REMARK Name = BDB042418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.140 0.822 0.258 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.492 -0.403 0.533 0.00 0.00 +0.090 A ATOM 3 C LIG 1 -1.083 -0.435 0.649 0.00 0.00 +0.154 A ATOM 4 F LIG 1 -0.509 -1.622 0.921 0.00 0.00 -0.203 F ATOM 5 C LIG 1 -0.278 0.702 0.497 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.930 1.904 0.203 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.325 1.957 0.085 0.00 0.00 +0.026 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -8.278 2.179 -0.491 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -7.455 0.981 -0.352 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -6.831 0.932 0.993 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -5.449 0.237 1.017 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -4.519 1.003 0.180 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -5.053 1.502 -1.101 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -6.437 0.888 -1.423 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 C LIG 1 1.187 0.646 0.624 0.00 0.00 -0.015 A ATOM 16 C LIG 1 1.877 1.526 1.471 0.00 0.00 +0.010 A ATOM 17 C LIG 1 3.272 1.476 1.585 0.00 0.00 +0.024 A ATOM 18 C LIG 1 4.018 0.545 0.854 0.00 0.00 +0.033 A ATOM 19 C LIG 1 3.343 -0.334 0.009 0.00 0.00 +0.024 A ATOM 20 C LIG 1 1.946 -0.283 -0.103 0.00 0.00 +0.010 A BRANCH 18 21 ATOM 21 N LIG 1 5.417 0.563 1.026 0.00 0.00 -0.285 N ATOM 22 H LIG 1 5.768 1.251 1.680 0.00 0.00 +0.155 HD ATOM 23 C LIG 1 6.356 -0.256 0.417 0.00 0.00 +0.220 C ATOM 24 O LIG 1 6.123 -1.152 -0.386 0.00 0.00 -0.275 OA BRANCH 23 25 ATOM 25 C LIG 1 7.786 0.085 0.852 0.00 0.00 +0.080 C ATOM 26 C LIG 1 8.790 -0.982 0.388 0.00 0.00 +0.041 C ATOM 27 C LIG 1 9.341 -0.628 -0.986 0.00 0.00 +0.160 C ATOM 28 O LIG 1 10.043 0.616 -0.999 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 9.656 1.550 0.005 0.00 0.00 +0.160 C ATOM 30 C LIG 1 8.173 1.478 0.331 0.00 0.00 +0.041 C ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 5 15 BRANCH 2 31 ATOM 31 N LIG 1 -3.182 -1.655 0.565 0.00 0.00 -0.294 N ATOM 32 H LIG 1 -2.583 -2.343 1.028 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.623 -2.305 -0.637 0.00 0.00 +0.149 A ATOM 34 C LIG 1 -4.240 -3.551 -0.491 0.00 0.00 +0.103 A ATOM 35 C LIG 1 -4.542 -4.164 -1.700 0.00 0.00 +0.155 A ATOM 36 CL LIG 1 -5.229 -5.746 -1.747 0.00 0.00 -0.060 Cl ATOM 37 N LIG 1 -4.381 -3.621 -2.919 0.00 0.00 -0.222 NA ATOM 38 C LIG 1 -3.842 -2.402 -2.916 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -3.453 -1.712 -1.837 0.00 0.00 -0.219 NA BRANCH 34 40 ATOM 40 N LIG 1 -4.322 -4.194 0.769 0.00 0.00 -0.353 N ATOM 41 H LIG 1 -5.015 -4.941 0.777 0.00 0.00 +0.143 HD ATOM 42 H LIG 1 -4.470 -3.522 1.521 0.00 0.00 +0.143 HD ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 2 31 TORSDOF 7