REMARK Name = BDB040413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.015 -0.301 1.043 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.152 1.055 0.746 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.315 1.543 0.135 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 2.356 3.256 -0.139 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 3.389 0.690 -0.219 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.240 -0.674 0.111 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 4.455 -1.873 -0.163 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 2.069 -1.156 0.721 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.621 1.288 -0.902 0.00 0.00 +0.108 C ATOM 10 C LIG 1 5.274 0.434 -1.980 0.00 0.00 +0.227 C ATOM 11 O LIG 1 4.661 0.040 -2.971 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 6.593 0.098 -1.796 0.00 0.00 -0.256 N ATOM 13 H LIG 1 6.997 -0.477 -2.522 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 7.301 0.128 -0.622 0.00 0.00 +0.219 C ATOM 15 O LIG 1 8.382 -0.447 -0.521 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 6.648 0.823 0.547 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.649 1.865 0.080 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.255 -0.826 1.659 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.252 -0.052 0.432 0.00 0.00 +0.260 C ATOM 20 N LIG 1 -1.270 -1.004 0.646 0.00 0.00 -0.308 N ATOM 21 H LIG 1 -1.123 -1.743 -0.026 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -2.321 0.960 1.130 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 -2.386 -0.214 -2.060 0.00 0.00 +0.069 C ATOM 24 C LIG 1 -3.208 -0.317 -0.767 0.00 0.00 +0.216 C ATOM 25 O LIG 1 -4.221 0.696 -0.871 0.00 0.00 -0.470 OA ATOM 26 C LIG 1 -5.282 0.478 -0.032 0.00 0.00 +0.164 A ATOM 27 C LIG 1 -5.508 -0.735 0.624 0.00 0.00 +0.162 A ATOM 28 C LIG 1 -6.590 -0.870 1.491 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -7.466 0.200 1.682 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -7.255 1.404 1.008 0.00 0.00 +0.004 A ATOM 31 O LIG 1 -4.700 -1.831 0.469 0.00 0.00 -0.484 OA ATOM 32 C LIG 1 -6.163 1.543 0.150 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -3.867 -1.699 -0.686 0.00 0.00 +0.286 C ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 4