REMARK Name = BDB036665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.536 -0.040 3.816 0.00 0.00 -0.196 N ATOM 2 H LIG 1 1.718 -0.953 4.219 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.336 -2.267 0.907 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.415 -1.578 -0.335 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.689 -0.393 -0.522 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.923 0.053 0.550 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.829 -0.588 1.770 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.942 0.233 2.517 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.536 1.285 1.803 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.149 1.169 0.568 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.546 -1.783 1.965 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 5.200 -4.058 2.235 0.00 0.00 +0.277 C ATOM 13 O LIG 1 5.074 -3.431 0.964 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.255 -2.126 -1.342 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.517 -3.079 -1.083 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.853 -1.510 -2.388 0.00 0.00 +0.119 A ATOM 17 N LIG 1 6.481 -2.258 -3.353 0.00 0.00 -0.264 N ATOM 18 H LIG 1 6.543 -3.267 -3.407 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.052 -1.534 -4.331 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.783 -0.279 -3.969 0.00 0.00 +0.068 A ATOM 21 C LIG 1 6.053 -0.201 -2.768 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.262 0.955 -4.776 0.00 0.00 +0.040 C ATOM 23 C LIG 1 6.239 1.890 -5.370 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.038 0.990 -6.267 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 0.290 0.769 4.595 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.002 -0.019 5.779 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 0.697 2.152 4.722 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.098 0.597 3.510 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.428 -0.671 3.019 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.479 -0.825 2.104 0.00 0.00 +0.059 A ATOM 31 C LIG 1 -3.270 0.265 1.703 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -2.955 1.520 2.257 0.00 0.00 +0.059 A ATOM 33 C LIG 1 -1.874 1.692 3.135 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.388 0.099 0.753 0.00 0.00 +0.160 A ATOM 35 N LIG 1 -5.060 1.203 0.373 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -6.076 1.039 -0.504 0.00 0.00 +0.062 A ATOM 37 C LIG 1 -6.862 2.276 -0.899 0.00 0.00 +0.140 C ATOM 38 N LIG 1 -7.647 2.158 -2.147 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 -8.406 0.899 -2.140 0.00 0.00 +0.089 C ATOM 40 C LIG 1 -7.542 -0.365 -1.998 0.00 0.00 +0.054 C ATOM 41 C LIG 1 -6.803 2.302 -3.331 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -6.445 -0.204 -0.991 0.00 0.00 -0.005 A ATOM 43 C LIG 1 -5.691 -1.267 -0.544 0.00 0.00 +0.118 A ATOM 44 N LIG 1 -4.670 -1.147 0.323 0.00 0.00 -0.235 NA ENDBRANCH 31 34 BRANCH 29 45 ATOM 45 O LIG 1 -0.694 -1.775 3.375 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -1.470 -2.664 4.185 0.00 0.00 +0.277 C ENDBRANCH 29 45 BRANCH 33 47 ATOM 47 O LIG 1 -1.690 2.927 3.693 0.00 0.00 -0.493 OA ATOM 48 C LIG 1 -1.163 3.856 2.743 0.00 0.00 +0.277 C ENDBRANCH 33 47 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10