REMARK Name = BDB035039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.145 -1.355 1.800 0.00 0.00 +0.264 C ATOM 2 N LIG 1 -1.312 -0.806 1.290 0.00 0.00 -0.282 N ATOM 3 O LIG 1 -0.106 -2.429 2.388 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 12 ATOM 4 C LIG 1 5.038 2.735 -1.513 0.00 0.00 +0.047 C ATOM 5 C LIG 1 4.306 1.913 -0.491 0.00 0.00 -0.009 A ATOM 6 C LIG 1 4.826 1.717 0.797 0.00 0.00 +0.120 A ATOM 7 N LIG 1 4.218 1.020 1.772 0.00 0.00 -0.231 NA ATOM 8 C LIG 1 3.028 0.470 1.444 0.00 0.00 +0.091 A ATOM 9 C LIG 1 2.449 0.609 0.188 0.00 0.00 +0.066 A ATOM 10 N LIG 1 1.261 -0.075 0.220 0.00 0.00 -0.349 N ATOM 11 H LIG 1 0.615 -0.197 -0.554 0.00 0.00 +0.166 HD ATOM 12 C LIG 1 1.038 -0.594 1.480 0.00 0.00 +0.105 A ATOM 13 C LIG 1 2.159 -0.314 2.238 0.00 0.00 +0.060 A ATOM 14 C LIG 1 3.074 1.334 -0.822 0.00 0.00 +0.034 A BRANCH 6 15 ATOM 15 N LIG 1 6.052 2.284 1.163 0.00 0.00 -0.343 N ATOM 16 H LIG 1 6.787 1.991 0.532 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 6.235 1.970 2.114 0.00 0.00 +0.144 HD ENDBRANCH 6 15 ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -2.349 -1.692 0.738 0.00 0.00 +0.127 C ATOM 19 C LIG 1 -1.796 -2.534 -0.410 0.00 0.00 +0.083 A ATOM 20 C LIG 1 -2.121 -3.888 -0.534 0.00 0.00 +0.064 A ATOM 21 N LIG 1 -1.675 -4.641 -1.573 0.00 0.00 -0.257 NA ATOM 22 C LIG 1 -0.877 -4.013 -2.462 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -0.541 -2.679 -2.339 0.00 0.00 +0.131 A ATOM 24 C LIG 1 -3.011 -4.569 0.464 0.00 0.00 +0.057 C ATOM 25 C LIG 1 -2.853 -3.964 1.852 0.00 0.00 +0.008 C ATOM 26 N LIG 1 -0.988 -1.908 -1.324 0.00 0.00 -0.255 NA ATOM 27 C LIG 1 -3.133 -2.465 1.820 0.00 0.00 +0.029 C ENDBRANCH 2 18 BRANCH 2 28 ATOM 28 C LIG 1 -1.708 0.542 1.706 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 C LIG 1 -1.752 1.547 0.573 0.00 0.00 +0.059 A ATOM 30 N LIG 1 -2.782 1.456 -0.307 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 -2.811 2.333 -1.337 0.00 0.00 +0.123 A ATOM 32 C LIG 1 -1.864 3.325 -1.538 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -0.817 3.412 -0.618 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -0.763 2.520 0.452 0.00 0.00 +0.025 A BRANCH 32 35 ATOM 35 C LIG 1 -1.979 4.231 -2.723 0.00 0.00 +0.419 C ATOM 36 F LIG 1 -1.128 5.293 -2.678 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.712 3.589 -3.893 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.227 4.759 -2.863 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 6