REMARK Name = BDB056681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.800 -0.002 -0.998 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -2.075 0.891 -0.202 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -1.428 0.597 0.990 0.00 0.00 +0.308 C ATOM 4 N LIG 1 -0.852 1.668 1.632 0.00 0.00 -0.299 N ATOM 5 H LIG 1 -1.049 2.610 1.321 0.00 0.00 +0.150 HD ATOM 6 O LIG 1 -1.281 -0.541 1.429 0.00 0.00 -0.252 OA ATOM 7 C LIG 1 -1.994 2.135 -0.943 0.00 0.00 +0.143 C ATOM 8 C LIG 1 -2.376 1.688 -2.378 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -3.082 0.386 -2.209 0.00 0.00 -0.258 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -3.100 2.695 -3.252 0.00 0.00 -0.021 A ATOM 11 C LIG 1 -2.423 3.842 -3.700 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.075 4.792 -4.488 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -4.407 4.600 -4.844 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -5.210 5.770 -5.817 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -5.092 3.465 -4.421 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -4.437 2.514 -3.633 0.00 0.00 +0.007 A ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 C LIG 1 -2.857 3.241 -0.341 0.00 0.00 -0.024 A ATOM 18 C LIG 1 -2.306 4.519 -0.128 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -3.085 5.553 0.396 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.425 5.326 0.697 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -5.386 6.604 1.327 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -4.991 4.072 0.485 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -4.210 3.037 -0.031 0.00 0.00 +0.007 A ENDBRANCH 7 17 BRANCH 1 25 ATOM 24 C LIG 1 -4.086 -1.501 0.558 0.00 0.00 +0.131 A ATOM 25 C LIG 1 -3.200 -1.330 -0.509 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -2.661 -2.435 -1.175 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -2.958 -3.729 -0.744 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -3.802 -3.947 0.355 0.00 0.00 -0.038 A ATOM 29 C LIG 1 -4.375 -2.810 0.977 0.00 0.00 +0.050 A BRANCH 28 30 ATOM 30 C LIG 1 -4.126 -5.361 0.875 0.00 0.00 -0.013 C ATOM 31 C LIG 1 -3.244 -6.468 0.251 0.00 0.00 +0.015 C ATOM 32 C LIG 1 -3.916 -5.436 2.407 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -5.597 -5.692 0.550 0.00 0.00 +0.015 C ENDBRANCH 28 30 BRANCH 24 34 ATOM 34 O LIG 1 -4.617 -0.367 1.116 0.00 0.00 -0.492 OA BRANCH 34 36 ATOM 35 C LIG 1 -6.165 0.829 2.486 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -5.636 -0.539 2.099 0.00 0.00 +0.226 C ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 1 25 BRANCH 4 37 ATOM 37 C LIG 1 0.063 1.501 2.742 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 1.456 1.067 2.276 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 2.108 2.093 1.343 0.00 0.00 +0.002 C BRANCH 39 40 ATOM 40 C LIG 1 3.503 1.683 0.861 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 3.488 0.432 -0.021 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 C LIG 1 4.809 0.191 -0.760 0.00 0.00 +0.009 C BRANCH 42 43 ATOM 43 C LIG 1 5.995 -0.066 0.170 0.00 0.00 +0.096 C BRANCH 43 44 ATOM 44 C LIG 1 7.263 -0.409 -0.603 0.00 0.00 +0.217 C ATOM 45 N LIG 1 8.279 -0.803 0.245 0.00 0.00 -0.284 N ATOM 46 H LIG 1 8.090 -0.840 1.242 0.00 0.00 +0.155 HD ATOM 47 O LIG 1 7.334 -0.298 -1.821 0.00 0.00 -0.275 OA BRANCH 45 48 ATOM 48 C LIG 1 9.569 -1.263 -0.098 0.00 0.00 +0.054 A ATOM 49 C LIG 1 10.437 -1.566 0.974 0.00 0.00 +0.046 A ATOM 50 C LIG 1 11.696 -2.116 0.715 0.00 0.00 +0.024 A ATOM 51 C LIG 1 12.114 -2.322 -0.599 0.00 0.00 +0.002 A ATOM 52 C LIG 1 11.270 -1.995 -1.659 0.00 0.00 +0.002 A ATOM 53 C LIG 1 9.999 -1.470 -1.410 0.00 0.00 +0.025 A BRANCH 49 54 ATOM 54 N LIG 1 10.036 -1.314 2.311 0.00 0.00 -0.357 N ATOM 55 H LIG 1 10.758 -1.573 2.982 0.00 0.00 +0.142 HD ATOM 56 H LIG 1 9.806 -0.328 2.425 0.00 0.00 +0.142 HD ENDBRANCH 49 54 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 16