REMARK Name = BDB035203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.027 -0.399 1.184 0.00 0.00 -0.284 N ATOM 2 H LIG 1 1.255 0.562 1.411 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.269 -1.629 0.048 0.00 0.00 +0.076 A ATOM 4 N LIG 1 3.926 -2.324 -1.056 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 2.625 -2.354 -1.364 0.00 0.00 +0.223 A ATOM 6 N LIG 1 1.641 -1.759 -0.683 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 1.995 -1.040 0.393 0.00 0.00 +0.128 A ATOM 8 C LIG 1 3.318 -0.950 0.793 0.00 0.00 +0.072 A BRANCH 3 13 ATOM 9 C LIG 1 8.489 -1.845 1.079 0.00 0.00 -0.009 A ATOM 10 C LIG 1 7.511 -1.666 2.070 0.00 0.00 +0.047 A ATOM 11 CL LIG 1 7.905 -1.575 3.752 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 6.149 -1.584 1.737 0.00 0.00 +0.030 A ATOM 13 C LIG 1 5.705 -1.673 0.408 0.00 0.00 +0.002 A ATOM 14 C LIG 1 6.688 -1.861 -0.577 0.00 0.00 +0.010 A ATOM 15 C LIG 1 8.047 -1.954 -0.253 0.00 0.00 +0.007 A BRANCH 9 17 ATOM 16 C LIG 1 10.396 -3.456 1.232 0.00 0.00 +0.033 C ATOM 17 C LIG 1 9.970 -1.993 1.398 0.00 0.00 +0.102 C BRANCH 17 18 ATOM 18 N LIG 1 10.774 -1.106 0.571 0.00 0.00 -0.301 N ATOM 19 H LIG 1 10.351 -0.604 -0.202 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 12.098 -0.815 0.855 0.00 0.00 +0.302 C ATOM 21 O LIG 1 12.680 -1.302 1.822 0.00 0.00 -0.265 OA BRANCH 20 22 ATOM 22 C LIG 1 12.706 0.099 -0.090 0.00 0.00 +0.313 A ATOM 23 O LIG 1 14.020 0.433 0.042 0.00 0.00 -0.328 OA ATOM 24 N LIG 1 14.312 1.306 -1.008 0.00 0.00 -0.060 NA ATOM 25 C LIG 1 13.147 1.407 -1.667 0.00 0.00 +0.178 A ATOM 26 N LIG 1 12.117 0.672 -1.124 0.00 0.00 -0.187 NA BRANCH 25 27 ATOM 27 C LIG 1 12.979 2.283 -2.883 0.00 0.00 +0.025 C ATOM 28 C LIG 1 14.137 2.065 -3.877 0.00 0.00 +0.019 C ATOM 29 C LIG 1 12.954 3.764 -2.457 0.00 0.00 +0.019 C ATOM 30 C LIG 1 11.659 1.966 -3.617 0.00 0.00 +0.019 C ENDBRANCH 25 27 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 3 13 ENDBRANCH 1 7 BRANCH 1 31 ATOM 31 C LIG 1 -0.364 -0.504 1.150 0.00 0.00 +0.124 A ATOM 32 N LIG 1 -1.039 0.591 1.556 0.00 0.00 -0.238 NA ATOM 33 C LIG 1 -2.397 0.517 1.599 0.00 0.00 +0.136 A ATOM 34 C LIG 1 -3.164 -0.606 1.289 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -2.424 -1.713 0.867 0.00 0.00 +0.028 A ATOM 36 C LIG 1 -1.029 -1.670 0.803 0.00 0.00 +0.045 A BRANCH 34 37 ATOM 37 N LIG 1 -4.556 -0.679 1.360 0.00 0.00 -0.323 N ATOM 38 C LIG 1 -5.380 0.561 1.389 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -5.390 1.205 0.000 0.00 0.00 +0.029 C ATOM 40 C LIG 1 -6.848 0.239 1.811 0.00 0.00 +0.106 C ATOM 41 N LIG 1 -6.966 -0.362 3.160 0.00 0.00 -0.299 NA ATOM 42 C LIG 1 -5.807 -1.240 3.444 0.00 0.00 +0.103 C ATOM 43 C LIG 1 -5.079 -1.786 2.197 0.00 0.00 +0.121 C BRANCH 41 44 ATOM 44 C LIG 1 -8.242 -1.076 3.348 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 -9.495 -0.175 3.368 0.00 0.00 +0.050 C BRANCH 45 46 ATOM 46 C LIG 1 -10.121 0.130 2.027 0.00 0.00 -0.046 A ATOM 47 C LIG 1 -10.584 -0.893 1.195 0.00 0.00 +0.005 A ATOM 48 C LIG 1 -11.205 -0.595 -0.025 0.00 0.00 +0.024 A ATOM 49 C LIG 1 -11.396 0.731 -0.448 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -10.922 1.745 0.394 0.00 0.00 +0.024 A ATOM 51 C LIG 1 -10.301 1.452 1.615 0.00 0.00 +0.005 A BRANCH 49 52 ATOM 52 N LIG 1 -12.041 1.031 -1.699 0.00 0.00 -0.255 N ATOM 53 C LIG 1 -12.775 2.208 -1.888 0.00 0.00 +0.313 C ATOM 54 O LIG 1 -12.927 3.120 -1.080 0.00 0.00 -0.252 OA ATOM 55 N LIG 1 -13.399 2.326 -3.109 0.00 0.00 -0.240 N ATOM 56 H LIG 1 -13.975 3.148 -3.217 0.00 0.00 +0.159 HD ATOM 57 C LIG 1 -13.126 1.625 -4.248 0.00 0.00 +0.222 C ATOM 58 O LIG 1 -13.639 1.915 -5.325 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -12.094 0.551 -4.109 0.00 0.00 +0.115 C ATOM 60 C LIG 1 -12.158 -0.018 -2.708 0.00 0.00 +0.124 C ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 34 37 ENDBRANCH 1 31 TORSDOF 12