REMARK Name = BDB001565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.536 0.259 0.500 0.00 0.00 -0.313 NA ATOM 2 H LIG 1 -0.699 1.267 0.489 0.00 0.00 +0.122 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.505 -0.398 -0.391 0.00 0.00 +0.098 C BRANCH 3 4 ATOM 4 C LIG 1 -2.949 -0.175 0.094 0.00 0.00 +0.124 C BRANCH 4 5 ATOM 5 N LIG 1 -3.925 -0.843 -0.817 0.00 0.00 -0.175 NA BRANCH 5 6 ATOM 6 S LIG 1 -5.233 -1.634 -0.048 0.00 0.00 +0.061 S ATOM 7 O LIG 1 -4.700 -2.451 1.022 0.00 0.00 -0.153 OA ATOM 8 O LIG 1 -6.087 -2.212 -1.065 0.00 0.00 -0.153 OA BRANCH 6 9 ATOM 9 C LIG 1 -6.144 -0.300 0.708 0.00 0.00 +0.106 A ATOM 10 C LIG 1 -5.824 0.112 2.004 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.555 1.143 2.600 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -7.641 1.725 1.939 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -7.933 1.320 0.633 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -7.210 0.289 0.025 0.00 0.00 +0.030 A BRANCH 12 15 ATOM 15 N LIG 1 -8.286 2.837 2.490 0.00 0.00 -0.358 N ATOM 16 H LIG 1 -9.223 2.991 2.130 0.00 0.00 +0.142 HD ATOM 17 H LIG 1 -8.259 2.867 3.505 0.00 0.00 +0.142 HD ENDBRANCH 12 15 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 -4.229 -0.069 -2.053 0.00 0.00 +0.112 C BRANCH 18 19 ATOM 19 C LIG 1 -4.164 -0.958 -3.307 0.00 0.00 -0.001 C ATOM 20 C LIG 1 -4.648 -0.168 -4.525 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -2.756 -1.495 -3.566 0.00 0.00 +0.008 C ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 0.839 -0.002 0.044 0.00 0.00 +0.098 C BRANCH 22 23 ATOM 23 C LIG 1 1.866 0.619 1.011 0.00 0.00 +0.124 C BRANCH 23 24 ATOM 24 N LIG 1 3.285 0.290 0.674 0.00 0.00 -0.175 NA BRANCH 24 25 ATOM 25 S LIG 1 3.788 0.790 -0.878 0.00 0.00 +0.061 S ATOM 26 O LIG 1 3.437 -0.261 -1.811 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 3.325 2.147 -1.082 0.00 0.00 -0.153 OA BRANCH 25 28 ATOM 28 C LIG 1 5.553 0.845 -0.723 0.00 0.00 +0.106 A ATOM 29 C LIG 1 6.142 1.902 -0.026 0.00 0.00 +0.030 A ATOM 30 C LIG 1 7.533 1.958 0.091 0.00 0.00 +0.024 A ATOM 31 C LIG 1 8.337 0.951 -0.453 0.00 0.00 +0.025 A ATOM 32 C LIG 1 7.734 -0.060 -1.208 0.00 0.00 +0.024 A ATOM 33 C LIG 1 6.344 -0.129 -1.334 0.00 0.00 +0.030 A BRANCH 31 34 ATOM 34 N LIG 1 9.730 1.078 -0.434 0.00 0.00 -0.358 N ATOM 35 H LIG 1 10.088 1.618 0.348 0.00 0.00 +0.142 HD ATOM 36 H LIG 1 10.230 0.204 -0.561 0.00 0.00 +0.142 HD ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 3.699 -1.073 1.113 0.00 0.00 +0.112 C BRANCH 37 39 ATOM 38 C LIG 1 4.115 -0.400 3.533 0.00 0.00 +0.008 C ATOM 39 C LIG 1 4.724 -0.984 2.257 0.00 0.00 -0.001 C ATOM 40 C LIG 1 5.301 -2.372 2.546 0.00 0.00 +0.008 C ENDBRANCH 37 39 ENDBRANCH 24 37 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 16