REMARK Name = BDB036666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.956 4.821 3.204 0.00 0.00 +0.081 S ATOM 2 O LIG 1 1.916 5.421 2.302 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 0.151 5.674 4.057 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.162 3.731 2.345 0.00 0.00 +0.191 A ATOM 5 C LIG 1 -1.066 2.983 3.116 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -1.931 2.074 2.497 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -1.950 1.915 1.103 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -1.059 2.707 0.351 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -0.166 3.613 0.949 0.00 0.00 +0.151 A BRANCH 7 10 ATOM 10 C LIG 1 -2.861 0.951 0.451 0.00 0.00 +0.160 A ATOM 11 N LIG 1 -2.759 0.786 -0.878 0.00 0.00 -0.234 NA ATOM 12 C LIG 1 -3.602 -0.114 -1.442 0.00 0.00 +0.137 A ATOM 13 C LIG 1 -4.542 -0.881 -0.767 0.00 0.00 +0.067 A ATOM 14 C LIG 1 -4.555 -0.588 0.591 0.00 0.00 +0.137 A ATOM 15 N LIG 1 -3.740 0.292 1.223 0.00 0.00 -0.234 NA BRANCH 13 16 ATOM 16 N LIG 1 -5.419 -1.797 -1.359 0.00 0.00 -0.325 N ATOM 17 C LIG 1 -5.400 -1.920 -2.835 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -6.565 -2.800 -3.347 0.00 0.00 +0.103 C ATOM 19 N LIG 1 -6.684 -4.127 -2.710 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 -5.619 -5.033 -3.134 0.00 0.00 +0.105 C ATOM 21 C LIG 1 -6.703 -3.948 -1.245 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -5.548 -3.099 -0.659 0.00 0.00 +0.120 C ENDBRANCH 13 16 ENDBRANCH 7 10 BRANCH 5 23 ATOM 23 O LIG 1 -1.026 3.083 4.484 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 -2.308 3.293 5.079 0.00 0.00 +0.277 C ENDBRANCH 5 23 BRANCH 9 25 ATOM 25 O LIG 1 0.701 4.384 0.231 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 0.690 4.288 -1.188 0.00 0.00 +0.277 C ENDBRANCH 9 25 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 1.817 3.792 4.228 0.00 0.00 -0.196 N ATOM 28 H LIG 1 1.351 3.749 5.135 0.00 0.00 +0.175 HD BRANCH 27 34 ATOM 29 C LIG 1 4.149 2.046 0.494 0.00 0.00 +0.142 A ATOM 30 C LIG 1 4.226 0.634 0.617 0.00 0.00 +0.078 A ATOM 31 C LIG 1 3.720 0.007 1.766 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.133 0.827 2.727 0.00 0.00 +0.171 A ATOM 33 C LIG 1 2.995 2.199 2.620 0.00 0.00 +0.068 A ATOM 34 C LIG 1 2.296 2.555 3.805 0.00 0.00 +0.188 A ATOM 35 N LIG 1 2.110 1.496 4.600 0.00 0.00 -0.061 NA ATOM 36 O LIG 1 2.614 0.410 3.910 0.00 0.00 -0.353 OA ATOM 37 C LIG 1 3.536 2.831 1.485 0.00 0.00 +0.062 A BRANCH 29 39 ATOM 38 C LIG 1 4.797 3.975 -0.762 0.00 0.00 +0.277 C ATOM 39 O LIG 1 4.713 2.557 -0.656 0.00 0.00 -0.493 OA ENDBRANCH 29 39 BRANCH 30 40 ATOM 40 N LIG 1 4.795 -0.097 -0.457 0.00 0.00 -0.297 N ATOM 41 H LIG 1 5.405 0.504 -1.015 0.00 0.00 +0.154 HD BRANCH 40 42 ATOM 42 C LIG 1 4.623 -1.387 -0.822 0.00 0.00 +0.119 A ATOM 43 N LIG 1 3.526 -2.141 -0.497 0.00 0.00 -0.264 N ATOM 44 H LIG 1 2.714 -1.852 0.034 0.00 0.00 +0.190 HD ATOM 45 N LIG 1 3.554 -3.391 -0.995 0.00 0.00 -0.177 NA ATOM 46 C LIG 1 4.691 -3.416 -1.693 0.00 0.00 +0.068 A ATOM 47 C LIG 1 5.386 -2.191 -1.636 0.00 0.00 +0.068 A BRANCH 46 48 ATOM 48 C LIG 1 5.135 -4.686 -2.472 0.00 0.00 +0.040 C ATOM 49 C LIG 1 5.850 -4.560 -3.792 0.00 0.00 +0.010 C ATOM 50 C LIG 1 6.593 -5.045 -2.580 0.00 0.00 +0.010 C ENDBRANCH 46 48 ENDBRANCH 40 42 ENDBRANCH 30 40 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 11