REMARK Name = BDB064354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.386 -1.562 -1.481 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.661 -1.197 -0.498 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.147 -0.965 0.792 0.00 0.00 +0.059 C ATOM 4 C LIG 1 -1.550 -0.454 0.283 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -1.727 0.981 0.767 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -2.525 0.980 1.916 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -2.760 2.139 2.631 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.225 3.331 2.143 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -1.453 3.351 0.975 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -2.506 4.801 2.995 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -2.936 -0.319 2.302 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -3.886 -0.318 2.662 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -1.192 2.167 0.282 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.758 -1.077 1.046 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.518 -0.623 -1.279 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.132 -2.179 1.720 0.00 0.00 -0.040 A ATOM 17 C LIG 1 -0.226 -3.500 1.252 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.207 -4.571 2.148 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.321 -6.185 1.553 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.102 -4.348 3.519 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.022 -3.043 4.000 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.040 -1.969 3.108 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 2 23 ATOM 23 C LIG 1 1.488 0.077 -0.831 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.561 0.226 0.032 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.728 -0.502 0.723 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.203 0.850 -1.741 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.479 1.294 0.120 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.468 1.196 1.123 0.00 0.00 +0.142 A ATOM 29 C LIG 1 5.405 2.221 1.282 0.00 0.00 +0.062 A ATOM 30 C LIG 1 5.362 3.346 0.449 0.00 0.00 +0.062 A ATOM 31 C LIG 1 4.381 3.442 -0.543 0.00 0.00 +0.017 A ATOM 32 C LIG 1 3.442 2.418 -0.706 0.00 0.00 +0.028 A BRANCH 28 33 ATOM 33 O LIG 1 4.416 0.051 1.886 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 5.380 -0.083 2.926 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 C LIG 1 6.377 4.407 0.659 0.00 0.00 +0.337 C ATOM 36 O LIG 1 7.255 4.393 1.503 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 6.246 5.433 -0.196 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 6.970 6.046 0.056 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 24 27 ENDBRANCH 2 23 BRANCH 1 40 ATOM 39 C LIG 1 0.095 -3.162 -3.252 0.00 0.00 +0.020 C ATOM 40 C LIG 1 0.117 -1.690 -2.852 0.00 0.00 +0.082 C ENDBRANCH 1 40 BRANCH 15 41 ATOM 41 C LIG 1 -2.796 -1.170 -1.981 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -3.798 -0.140 -2.593 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -4.467 0.759 -1.547 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.909 -0.935 -3.311 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.107 0.754 -3.640 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 15 41 TORSDOF 9