REMARK Name = BDB021028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.947 5.767 -2.812 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -4.499 4.641 -2.026 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -4.530 4.786 -1.030 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.414 3.919 -2.456 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.059 2.847 -1.652 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.760 2.234 -1.938 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.612 0.892 -1.311 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.605 0.295 -0.573 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.155 -0.923 -0.132 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.908 -1.108 -0.519 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.885 0.924 -0.336 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.566 -0.009 -1.268 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -3.748 2.440 -0.424 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -2.812 4.202 -3.488 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.739 0.155 -1.889 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.944 0.058 -1.132 0.00 0.00 +0.010 A ATOM 17 C LIG 1 3.180 0.241 -1.780 0.00 0.00 +0.072 A ATOM 18 N LIG 1 4.356 0.176 -1.138 0.00 0.00 -0.246 NA ATOM 19 C LIG 1 4.384 -0.100 0.192 0.00 0.00 +0.083 A ATOM 20 C LIG 1 3.231 -0.277 0.943 0.00 0.00 +0.044 A ATOM 21 C LIG 1 3.198 0.500 -3.142 0.00 0.00 +0.028 A ATOM 22 C LIG 1 2.026 0.578 -3.893 0.00 0.00 +0.003 A ATOM 23 C LIG 1 2.009 -0.202 0.255 0.00 0.00 +0.022 A ATOM 24 C LIG 1 0.799 0.402 -3.268 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.732 -0.164 0.723 0.00 0.00 +0.038 A ATOM 26 C LIG 1 6.249 -1.147 1.541 0.00 0.00 +0.118 A ATOM 27 N LIG 1 7.559 -0.823 1.747 0.00 0.00 -0.274 N ATOM 28 C LIG 1 8.513 -1.541 2.556 0.00 0.00 +0.172 C ATOM 29 N LIG 1 7.950 0.283 1.088 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 6.843 0.665 0.444 0.00 0.00 +0.144 A ENDBRANCH 19 25 BRANCH 20 31 ATOM 31 C LIG 1 3.227 -0.534 2.418 0.00 0.00 +0.374 C ATOM 32 F LIG 1 4.065 0.273 3.125 0.00 0.00 -0.204 F ATOM 33 F LIG 1 3.562 -1.814 2.742 0.00 0.00 -0.204 F ENDBRANCH 20 31 ENDBRANCH 12 15 BRANCH 9 34 ATOM 34 C LIG 1 -2.966 -1.887 0.686 0.00 0.00 +0.056 C ATOM 35 C LIG 1 -2.672 -3.342 0.277 0.00 0.00 +0.017 C ATOM 36 C LIG 1 -3.452 -4.337 1.133 0.00 0.00 +0.076 C ATOM 37 C LIG 1 -3.206 -4.109 2.615 0.00 0.00 +0.249 C ATOM 38 F LIG 1 -1.924 -4.436 2.916 0.00 0.00 -0.206 F ATOM 39 F LIG 1 -3.997 -4.942 3.337 0.00 0.00 -0.206 F ATOM 40 C LIG 1 -3.469 -2.675 3.041 0.00 0.00 +0.076 C ATOM 41 C LIG 1 -2.688 -1.681 2.184 0.00 0.00 +0.017 C ENDBRANCH 9 34 TORSDOF 4