REMARK Name = BDB049691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.690 2.797 -2.720 0.00 0.00 +0.134 A ATOM 2 C LIG 1 -1.215 2.182 -1.560 0.00 0.00 +0.118 A ATOM 3 C LIG 1 0.178 2.049 -1.456 0.00 0.00 +0.140 A ATOM 4 N LIG 1 0.998 2.484 -2.433 0.00 0.00 -0.220 NA ATOM 5 C LIG 1 0.434 3.062 -3.497 0.00 0.00 +0.225 A ATOM 6 N LIG 1 -0.874 3.241 -3.685 0.00 0.00 -0.220 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.087 1.724 -0.494 0.00 0.00 +0.255 A ATOM 8 O LIG 1 -3.347 1.287 -0.827 0.00 0.00 -0.420 OA ATOM 9 C LIG 1 -3.844 0.915 0.394 0.00 0.00 +0.219 A ATOM 10 N LIG 1 -2.991 1.111 1.375 0.00 0.00 -0.112 NA ATOM 11 N LIG 1 -1.851 1.629 0.801 0.00 0.00 -0.107 NA BRANCH 9 12 ATOM 12 C LIG 1 -5.220 0.365 0.437 0.00 0.00 +0.113 C BRANCH 12 13 ATOM 13 C LIG 1 -5.199 -1.154 0.247 0.00 0.00 +0.094 C BRANCH 13 14 ATOM 14 N LIG 1 -6.470 -1.880 0.281 0.00 0.00 -0.298 NA ATOM 15 C LIG 1 -7.128 -1.964 1.592 0.00 0.00 +0.112 C ATOM 16 C LIG 1 -8.180 -0.877 1.867 0.00 0.00 +0.175 C ATOM 17 O LIG 1 -9.129 -0.783 0.800 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 -8.470 -0.493 -0.435 0.00 0.00 +0.175 C ATOM 19 C LIG 1 -7.428 -1.568 -0.787 0.00 0.00 +0.112 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 2 7 BRANCH 1 20 ATOM 20 N LIG 1 -3.051 3.059 -2.943 0.00 0.00 -0.342 N ATOM 21 H LIG 1 -3.591 2.202 -2.853 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 -3.398 3.720 -2.253 0.00 0.00 +0.144 HD ENDBRANCH 1 20 BRANCH 3 23 ATOM 23 N LIG 1 0.737 1.386 -0.331 0.00 0.00 -0.299 N ATOM 24 H LIG 1 0.232 1.629 0.523 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 2.059 0.976 -0.067 0.00 0.00 +0.034 A ATOM 26 C LIG 1 2.430 0.708 1.258 0.00 0.00 +0.047 A ATOM 27 C LIG 1 3.718 0.256 1.571 0.00 0.00 +0.084 A ATOM 28 CL LIG 1 4.089 -0.034 3.237 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 4.669 0.038 0.565 0.00 0.00 +0.139 A ATOM 30 C LIG 1 4.296 0.274 -0.758 0.00 0.00 +0.049 A ATOM 31 C LIG 1 3.004 0.726 -1.066 0.00 0.00 +0.027 A BRANCH 29 32 ATOM 32 O LIG 1 5.904 -0.398 0.964 0.00 0.00 -0.486 OA BRANCH 32 33 ATOM 33 C LIG 1 6.873 -0.676 -0.045 0.00 0.00 +0.264 C BRANCH 33 34 ATOM 34 C LIG 1 8.143 -1.193 0.593 0.00 0.00 -0.010 A ATOM 35 C LIG 1 8.096 -2.102 1.662 0.00 0.00 +0.007 A ATOM 36 C LIG 1 9.273 -2.603 2.221 0.00 0.00 +0.000 A ATOM 37 C LIG 1 10.509 -2.212 1.712 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.570 -1.321 0.643 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.394 -0.817 0.083 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 23 25 ENDBRANCH 3 23 TORSDOF 10