REMARK Name = BDB037744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.309 -2.561 0.997 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.725 -1.653 0.735 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.806 -0.386 1.302 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.018 0.169 0.806 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.608 -0.675 -0.053 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.274 0.105 2.244 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.602 -0.523 1.751 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.831 -1.777 -0.075 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.460 -2.062 1.652 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.370 -2.803 2.035 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.242 -2.843 -0.981 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -3.445 -3.610 -0.430 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -3.788 -4.786 -1.339 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -3.292 -4.618 -2.669 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -3.472 -3.289 -3.147 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -2.520 -2.350 -2.416 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 6 17 ATOM 17 C LIG 1 0.326 1.649 2.436 0.00 0.00 -0.001 C ATOM 18 C LIG 1 -0.604 2.086 3.589 0.00 0.00 +0.004 C ATOM 19 C LIG 1 0.258 2.147 4.853 0.00 0.00 +0.000 C ATOM 20 C LIG 1 1.698 1.965 4.397 0.00 0.00 +0.000 C ATOM 21 C LIG 1 1.657 2.251 2.907 0.00 0.00 +0.004 C ENDBRANCH 6 17 BRANCH 4 22 ATOM 22 C LIG 1 -2.656 1.463 1.088 0.00 0.00 +0.268 C ATOM 23 N LIG 1 -2.525 2.473 0.118 0.00 0.00 -0.284 N ATOM 24 C LIG 1 -1.970 2.201 -1.205 0.00 0.00 +0.133 C ATOM 25 O LIG 1 -3.278 1.641 2.133 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.379 3.667 0.292 0.00 0.00 +0.176 C ATOM 27 C LIG 1 -2.612 4.965 0.028 0.00 0.00 +0.044 C BRANCH 26 28 ATOM 28 C LIG 1 -4.598 3.603 -0.549 0.00 0.00 +0.085 C ATOM 29 N LIG 1 -5.534 3.565 -1.236 0.00 0.00 -0.195 NA ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 4 22 BRANCH 7 30 ATOM 30 N LIG 1 2.020 -0.035 0.428 0.00 0.00 -0.299 N ATOM 31 H LIG 1 1.355 -0.132 -0.326 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.342 0.213 0.135 0.00 0.00 +0.245 C ATOM 33 O LIG 1 4.223 0.296 0.980 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 3.668 0.433 -1.300 0.00 0.00 +0.037 A ATOM 35 C LIG 1 4.707 1.319 -1.614 0.00 0.00 +0.025 A ATOM 36 C LIG 1 5.059 1.565 -2.951 0.00 0.00 +0.056 A ATOM 37 C LIG 1 4.368 0.887 -3.968 0.00 0.00 +0.012 A ATOM 38 C LIG 1 3.344 -0.010 -3.657 0.00 0.00 +0.001 A ATOM 39 C LIG 1 2.995 -0.242 -2.326 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 6.191 2.508 -3.282 0.00 0.00 +0.417 C ATOM 41 F LIG 1 6.086 3.048 -4.529 0.00 0.00 -0.166 F ATOM 42 F LIG 1 6.267 3.565 -2.427 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.405 1.897 -3.239 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 7 30 BRANCH 1 45 ATOM 44 C LIG 1 1.086 -4.431 -0.430 0.00 0.00 +0.025 C ATOM 45 C LIG 1 0.272 -4.005 0.785 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 9