REMARK Name = BDB036708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.894 0.173 1.589 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.474 0.417 0.316 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -2.410 -0.571 -0.674 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.768 -1.762 -0.342 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -1.183 -2.035 0.882 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.646 -3.341 0.709 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.935 -3.831 -0.502 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -1.617 -2.830 -1.165 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -1.259 -1.047 1.882 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.464 1.025 3.782 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -2.005 1.222 2.480 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -3.111 1.671 0.112 0.00 0.00 -0.297 N ATOM 13 H LIG 1 -2.882 2.293 0.891 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -4.031 2.036 -0.810 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -4.361 3.362 -0.954 0.00 0.00 -0.264 N ATOM 16 H LIG 1 -3.978 4.149 -0.447 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 -5.281 3.603 -1.903 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 -5.575 2.384 -2.352 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -4.832 1.373 -1.713 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 -6.617 2.121 -3.469 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -7.963 2.795 -3.395 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -7.852 1.318 -3.151 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 0.100 -4.139 1.569 0.00 0.00 -0.196 N ATOM 24 H LIG 1 0.391 -5.024 1.153 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 1.297 -3.555 2.591 0.00 0.00 +0.081 S ATOM 26 O LIG 1 2.197 -4.659 2.859 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 0.626 -2.900 3.695 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 2.201 -2.374 1.618 0.00 0.00 +0.191 A ATOM 29 C LIG 1 2.685 -2.757 0.353 0.00 0.00 +0.151 A ATOM 30 C LIG 1 3.354 -1.813 -0.438 0.00 0.00 +0.052 A ATOM 31 C LIG 1 3.540 -0.491 -0.000 0.00 0.00 -0.035 A ATOM 32 C LIG 1 3.062 -0.134 1.265 0.00 0.00 +0.052 A ATOM 33 C LIG 1 2.422 -1.073 2.080 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 4.241 0.510 -0.899 0.00 0.00 +0.045 C ATOM 35 C LIG 1 5.508 1.099 -0.260 0.00 0.00 +0.168 C ATOM 36 O LIG 1 6.153 2.009 -1.156 0.00 0.00 -0.379 OA ATOM 37 C LIG 1 5.323 3.124 -1.482 0.00 0.00 +0.160 C ATOM 38 C LIG 1 4.056 2.663 -2.192 0.00 0.00 +0.029 C ATOM 39 C LIG 1 3.300 1.642 -1.345 0.00 0.00 +0.012 C ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 2.478 -4.055 -0.035 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 2.711 -4.389 -1.399 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 1.974 -0.621 3.290 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 2.985 -0.778 4.290 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10