REMARK Name = BDB022840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.231 -1.308 2.851 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.524 -1.006 1.368 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -1.217 -2.188 0.649 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -2.706 -2.109 1.036 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.943 -0.634 1.423 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -1.597 0.091 1.230 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -4.041 -0.005 0.706 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.168 0.082 -0.659 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -5.344 0.764 -0.942 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -5.651 0.962 -2.297 0.00 0.00 +0.130 A ATOM 11 N LIG 1 -4.810 0.487 -3.233 0.00 0.00 -0.202 NA ATOM 12 C LIG 1 -3.705 -0.151 -2.812 0.00 0.00 +0.226 A ATOM 13 CL LIG 1 -2.671 -0.730 -4.047 0.00 0.00 -0.041 Cl ATOM 14 C LIG 1 -5.937 1.095 0.307 0.00 0.00 +0.032 A ATOM 15 N LIG 1 -3.300 -0.409 -1.558 0.00 0.00 -0.199 NA ATOM 16 C LIG 1 -5.117 0.608 1.303 0.00 0.00 +0.089 A BRANCH 10 17 ATOM 17 N LIG 1 -6.790 1.618 -2.736 0.00 0.00 -0.342 N ATOM 18 H LIG 1 -7.585 1.585 -2.113 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -6.973 1.433 -3.716 0.00 0.00 +0.144 HD ENDBRANCH 10 17 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 O LIG 1 -0.651 -3.445 0.990 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -1.205 -3.789 1.721 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 O LIG 1 -2.950 -2.973 2.160 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -3.917 -3.041 2.262 0.00 0.00 +0.210 HD ENDBRANCH 4 22 BRANCH 2 24 ATOM 24 C LIG 1 0.789 -0.639 0.631 0.00 0.00 +0.014 C BRANCH 24 25 ATOM 25 C LIG 1 1.497 0.616 1.157 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 2.706 0.959 0.320 0.00 0.00 -0.045 A ATOM 27 C LIG 1 3.967 0.434 0.647 0.00 0.00 +0.032 A ATOM 28 C LIG 1 5.102 0.712 -0.106 0.00 0.00 +0.073 A ATOM 29 C LIG 1 4.963 1.546 -1.234 0.00 0.00 +0.002 A ATOM 30 C LIG 1 6.107 1.824 -1.990 0.00 0.00 +0.028 A ATOM 31 C LIG 1 7.328 1.277 -1.608 0.00 0.00 +0.058 A ATOM 32 C LIG 1 7.375 0.457 -0.482 0.00 0.00 +0.131 A ATOM 33 BR LIG 1 8.867 1.657 -2.645 0.00 0.00 -0.047 Br ATOM 34 C LIG 1 3.707 2.072 -1.577 0.00 0.00 +0.010 A ATOM 35 N LIG 1 6.284 0.183 0.261 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 2.584 1.777 -0.805 0.00 0.00 +0.004 A BRANCH 32 37 ATOM 37 N LIG 1 8.563 -0.102 -0.011 0.00 0.00 -0.342 N ATOM 38 H LIG 1 8.325 -0.711 0.768 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 9.068 -0.583 -0.746 0.00 0.00 +0.144 HD ENDBRANCH 32 37 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8