REMARK Name = BDB064592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.680 0.406 -1.348 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.440 -0.135 -1.957 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.334 -0.381 -2.933 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.628 1.078 -0.321 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.615 -0.614 -0.439 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.156 0.376 -1.273 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.991 0.155 -2.124 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.144 1.178 -3.246 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.835 2.347 -2.546 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.803 1.641 -1.593 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.065 -1.722 -0.405 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.509 3.171 -3.482 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -2.828 3.590 -4.037 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.842 -0.320 0.463 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -7.252 -2.991 -0.738 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -6.642 -1.621 -0.615 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -5.678 -1.523 0.363 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -5.202 -2.387 0.600 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -6.979 -0.689 -1.337 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -4.465 0.001 1.945 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -3.648 -1.122 2.614 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -5.758 0.210 2.764 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -3.649 1.305 2.029 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.803 0.251 -1.562 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 2.110 1.626 -2.204 0.00 0.00 +0.231 C ATOM 26 O LIG 1 1.336 2.205 -2.967 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 3.342 2.162 -1.970 0.00 0.00 -0.328 N ATOM 28 H LIG 1 4.092 1.659 -1.514 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 3.572 3.027 -2.442 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 2.053 0.191 -0.041 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.489 -0.104 0.340 0.00 0.00 -0.045 A ATOM 32 C LIG 1 4.252 0.849 1.021 0.00 0.00 +0.004 A ATOM 33 C LIG 1 5.585 0.586 1.352 0.00 0.00 +0.010 A ATOM 34 C LIG 1 6.194 -0.641 1.035 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.409 -1.595 0.365 0.00 0.00 +0.010 A ATOM 36 C LIG 1 4.076 -1.335 0.026 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 7.603 -0.894 1.395 0.00 0.00 +0.073 A ATOM 38 N LIG 1 8.424 0.184 1.338 0.00 0.00 -0.235 NA ATOM 39 C LIG 1 9.720 -0.005 1.657 0.00 0.00 +0.130 A ATOM 40 CL LIG 1 10.691 1.405 1.557 0.00 0.00 -0.062 Cl ATOM 41 C LIG 1 10.267 -1.215 2.041 0.00 0.00 +0.040 A ATOM 42 C LIG 1 9.420 -2.313 2.104 0.00 0.00 +0.005 A ATOM 43 C LIG 1 8.073 -2.153 1.780 0.00 0.00 +0.028 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10