REMARK Name = BDB029740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.964 0.077 -1.098 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.096 0.201 -0.000 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.121 -0.204 -0.455 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.505 -0.429 0.024 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.102 -1.023 -1.215 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.192 -1.046 -2.308 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.365 -1.430 -3.453 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.042 -0.541 -1.761 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.308 -0.330 -2.182 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.477 -1.395 -1.310 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -4.243 -1.863 -0.208 0.00 0.00 +0.041 A ATOM 12 C LIG 1 -5.604 -2.129 -0.377 0.00 0.00 +0.069 A ATOM 13 N LIG 1 -6.066 -2.546 0.845 0.00 0.00 -0.277 N ATOM 14 H LIG 1 -7.013 -2.811 1.092 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 -5.116 -2.625 1.787 0.00 0.00 -0.181 NA ATOM 16 C LIG 1 -6.275 -1.979 -1.591 0.00 0.00 +0.048 A ATOM 17 C LIG 1 -5.513 -1.557 -2.676 0.00 0.00 +0.045 A ATOM 18 CL LIG 1 -6.281 -1.357 -4.206 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -4.013 -2.243 1.140 0.00 0.00 +0.144 A ATOM 20 C LIG 1 -4.153 -1.276 -2.545 0.00 0.00 +0.044 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 -2.216 0.845 0.450 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -2.729 0.967 1.754 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -3.397 2.127 2.155 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.560 3.179 1.259 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -4.381 4.606 1.757 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -3.062 3.082 -0.037 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.396 1.922 -0.440 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 6.029 0.988 -1.195 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.658 0.004 -0.363 0.00 0.00 -0.159 NA ATOM 30 C LIG 1 4.341 -0.291 -0.350 0.00 0.00 +0.231 A ATOM 31 C LIG 1 3.389 0.378 -1.101 0.00 0.00 +0.097 A ATOM 32 C LIG 1 3.901 1.350 -1.933 0.00 0.00 +0.133 A ATOM 33 N LIG 1 5.207 1.688 -1.986 0.00 0.00 -0.202 NA BRANCH 28 35 ATOM 34 C LIG 1 8.215 0.522 -0.519 0.00 0.00 +0.280 C ATOM 35 O LIG 1 7.351 1.367 -1.265 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 3.900 -1.305 0.485 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 4.957 -2.058 1.072 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 1.451 0.699 1.325 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.981 -0.216 2.455 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.008 2.146 1.534 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6