REMARK Name = BDB053180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.030 -2.093 -0.640 0.00 0.00 -0.294 N ATOM 2 C LIG 1 0.428 -0.925 -1.242 0.00 0.00 +0.221 C ATOM 3 O LIG 1 0.491 -0.838 -2.478 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.916 0.276 -0.425 0.00 0.00 +0.096 C ATOM 5 C LIG 1 2.085 -0.065 0.528 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.232 0.998 1.639 0.00 0.00 +0.024 C ATOM 7 C LIG 1 1.671 2.357 1.226 0.00 0.00 +0.081 C ATOM 8 N LIG 1 0.249 2.311 0.887 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 0.023 3.095 0.272 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -0.196 1.050 0.281 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 3.402 -0.301 -0.204 0.00 0.00 -0.043 A ATOM 12 C LIG 1 4.059 -1.532 -0.067 0.00 0.00 +0.007 A ATOM 13 C LIG 1 5.279 -1.767 -0.709 0.00 0.00 +0.046 A ATOM 14 C LIG 1 5.869 -0.785 -1.504 0.00 0.00 +0.121 A ATOM 15 C LIG 1 5.218 0.437 -1.657 0.00 0.00 +0.046 A ATOM 16 C LIG 1 3.999 0.676 -1.011 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 7.066 -1.145 -2.056 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 7.742 -0.206 -2.891 0.00 0.00 +0.270 C BRANCH 18 19 ATOM 19 C LIG 1 8.585 0.770 -2.073 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 O LIG 1 9.231 1.680 -2.975 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 9.637 2.813 -2.314 0.00 0.00 +0.157 A ATOM 22 C LIG 1 8.798 3.933 -2.264 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 7.227 3.916 -2.984 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 9.218 5.103 -1.624 0.00 0.00 +0.027 A ATOM 25 C LIG 1 10.484 5.173 -1.030 0.00 0.00 -0.047 A ATOM 26 C LIG 1 10.947 6.442 -0.377 0.00 0.00 +0.044 C ATOM 27 C LIG 1 11.336 4.065 -1.117 0.00 0.00 +0.027 A ATOM 28 C LIG 1 10.918 2.893 -1.758 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 12.028 1.574 -1.848 0.00 0.00 -0.080 Cl ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 30 ATOM 30 C LIG 1 -0.208 -3.264 -1.485 0.00 0.00 +0.077 C ATOM 31 C LIG 1 0.956 -3.854 -2.244 0.00 0.00 +0.024 C ATOM 32 C LIG 1 0.354 -4.611 -1.103 0.00 0.00 +0.024 C ENDBRANCH 1 30 BRANCH 1 33 ATOM 33 C LIG 1 -0.638 -2.188 0.693 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -4.103 -1.629 2.179 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -4.833 -1.179 1.069 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -4.223 -1.059 -0.177 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -2.873 -1.397 -0.316 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -2.114 -1.844 0.775 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -2.749 -1.953 2.024 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -4.822 -0.643 -1.334 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.134 -0.080 -1.266 0.00 0.00 +0.230 C BRANCH 41 42 ATOM 42 C LIG 1 -7.182 -1.184 -1.452 0.00 0.00 +0.058 C BRANCH 42 43 ATOM 43 C LIG 1 -8.646 -0.693 -1.497 0.00 0.00 +0.065 C ATOM 44 C LIG 1 -9.590 -1.893 -1.703 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -9.033 -0.024 -0.164 0.00 0.00 +0.022 C BRANCH 43 46 ATOM 46 C LIG 1 -8.842 0.309 -2.640 0.00 0.00 +0.311 C ATOM 47 O LIG 1 -9.156 1.480 -2.483 0.00 0.00 -0.250 OA BRANCH 46 48 ATOM 48 O LIG 1 -8.612 -0.192 -3.874 0.00 0.00 -0.480 OA ATOM 49 H LIG 1 -8.345 -1.129 -3.906 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 50 ATOM 50 C LIG 1 -4.768 -1.728 3.531 0.00 0.00 +0.037 C BRANCH 50 51 ATOM 51 C LIG 1 -4.820 -0.368 4.233 0.00 0.00 +0.033 C BRANCH 51 52 ATOM 52 C LIG 1 -5.460 -0.463 5.614 0.00 0.00 +0.160 C BRANCH 52 54 ATOM 53 C LIG 1 -7.461 -0.996 6.737 0.00 0.00 +0.193 C ATOM 54 O LIG 1 -6.806 -0.911 5.478 0.00 0.00 -0.383 OA ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 34 50 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 20