REMARK Name = BDB012185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.829 2.343 1.477 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -1.535 2.039 0.522 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -1.076 1.330 -0.569 0.00 0.00 -0.312 N ATOM 4 H LIG 1 -1.679 1.252 -1.378 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.317 0.933 -0.693 0.00 0.00 +0.073 C ATOM 6 C LIG 1 1.166 2.091 -1.232 0.00 0.00 +0.023 C ATOM 7 C LIG 1 2.624 1.680 -1.429 0.00 0.00 +0.015 C ATOM 8 C LIG 1 2.745 0.442 -2.328 0.00 0.00 +0.077 C ATOM 9 C LIG 1 1.895 -0.717 -1.788 0.00 0.00 +0.015 C ATOM 10 C LIG 1 0.438 -0.301 -1.594 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 4.167 0.033 -2.496 0.00 0.00 +0.221 A ATOM 12 O LIG 1 4.867 -0.330 -1.377 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 6.097 -0.634 -1.904 0.00 0.00 +0.248 A ATOM 14 N LIG 1 6.137 -0.474 -3.212 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 4.884 -0.041 -3.596 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 7.135 -1.072 -0.980 0.00 0.00 +0.040 A ATOM 17 C LIG 1 6.901 -1.182 0.399 0.00 0.00 +0.033 A ATOM 18 C LIG 1 7.920 -1.606 1.253 0.00 0.00 +0.042 A ATOM 19 CL LIG 1 7.616 -1.735 2.942 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 9.180 -1.926 0.753 0.00 0.00 +0.020 A ATOM 21 C LIG 1 9.426 -1.821 -0.614 0.00 0.00 +0.002 A ATOM 22 C LIG 1 8.409 -1.397 -1.474 0.00 0.00 +0.013 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 23 ATOM 23 C LIG 1 -2.993 2.440 0.399 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 -3.611 2.876 1.730 0.00 0.00 +0.017 C BRANCH 24 25 ATOM 25 C LIG 1 -3.783 1.726 2.726 0.00 0.00 +0.075 C BRANCH 25 26 ATOM 26 C LIG 1 -4.869 0.772 2.289 0.00 0.00 +0.110 A ATOM 27 N LIG 1 -6.154 1.170 2.543 0.00 0.00 -0.310 N ATOM 28 H LIG 1 -6.345 2.038 3.023 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 -7.254 0.431 2.191 0.00 0.00 +0.259 A ATOM 30 O LIG 1 -8.395 0.809 2.428 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 -6.971 -0.841 1.506 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -5.630 -1.165 1.282 0.00 0.00 +0.078 A ATOM 33 C LIG 1 -5.334 -2.367 0.636 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -6.359 -3.224 0.223 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -7.694 -2.885 0.453 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.006 -1.689 1.097 0.00 0.00 +0.015 A ATOM 37 N LIG 1 -4.573 -0.329 1.679 0.00 0.00 -0.234 NA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 7