REMARK Name = BDB004190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.481 -1.391 -0.185 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.811 -2.595 0.483 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 0.496 -2.289 1.213 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.692 -1.917 0.335 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 1.732 -0.440 -0.077 0.00 0.00 +0.009 C BRANCH 5 6 ATOM 6 C LIG 1 3.124 -0.018 -0.563 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 4.099 0.231 0.577 0.00 0.00 +0.216 C ATOM 8 N LIG 1 5.430 0.467 0.237 0.00 0.00 -0.301 N ATOM 9 C LIG 1 6.401 0.659 1.312 0.00 0.00 +0.108 C ATOM 10 C LIG 1 7.802 0.172 0.922 0.00 0.00 +0.027 C ATOM 11 C LIG 1 7.689 -1.084 0.043 0.00 0.00 +0.022 C ATOM 12 C LIG 1 6.946 -0.754 -1.269 0.00 0.00 +0.027 C ATOM 13 C LIG 1 5.985 0.430 -1.112 0.00 0.00 +0.108 C ATOM 14 O LIG 1 3.727 0.221 1.755 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 9.004 -1.806 -0.207 0.00 0.00 -0.042 A ATOM 16 C LIG 1 10.214 -1.119 -0.434 0.00 0.00 +0.026 A ATOM 17 C LIG 1 11.439 -1.787 -0.549 0.00 0.00 +0.028 A ATOM 18 C LIG 1 11.403 -3.189 -0.578 0.00 0.00 +0.023 A ATOM 19 C LIG 1 10.211 -3.898 -0.416 0.00 0.00 +0.002 A ATOM 20 C LIG 1 9.019 -3.206 -0.207 0.00 0.00 +0.004 A BRANCH 17 21 ATOM 21 N LIG 1 12.675 -1.171 -0.731 0.00 0.00 -0.330 N ATOM 22 H LIG 1 13.432 -1.805 -0.470 0.00 0.00 +0.147 HD BRANCH 21 23 ATOM 23 C LIG 1 13.008 0.264 -0.557 0.00 0.00 +0.109 C ATOM 24 C LIG 1 12.364 1.137 -1.684 0.00 0.00 +0.243 C ATOM 25 O LIG 1 11.640 0.703 -2.585 0.00 0.00 -0.273 OA ATOM 26 N LIG 1 12.635 2.491 -1.717 0.00 0.00 -0.254 N ATOM 27 H LIG 1 12.189 2.968 -2.490 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 13.428 3.304 -0.946 0.00 0.00 +0.222 C ATOM 29 O LIG 1 13.535 4.495 -1.227 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 14.139 2.693 0.242 0.00 0.00 +0.076 C ATOM 31 C LIG 1 15.164 1.657 -0.198 0.00 0.00 +0.015 C ATOM 32 C LIG 1 13.122 2.130 1.227 0.00 0.00 +0.015 C ATOM 33 C LIG 1 14.549 0.366 -0.728 0.00 0.00 +0.036 C ATOM 34 C LIG 1 12.627 0.735 0.863 0.00 0.00 +0.036 C ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 11 15 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 -2.966 -1.679 -0.442 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 -3.693 -0.617 -1.268 0.00 0.00 +0.002 C BRANCH 36 37 ATOM 37 C LIG 1 -3.665 0.816 -0.731 0.00 0.00 +0.019 C BRANCH 37 38 ATOM 38 C LIG 1 -4.090 0.991 0.728 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 39 C LIG 1 -6.556 0.974 0.685 0.00 0.00 +0.215 C ATOM 40 N LIG 1 -5.359 0.403 1.072 0.00 0.00 -0.315 N ATOM 41 H LIG 1 -5.379 -0.555 1.404 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -6.630 1.935 -0.077 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 -7.763 0.380 1.377 0.00 0.00 +0.130 C BRANCH 43 51 ATOM 44 C LIG 1 -13.699 2.542 -3.232 0.00 0.00 +0.052 C ATOM 45 C LIG 1 -12.803 1.750 -2.338 0.00 0.00 -0.008 A ATOM 46 C LIG 1 -12.590 1.894 -0.970 0.00 0.00 -0.029 A ATOM 47 C LIG 1 -13.243 2.966 -0.144 0.00 0.00 +0.045 C ATOM 48 C LIG 1 -11.674 0.889 -0.461 0.00 0.00 +0.035 A ATOM 49 C LIG 1 -11.365 0.614 0.955 0.00 0.00 +0.076 C ATOM 50 N LIG 1 -10.169 0.393 1.395 0.00 0.00 -0.271 NA ATOM 51 C LIG 1 -9.010 0.469 0.500 0.00 0.00 +0.183 C ATOM 52 C LIG 1 -9.064 -0.649 -0.495 0.00 0.00 +0.163 A ATOM 53 N LIG 1 -10.064 -0.736 -1.450 0.00 0.00 -0.275 N ATOM 54 C LIG 1 -9.675 -1.808 -2.242 0.00 0.00 +0.135 A ATOM 55 C LIG 1 -10.423 -2.386 -3.385 0.00 0.00 +0.088 C ATOM 56 N LIG 1 -8.562 -2.329 -1.761 0.00 0.00 -0.134 NA ATOM 57 N LIG 1 -8.184 -1.610 -0.669 0.00 0.00 -0.132 NA ATOM 58 C LIG 1 -11.142 0.159 -1.518 0.00 0.00 +0.097 A ATOM 59 S LIG 1 -11.864 0.492 -3.001 0.00 0.00 -0.075 S BRANCH 49 60 ATOM 60 C LIG 1 -12.493 0.505 1.933 0.00 0.00 +0.001 A ATOM 61 C LIG 1 -12.272 0.865 3.274 0.00 0.00 +0.011 A ATOM 62 C LIG 1 -13.293 0.727 4.215 0.00 0.00 +0.020 A ATOM 63 C LIG 1 -14.531 0.221 3.825 0.00 0.00 +0.041 A ATOM 64 CL LIG 1 -15.791 0.055 4.985 0.00 0.00 -0.084 Cl ATOM 65 C LIG 1 -14.759 -0.149 2.498 0.00 0.00 +0.020 A ATOM 66 C LIG 1 -13.736 -0.019 1.557 0.00 0.00 +0.011 A ENDBRANCH 49 60 ENDBRANCH 43 51 ENDBRANCH 39 43 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 17