REMARK Name = BDB036667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.962 3.730 1.381 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.150 3.854 2.370 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -4.558 1.053 2.417 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -4.821 0.115 1.392 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -4.035 0.143 0.233 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -3.011 1.090 0.183 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -2.723 1.994 1.188 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -1.609 2.717 0.686 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -1.259 2.288 -0.529 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 -2.136 1.265 -0.841 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -3.507 1.982 2.352 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 -6.322 2.042 3.510 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.330 1.013 3.559 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 -5.899 -0.787 1.574 0.00 0.00 -0.297 N ATOM 15 H LIG 1 -6.122 -0.869 2.567 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.629 -1.439 0.641 0.00 0.00 +0.119 A ATOM 17 N LIG 1 -7.468 -2.461 1.014 0.00 0.00 -0.264 N ATOM 18 H LIG 1 -7.612 -2.832 1.944 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 -8.157 -3.008 -0.002 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 -7.744 -2.307 -1.058 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -6.805 -1.314 -0.720 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 -8.272 -2.553 -2.494 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -8.300 -3.961 -3.032 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -7.308 -2.974 -3.574 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 0.515 4.380 0.924 0.00 0.00 +0.081 S ATOM 26 O LIG 1 0.316 5.024 -0.357 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 0.971 5.151 2.066 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 1.597 2.985 0.785 0.00 0.00 +0.191 A ATOM 29 C LIG 1 1.651 2.057 1.832 0.00 0.00 +0.151 A ATOM 30 C LIG 1 2.461 0.916 1.725 0.00 0.00 +0.059 A ATOM 31 C LIG 1 3.284 0.701 0.606 0.00 0.00 +0.026 A ATOM 32 C LIG 1 3.251 1.675 -0.407 0.00 0.00 +0.059 A ATOM 33 C LIG 1 2.409 2.795 -0.332 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 4.156 -0.487 0.507 0.00 0.00 +0.160 A ATOM 35 N LIG 1 4.883 -0.641 -0.618 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 5.685 -1.729 -0.697 0.00 0.00 +0.062 A ATOM 37 C LIG 1 5.763 -2.657 0.325 0.00 0.00 +0.044 A ATOM 38 C LIG 1 4.982 -2.412 1.429 0.00 0.00 +0.115 A ATOM 39 N LIG 1 4.174 -1.343 1.547 0.00 0.00 -0.236 NA BRANCH 36 40 ATOM 40 C LIG 1 6.502 -1.899 -1.982 0.00 0.00 +0.102 C ATOM 41 C LIG 1 5.845 -3.027 -2.797 0.00 0.00 +0.031 C BRANCH 40 42 ATOM 42 N LIG 1 7.953 -2.123 -1.716 0.00 0.00 -0.300 NA ATOM 43 C LIG 1 8.703 -2.421 -2.939 0.00 0.00 +0.105 C ATOM 44 C LIG 1 8.547 -0.935 -1.081 0.00 0.00 +0.105 C ENDBRANCH 40 42 ENDBRANCH 36 40 ENDBRANCH 31 34 BRANCH 29 45 ATOM 45 O LIG 1 0.868 2.221 2.948 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 1.664 2.396 4.124 0.00 0.00 +0.277 C ENDBRANCH 29 45 BRANCH 33 47 ATOM 47 O LIG 1 2.510 3.735 -1.320 0.00 0.00 -0.493 OA ATOM 48 C LIG 1 1.863 3.297 -2.516 0.00 0.00 +0.277 C ENDBRANCH 33 47 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12