REMARK Name = BDB005296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.129 0.983 -0.309 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.319 -0.096 -0.678 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.046 0.379 -0.620 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.335 -0.100 -0.803 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.088 1.185 -0.577 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.200 2.265 -0.250 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.458 3.433 -0.004 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.121 1.692 -0.299 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.403 2.086 -0.133 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.474 1.308 -0.719 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.162 2.410 -0.356 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.540 2.521 -0.484 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.173 3.756 -0.043 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.335 1.492 -0.992 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.557 1.557 -1.096 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.582 0.273 -1.418 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.464 -1.040 -2.101 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.249 0.213 -1.286 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.690 -1.205 0.178 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.792 -0.964 1.560 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.098 -2.000 2.446 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.303 -3.288 1.960 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.676 -4.565 3.050 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.204 -3.550 0.596 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.896 -2.515 -0.291 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.246 0.413 0.911 0.00 0.00 +0.230 A ATOM 27 C LIG 1 3.575 0.961 -0.164 0.00 0.00 +0.097 A ATOM 28 C LIG 1 4.393 1.568 -1.090 0.00 0.00 +0.131 A ATOM 29 N LIG 1 5.741 1.575 -1.016 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 6.281 0.994 0.057 0.00 0.00 +0.216 A ATOM 31 N LIG 1 5.592 0.390 1.026 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.655 0.979 0.146 0.00 0.00 -0.327 N ATOM 33 H LIG 1 8.069 1.098 -0.768 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 7.971 0.207 0.713 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.239 -0.498 3.075 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.486 -0.166 1.913 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.683 -1.438 -1.120 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.058 -2.371 0.028 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.729 -1.463 -2.236 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6