REMARK Name = BDB040795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.625 -1.795 1.337 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -2.882 -0.905 1.377 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -3.065 -1.222 -0.017 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -2.272 -2.418 0.084 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.235 -1.042 -0.781 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.464 -1.798 -1.935 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -5.620 -1.604 -2.693 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -5.793 -2.346 -3.797 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -6.581 -0.657 -2.338 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -6.337 0.102 -1.195 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -7.216 1.041 -0.819 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.185 -0.077 -0.428 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -7.838 -0.449 -3.153 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -8.656 -1.730 -3.302 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -8.732 -2.592 -2.428 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -9.394 -1.852 -4.456 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -9.950 -2.692 -4.534 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -9.564 -0.927 -5.454 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -10.354 -1.123 -6.374 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -8.793 0.362 -5.314 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -7.511 0.150 -4.526 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 0.297 -0.394 2.070 0.00 0.00 +0.401 C ATOM 23 N LIG 1 -0.360 -1.069 1.088 0.00 0.00 -0.275 N ATOM 24 H LIG 1 -0.027 -0.895 0.149 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 -0.023 -0.374 3.248 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 1.357 0.261 1.536 0.00 0.00 -0.444 OA BRANCH 26 31 ATOM 27 N LIG 1 6.343 1.732 2.822 0.00 0.00 -0.243 N ATOM 28 C LIG 1 5.452 0.746 3.261 0.00 0.00 +0.310 C ATOM 29 N LIG 1 4.109 1.110 3.195 0.00 0.00 -0.278 N ATOM 30 C LIG 1 3.025 0.152 3.460 0.00 0.00 +0.155 C ATOM 31 C LIG 1 2.156 0.984 2.502 0.00 0.00 +0.213 C ATOM 32 C LIG 1 3.465 1.581 1.961 0.00 0.00 +0.155 C ATOM 33 O LIG 1 5.770 -0.356 3.708 0.00 0.00 -0.252 OA ATOM 34 C LIG 1 6.062 3.139 3.066 0.00 0.00 +0.141 C BRANCH 27 39 ATOM 35 C LIG 1 11.305 0.083 0.533 0.00 0.00 +0.045 C ATOM 36 C LIG 1 10.016 0.570 1.110 0.00 0.00 -0.032 A ATOM 37 C LIG 1 8.962 -0.297 1.343 0.00 0.00 +0.116 A ATOM 38 N LIG 1 7.781 0.072 1.886 0.00 0.00 -0.240 NA ATOM 39 C LIG 1 7.606 1.355 2.270 0.00 0.00 +0.128 A ATOM 40 C LIG 1 8.620 2.292 2.062 0.00 0.00 +0.044 A ATOM 41 C LIG 1 9.832 1.895 1.489 0.00 0.00 +0.008 A ENDBRANCH 27 39 ENDBRANCH 26 31 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6