070 1.706 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.961 2.200 1.921 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 0.559 1.782 3.756 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -0.876 2.049 3.346 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.929 -1.764 -2.362 0.00 0.00 +0.178 A ATOM 19 N LIG 1 0.360 -2.284 -2.446 0.00 0.00 -0.195 N ATOM 20 N LIG 1 0.398 -3.105 -3.530 0.00 0.00 -0.039 NA ATOM 21 N LIG 1 -0.770 -2.993 -4.131 0.00 0.00 -0.023 NA ATOM 22 N LIG 1 -1.602 -2.183 -3.425 0.00 0.00 -0.111 NA BRANCH 19 23 ATOM 23 C LIG 1 1.532 -2.127 -1.655 0.00 0.00 +0.073 A ATOM 24 C LIG 1 1.718 -1.046 -0.792 0.00 0.00 +0.073 A ATOM 25 C LIG 1 2.895 -0.911 -0.043 0.00 0.00 +0.123 A ATOM 26 C LIG 1 3.894 -1.876 -0.147 0.00 0.00 +0.046 A ATOM 27 C LIG 1 3.731 -2.951 -1.019 0.00 0.00 +0.006 A ATOM 28 C LIG 1 2.564 -3.072 -1.778 0.00 0.00 +0.028 A BRANCH 25 29 ATOM 29 O LIG 1 2.936 0.210 0.741 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 4.186 0.520 1.359 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 C LIG 1 4.093 1.893 1.981 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.416 2.094 3.330 0.00 0.00 +0.007 A ATOM 33 C LIG 1 4.355 3.371 3.891 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.975 4.460 3.108 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.657 4.275 1.764 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.718 2.999 1.202 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 19 23 ENDBRANCH 1 18 BRANCH 1 37 ATOM 37 N LIG 1 -2.955 -1.295 -0.987 0.00 0.00 -0.300 NA ATOM 38 H LIG 1 -3.282 -0.695 -0.231 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -3.262 -2.681 -0.643 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -4.771 -2.878 -0.480 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -4.893 -4.209 0.256 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -3.580 -4.390 1.019 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -2.744 -3.150 0.717 0.00 0.00 +0.019 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 11