REMARK Name = BDB049445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.534 2.268 0.791 0.00 0.00 +0.138 C ATOM 2 N LIG 1 -4.744 0.842 0.611 0.00 0.00 -0.271 N ATOM 3 C LIG 1 -3.634 -0.044 0.376 0.00 0.00 +0.081 A ATOM 4 C LIG 1 -3.918 -1.376 0.009 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -2.886 -2.309 -0.216 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -1.546 -1.964 -0.044 0.00 0.00 +0.036 A ATOM 7 N LIG 1 -0.552 -2.945 -0.291 0.00 0.00 -0.299 N ATOM 8 H LIG 1 -0.760 -3.815 0.211 0.00 0.00 +0.154 HD ATOM 9 C LIG 1 0.822 -2.701 -0.318 0.00 0.00 +0.130 A ATOM 10 N LIG 1 1.661 -3.575 0.398 0.00 0.00 -0.199 N ATOM 11 C LIG 1 3.038 -3.360 0.456 0.00 0.00 +0.178 A ATOM 12 N LIG 1 3.623 -2.253 -0.096 0.00 0.00 -0.211 NA ATOM 13 C LIG 1 2.858 -1.413 -0.760 0.00 0.00 +0.127 A ATOM 14 N LIG 1 3.405 -0.210 -1.193 0.00 0.00 -0.307 N ATOM 15 C LIG 1 2.643 0.822 -1.909 0.00 0.00 +0.138 C ATOM 16 C LIG 1 3.371 2.163 -1.708 0.00 0.00 +0.138 C ATOM 17 C LIG 1 4.731 1.754 -1.163 0.00 0.00 +0.058 C ATOM 18 O LIG 1 2.727 3.028 -0.767 0.00 0.00 -0.371 OA ATOM 19 C LIG 1 1.518 3.605 -1.250 0.00 0.00 +0.187 C ATOM 20 C LIG 1 0.688 3.993 -0.065 0.00 0.00 -0.000 C ATOM 21 C LIG 1 -0.473 3.447 0.345 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -1.176 2.257 -0.242 0.00 0.00 +0.256 C ATOM 23 O LIG 1 -1.879 1.590 0.822 0.00 0.00 -0.486 OA ATOM 24 C LIG 1 4.490 0.430 -0.424 0.00 0.00 +0.103 C ATOM 25 C LIG 1 3.546 -4.416 1.178 0.00 0.00 +0.105 A ATOM 26 CL LIG 1 5.157 -4.730 1.599 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 2.437 -5.198 1.534 0.00 0.00 +0.157 A ATOM 28 N LIG 1 1.284 -4.699 1.083 0.00 0.00 -0.170 NA ATOM 29 C LIG 1 1.405 -1.705 -1.005 0.00 0.00 +0.087 A ATOM 30 C LIG 1 -1.264 -0.643 0.318 0.00 0.00 +0.070 A ATOM 31 C LIG 1 -5.340 -1.798 -0.228 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -6.238 -1.117 0.774 0.00 0.00 +0.101 C ATOM 33 C LIG 1 -2.278 0.322 0.471 0.00 0.00 +0.144 A ATOM 34 C LIG 1 -6.057 0.378 0.719 0.00 0.00 +0.220 C ATOM 35 O LIG 1 -7.037 1.113 0.849 0.00 0.00 -0.275 OA ENDROOT BRANCH 24 36 ATOM 36 C LIG 1 4.127 0.618 1.070 0.00 0.00 +0.178 C BRANCH 36 37 ATOM 37 O LIG 1 2.792 1.077 1.268 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 2.692 1.266 2.216 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 24 36 TORSDOF 2