REMARK Name = BDB020094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.430 1.268 0.668 0.00 0.00 -0.026 A ATOM 2 C LIG 1 2.232 2.611 1.035 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.127 3.346 0.573 0.00 0.00 -0.015 A ATOM 4 C LIG 1 0.183 2.697 -0.236 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.352 1.357 -0.601 0.00 0.00 +0.038 A ATOM 6 C LIG 1 1.495 0.665 -0.186 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.951 4.758 0.941 0.00 0.00 +0.012 A ATOM 8 C LIG 1 1.739 5.802 0.419 0.00 0.00 +0.151 A ATOM 9 N LIG 1 1.560 7.109 0.798 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 0.579 7.392 1.679 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -0.249 6.435 2.228 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.058 5.108 1.855 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 2.845 5.509 -0.590 0.00 0.00 +0.435 C ATOM 14 F LIG 1 3.398 6.626 -1.149 0.00 0.00 -0.164 F ATOM 15 F LIG 1 2.434 4.749 -1.647 0.00 0.00 -0.164 F ATOM 16 F LIG 1 3.896 4.830 -0.035 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 -0.705 0.702 -1.421 0.00 0.00 +0.245 C ATOM 18 N LIG 1 -0.816 -0.663 -1.275 0.00 0.00 -0.304 N ATOM 19 H LIG 1 -0.315 -1.123 -0.530 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -1.431 1.377 -2.140 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -1.914 -1.408 -1.859 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 -3.129 -1.452 -0.943 0.00 0.00 -0.027 A ATOM 23 C LIG 1 -4.417 -1.374 -1.510 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -5.569 -1.421 -0.712 0.00 0.00 -0.015 A ATOM 25 C LIG 1 -6.933 -1.297 -1.319 0.00 0.00 +0.047 C ATOM 26 C LIG 1 -5.419 -1.528 0.671 0.00 0.00 +0.126 A ATOM 27 F LIG 1 -6.503 -1.549 1.462 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -4.160 -1.612 1.256 0.00 0.00 +0.039 A ATOM 29 C LIG 1 -3.019 -1.577 0.453 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -1.387 -2.765 -2.269 0.00 0.00 +0.014 C ATOM 31 C LIG 1 -0.842 -3.770 -1.276 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -2.099 -4.081 -2.041 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 C LIG 1 3.659 0.536 1.180 0.00 0.00 +0.158 C BRANCH 33 40 ATOM 34 C LIG 1 3.454 -5.234 0.661 0.00 0.00 +0.044 C ATOM 35 C LIG 1 3.431 -3.750 0.864 0.00 0.00 -0.046 A ATOM 36 C LIG 1 2.668 -3.158 1.800 0.00 0.00 +0.049 A ATOM 37 C LIG 1 2.709 -1.663 1.925 0.00 0.00 +0.126 A ATOM 38 N LIG 1 1.907 -1.179 2.824 0.00 0.00 -0.283 NA ATOM 39 H LIG 1 1.966 -0.161 2.851 0.00 0.00 +0.188 HD ATOM 40 N LIG 1 3.555 -0.927 1.085 0.00 0.00 -0.328 N ATOM 41 C LIG 1 4.316 -1.618 0.141 0.00 0.00 +0.088 A ATOM 42 C LIG 1 4.284 -2.950 0.000 0.00 0.00 +0.021 A ENDBRANCH 33 40 ENDBRANCH 1 33 TORSDOF 8