REMARK Name = BDB011532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.367 0.933 -0.553 0.00 0.00 +0.197 C ATOM 2 C LIG 1 2.037 -0.522 -0.924 0.00 0.00 +0.244 C ATOM 3 O LIG 1 2.656 -1.451 -0.391 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.948 -0.715 -1.778 0.00 0.00 -0.262 N ATOM 5 C LIG 1 0.493 0.298 -2.690 0.00 0.00 +0.079 A ATOM 6 C LIG 1 1.383 1.251 -3.221 0.00 0.00 +0.142 A ATOM 7 C LIG 1 0.961 2.221 -4.135 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -0.376 2.282 -4.511 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.275 1.346 -4.008 0.00 0.00 +0.002 A ATOM 10 O LIG 1 2.734 1.174 -2.998 0.00 0.00 -0.488 OA ATOM 11 C LIG 1 -0.842 0.356 -3.119 0.00 0.00 +0.027 A ATOM 12 C LIG 1 3.075 1.652 -1.696 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 3.398 2.042 1.423 0.00 0.00 +0.230 C ATOM 14 N LIG 1 3.170 0.908 0.671 0.00 0.00 -0.300 N ATOM 15 H LIG 1 3.349 -0.011 1.070 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 3.004 3.149 1.069 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 4.158 1.758 2.740 0.00 0.00 +0.137 C ATOM 18 C LIG 1 4.393 3.051 3.515 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 5.925 0.279 3.526 0.00 0.00 +0.101 C ATOM 20 N LIG 1 5.447 1.101 2.422 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 5.337 0.511 1.595 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.373 -2.060 -1.840 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 -0.895 -2.199 -1.049 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -2.110 -2.799 -1.535 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -3.064 -2.743 -0.513 0.00 0.00 +0.051 A ATOM 26 C LIG 1 -4.366 -3.246 -0.689 0.00 0.00 +0.026 A ATOM 27 C LIG 1 -4.700 -3.816 -1.919 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -3.770 -3.885 -2.947 0.00 0.00 +0.001 A ATOM 29 N LIG 1 -2.459 -2.132 0.574 0.00 0.00 -0.326 N ATOM 30 C LIG 1 -2.479 -3.381 -2.769 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -1.154 -1.851 0.259 0.00 0.00 +0.115 A ATOM 32 CL LIG 1 -0.127 -1.163 1.442 0.00 0.00 -0.063 Cl BRANCH 29 33 ATOM 33 C LIG 1 -3.117 -1.879 1.856 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 C LIG 1 -3.506 -0.429 2.033 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -3.046 0.288 3.148 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -3.409 1.625 3.334 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.240 2.259 2.413 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.710 1.558 1.305 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.350 0.221 1.118 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7