REMARK Name = BDB056683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.087 -0.554 -0.909 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.994 -1.106 -1.587 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.863 -0.437 -2.026 0.00 0.00 +0.308 C ATOM 4 N LIG 1 0.180 -1.246 -2.417 0.00 0.00 -0.299 N ATOM 5 H LIG 1 0.251 -2.131 -1.939 0.00 0.00 +0.150 HD ATOM 6 O LIG 1 -0.797 0.785 -2.131 0.00 0.00 -0.252 OA ATOM 7 C LIG 1 -2.313 -2.504 -1.815 0.00 0.00 +0.143 C ATOM 8 C LIG 1 -3.852 -2.503 -1.643 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -4.143 -1.306 -0.799 0.00 0.00 -0.258 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.541 -3.435 -0.881 0.00 0.00 -0.024 A ATOM 11 C LIG 1 -1.514 -3.242 0.511 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.795 -4.107 1.339 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -0.098 -5.177 0.785 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 0.787 -6.244 1.803 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -0.116 -5.391 -0.591 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -0.835 -4.526 -1.420 0.00 0.00 +0.007 A ENDBRANCH 7 10 BRANCH 8 17 ATOM 17 C LIG 1 -4.489 -3.789 -1.159 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -4.506 -4.917 -1.997 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -5.068 -6.120 -1.561 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.624 -6.204 -0.287 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -6.312 -7.686 0.249 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -5.628 -5.094 0.553 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -5.065 -3.892 0.117 0.00 0.00 +0.007 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -3.841 1.817 -0.686 0.00 0.00 +0.131 A ATOM 25 C LIG 1 -3.004 0.776 -0.289 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -2.106 0.974 0.760 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -2.054 2.212 1.409 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -2.902 3.276 1.040 0.00 0.00 -0.038 A ATOM 29 C LIG 1 -3.803 3.047 -0.016 0.00 0.00 +0.050 A BRANCH 28 30 ATOM 30 C LIG 1 -2.825 4.619 1.788 0.00 0.00 -0.013 C ATOM 31 C LIG 1 -3.804 5.689 1.251 0.00 0.00 +0.015 C ATOM 32 C LIG 1 -3.158 4.401 3.279 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -1.401 5.203 1.665 0.00 0.00 +0.015 C ENDBRANCH 28 30 BRANCH 24 34 ATOM 34 O LIG 1 -4.752 1.680 -1.702 0.00 0.00 -0.492 OA BRANCH 34 36 ATOM 35 C LIG 1 -5.219 1.985 -4.022 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -4.129 1.938 -2.966 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 1 25 BRANCH 4 37 ATOM 37 C LIG 1 1.445 -0.672 -2.837 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 2.280 -0.144 -1.666 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 2.754 -1.261 -0.730 0.00 0.00 +0.002 C BRANCH 39 40 ATOM 40 C LIG 1 3.491 -0.743 0.508 0.00 0.00 +0.009 C BRANCH 40 41 ATOM 41 C LIG 1 4.798 -0.018 0.186 0.00 0.00 +0.096 C BRANCH 41 42 ATOM 42 C LIG 1 5.575 0.358 1.440 0.00 0.00 +0.217 C ATOM 43 N LIG 1 6.766 0.979 1.124 0.00 0.00 -0.284 N ATOM 44 H LIG 1 7.003 1.119 0.145 0.00 0.00 +0.155 HD ATOM 45 O LIG 1 5.152 0.126 2.567 0.00 0.00 -0.275 OA BRANCH 43 46 ATOM 46 C LIG 1 7.774 1.438 1.996 0.00 0.00 +0.054 A ATOM 47 C LIG 1 8.887 2.053 1.382 0.00 0.00 +0.046 A ATOM 48 C LIG 1 9.910 2.580 2.175 0.00 0.00 +0.024 A ATOM 49 C LIG 1 9.869 2.432 3.562 0.00 0.00 +0.002 A ATOM 50 C LIG 1 8.788 1.788 4.163 0.00 0.00 +0.002 A ATOM 51 C LIG 1 7.737 1.297 3.383 0.00 0.00 +0.025 A BRANCH 47 52 ATOM 52 N LIG 1 8.846 2.343 -0.011 0.00 0.00 -0.357 N ATOM 53 H LIG 1 8.307 3.200 -0.146 0.00 0.00 +0.142 HD ATOM 54 H LIG 1 9.786 2.498 -0.372 0.00 0.00 +0.142 HD ENDBRANCH 47 52 ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 14