REMARK Name = BDB061129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.294 -0.086 0.834 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.677 0.939 1.735 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.691 1.563 2.511 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.648 1.181 2.394 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.014 0.172 1.501 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.044 -0.463 0.720 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.047 1.294 1.811 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.310 2.652 1.281 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.743 3.103 1.641 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.032 3.152 3.092 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.040 4.520 3.601 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.087 2.314 3.865 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.665 1.019 3.134 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 C LIG 1 -2.287 -1.669 -0.843 0.00 0.00 +0.250 C ATOM 15 N LIG 1 -2.347 -0.670 0.100 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -3.251 -0.280 0.363 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -1.276 -2.215 -1.273 0.00 0.00 -0.270 OA BRANCH 14 22 ATOM 18 C LIG 1 -7.219 -2.986 -0.641 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -5.949 -2.664 -1.378 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -4.759 -2.315 -0.711 0.00 0.00 +0.059 A ATOM 21 CL LIG 1 -4.751 -2.289 1.025 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -3.592 -2.045 -1.449 0.00 0.00 +0.057 A ATOM 23 C LIG 1 -3.609 -2.147 -2.852 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -4.786 -2.446 -3.532 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -5.931 -2.738 -2.778 0.00 0.00 +0.148 A ATOM 26 F LIG 1 -7.052 -3.087 -3.432 0.00 0.00 -0.203 F BRANCH 24 27 ATOM 27 N LIG 1 -4.764 -2.660 -4.917 0.00 0.00 -0.356 N ATOM 28 H LIG 1 -4.069 -2.123 -5.427 0.00 0.00 +0.142 HD ATOM 29 H LIG 1 -5.688 -2.633 -5.346 0.00 0.00 +0.142 HD ENDBRANCH 24 27 ENDBRANCH 14 22 ENDBRANCH 1 15 BRANCH 5 30 ATOM 30 C LIG 1 2.386 -0.214 1.385 0.00 0.00 -0.065 C ATOM 31 C LIG 1 3.537 -0.542 1.279 0.00 0.00 -0.078 C BRANCH 31 32 ATOM 32 C LIG 1 4.934 -0.947 1.135 0.00 0.00 +0.194 C BRANCH 32 33 ATOM 33 N LIG 1 5.365 -0.742 -0.226 0.00 0.00 -0.304 N ATOM 34 H LIG 1 4.669 -0.823 -0.955 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 6.692 -0.884 -0.564 0.00 0.00 +0.214 C ATOM 36 O LIG 1 7.576 -1.084 0.261 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 6.934 -0.764 -2.057 0.00 0.00 +0.096 C BRANCH 37 38 ATOM 38 C LIG 1 8.409 -0.846 -2.446 0.00 0.00 +0.011 C BRANCH 38 39 ATOM 39 C LIG 1 9.193 0.414 -2.058 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 10.660 0.329 -2.466 0.00 0.00 +0.156 C BRANCH 40 41 ATOM 41 O LIG 1 11.296 -0.792 -1.867 0.00 0.00 -0.395 OA ATOM 42 H LIG 1 11.067 -0.789 -0.920 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 30 TORSDOF 12