REMARK Name = BDB007381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.577 1.823 -0.220 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.411 0.284 -0.206 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.825 -0.260 0.151 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.344 -1.464 -0.611 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -2.429 -2.559 0.251 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -2.861 -3.804 -0.154 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.237 -3.939 -1.489 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.188 -2.847 -2.372 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -3.788 -5.465 -2.064 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.060 -2.185 1.530 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.066 -2.781 2.346 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.746 -1.594 -1.932 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.735 -0.839 1.593 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.415 -0.244 2.609 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.746 0.976 0.066 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.883 2.117 0.409 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.735 2.151 1.429 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 0.270 -0.306 -1.433 0.00 0.00 -0.004 A ATOM 19 C LIG 1 1.131 -1.405 -1.261 0.00 0.00 +0.145 A ATOM 20 F LIG 1 1.327 -1.889 -0.024 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.779 -1.998 -2.344 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 2.822 -3.346 -2.111 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.579 -1.500 -3.628 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.721 -0.417 -3.823 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.068 0.173 -2.736 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.776 2.485 -0.109 0.00 0.00 -0.308 N ATOM 27 H LIG 1 1.827 2.006 -1.002 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 0.569 2.488 0.564 0.00 0.00 +0.231 C ATOM 29 O LIG 1 0.445 2.931 1.702 0.00 0.00 -0.274 OA BRANCH 26 35 ATOM 30 N LIG 1 5.328 -0.619 1.277 0.00 0.00 -0.297 N ATOM 31 H LIG 1 4.398 -0.810 1.621 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.391 0.358 0.315 0.00 0.00 +0.303 C ATOM 33 N LIG 1 4.351 1.245 0.372 0.00 0.00 -0.282 N ATOM 34 C LIG 1 3.557 1.682 1.518 0.00 0.00 +0.133 C ATOM 35 C LIG 1 3.049 2.814 0.593 0.00 0.00 +0.108 C ATOM 36 C LIG 1 4.314 2.562 -0.257 0.00 0.00 +0.133 C ATOM 37 O LIG 1 6.284 0.438 -0.521 0.00 0.00 -0.253 OA BRANCH 30 39 ATOM 38 C LIG 1 6.336 -2.321 2.704 0.00 0.00 +0.027 C ATOM 39 C LIG 1 6.282 -1.718 1.305 0.00 0.00 +0.068 C ATOM 40 C LIG 1 5.917 -2.782 0.272 0.00 0.00 +0.027 C ENDBRANCH 30 39 ENDBRANCH 26 35 ENDBRANCH 1 28 BRANCH 15 41 ATOM 41 C LIG 1 -4.026 0.905 0.927 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -5.151 1.942 0.634 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -5.684 1.789 -0.802 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -6.313 1.660 1.610 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.688 3.390 0.849 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 15 41 TORSDOF 6