REMARK Name = BDB005791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.378 -0.518 -0.580 0.00 0.00 +0.199 A ATOM 2 N LIG 1 0.293 0.021 0.090 0.00 0.00 -0.310 N ATOM 3 C LIG 1 0.460 1.395 0.131 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.574 1.611 -0.675 0.00 0.00 +0.095 A ATOM 5 C LIG 1 2.017 2.904 -0.952 0.00 0.00 +0.061 A ATOM 6 C LIG 1 1.282 3.927 -0.380 0.00 0.00 +0.112 A ATOM 7 N LIG 1 0.207 3.725 0.420 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.222 2.470 0.709 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.111 0.432 -1.109 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.635 5.350 -0.607 0.00 0.00 +0.201 A ATOM 11 N LIG 1 2.763 5.706 -1.245 0.00 0.00 -0.270 N ATOM 12 H LIG 1 3.508 5.149 -1.621 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 2.787 7.048 -1.271 0.00 0.00 +0.440 A ATOM 14 O LIG 1 3.674 7.730 -1.759 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 1.657 7.518 -0.657 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.927 6.366 -0.230 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.353 2.375 1.614 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.628 2.822 1.240 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -3.692 2.704 2.128 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -5.266 3.214 1.677 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -3.453 2.152 3.377 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -2.236 1.724 3.788 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.217 1.869 2.907 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.221 -2.278 -1.950 0.00 0.00 +0.132 C ATOM 25 N LIG 1 1.560 -1.861 -0.710 0.00 0.00 -0.300 N BRANCH 25 26 ATOM 26 C LIG 1 1.978 -2.603 0.495 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 3.476 -2.640 0.721 0.00 0.00 -0.030 A ATOM 28 C LIG 1 4.173 -1.491 1.124 0.00 0.00 +0.005 A ATOM 29 C LIG 1 5.551 -1.534 1.338 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.250 -2.725 1.154 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.572 -3.874 0.754 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.193 -3.833 0.539 0.00 0.00 +0.005 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 -0.881 -0.724 0.520 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -2.101 -0.547 -0.409 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -3.386 -1.068 0.267 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -3.725 -2.494 -0.154 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -3.955 -2.613 -1.672 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -5.443 -2.536 -2.019 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.170 -1.559 -2.471 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.857 -1.208 -1.782 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7