REMARK Name = BDB005679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.732 1.508 0.299 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.550 0.338 -0.421 0.00 0.00 -0.310 N ATOM 3 C LIG 1 1.602 -0.513 -0.117 0.00 0.00 +0.096 A ATOM 4 C LIG 1 2.264 0.146 0.918 0.00 0.00 +0.095 A ATOM 5 C LIG 1 3.346 -0.446 1.565 0.00 0.00 +0.063 A ATOM 6 C LIG 1 3.700 -1.701 1.109 0.00 0.00 +0.130 A ATOM 7 N LIG 1 3.086 -2.346 0.087 0.00 0.00 -0.240 NA ATOM 8 C LIG 1 2.045 -1.764 -0.564 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.716 1.373 1.156 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.785 3.294 1.760 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.303 3.401 1.388 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -0.058 2.609 0.144 0.00 0.00 -0.291 N ATOM 13 C LIG 1 0.137 3.427 -1.090 0.00 0.00 +0.099 C ATOM 14 C LIG 1 1.611 3.707 -1.408 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -0.679 4.734 -1.004 0.00 0.00 +0.182 C ATOM 16 O LIG 1 -0.387 5.569 0.118 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 0.142 4.869 1.248 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 4.822 -2.404 1.752 0.00 0.00 +0.268 A ATOM 19 O LIG 1 5.115 -3.635 1.264 0.00 0.00 -0.386 OA ATOM 20 C LIG 1 6.165 -4.045 2.022 0.00 0.00 +0.436 A ATOM 21 O LIG 1 6.750 -5.109 1.923 0.00 0.00 -0.221 OA ATOM 22 N LIG 1 6.420 -3.032 2.905 0.00 0.00 -0.208 N ATOM 23 H LIG 1 7.149 -3.038 3.606 0.00 0.00 +0.195 HD ATOM 24 N LIG 1 5.566 -1.990 2.734 0.00 0.00 -0.128 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 1.518 -2.505 -1.697 0.00 0.00 +0.022 A ATOM 26 C LIG 1 0.885 -3.743 -1.532 0.00 0.00 +0.033 A ATOM 27 C LIG 1 0.387 -4.420 -2.641 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 -0.413 -5.926 -2.458 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 0.542 -3.843 -3.892 0.00 0.00 +0.130 A ATOM 30 N LIG 1 1.160 -2.656 -4.101 0.00 0.00 -0.261 NA ATOM 31 C LIG 1 1.649 -2.030 -3.003 0.00 0.00 +0.120 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 -0.624 0.030 -1.220 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -1.918 -0.180 -0.409 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.805 -1.360 0.576 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -3.109 -2.137 0.768 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -4.362 -1.259 0.718 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -4.459 -0.355 1.951 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -4.434 -0.443 -0.586 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.111 -0.366 -1.353 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5