REMARK Name = BDB000242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.971 -0.639 -0.600 0.00 0.00 +0.159 C ATOM 2 C LIG 1 1.561 -0.040 -0.459 0.00 0.00 +0.237 C ATOM 3 O LIG 1 1.108 0.265 0.651 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.821 0.146 -1.604 0.00 0.00 -0.275 N ATOM 5 C LIG 1 1.267 -0.171 -2.952 0.00 0.00 +0.135 C ATOM 6 S LIG 1 -0.013 0.456 -4.089 0.00 0.00 -0.130 S ATOM 7 C LIG 1 -0.913 1.391 -2.806 0.00 0.00 +0.040 C ATOM 8 C LIG 1 -0.365 2.828 -2.803 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.405 1.420 -3.142 0.00 0.00 +0.025 C ATOM 10 C LIG 1 1.493 -1.664 -3.203 0.00 0.00 +0.034 C ATOM 11 C LIG 1 2.803 -2.191 -2.615 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -0.545 0.679 -1.489 0.00 0.00 +0.179 C ATOM 13 C LIG 1 2.907 -2.085 -1.096 0.00 0.00 +0.032 C ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 4.955 -0.559 0.894 0.00 0.00 +0.230 C ATOM 15 N LIG 1 3.591 -0.575 0.722 0.00 0.00 -0.303 N ATOM 16 H LIG 1 2.961 -0.464 1.510 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 5.728 -0.667 -0.058 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 5.434 -0.474 2.369 0.00 0.00 +0.137 C ATOM 19 C LIG 1 4.776 0.667 3.145 0.00 0.00 +0.034 C BRANCH 18 21 ATOM 20 C LIG 1 7.503 0.847 2.093 0.00 0.00 +0.101 C ATOM 21 N LIG 1 6.917 -0.445 2.434 0.00 0.00 -0.309 NA ATOM 22 H LIG 1 7.253 -1.125 1.744 0.00 0.00 +0.122 HD ENDBRANCH 18 21 ENDBRANCH 14 18 ENDBRANCH 1 15 BRANCH 12 23 ATOM 23 C LIG 1 -1.516 -0.466 -1.093 0.00 0.00 +0.240 C ATOM 24 N LIG 1 -2.508 -0.045 -0.213 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -2.398 0.855 0.241 0.00 0.00 +0.156 HD ATOM 26 O LIG 1 -1.411 -1.598 -1.559 0.00 0.00 -0.273 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.488 -0.896 0.295 0.00 0.00 +0.129 A ATOM 28 N LIG 1 -4.454 -0.514 1.235 0.00 0.00 -0.218 N ATOM 29 N LIG 1 -5.073 -1.601 1.771 0.00 0.00 -0.170 NA ATOM 30 C LIG 1 -4.678 -2.628 1.016 0.00 0.00 +0.062 A ATOM 31 C LIG 1 -5.225 -3.985 1.257 0.00 0.00 +0.067 C ATOM 32 C LIG 1 -3.710 -2.239 0.072 0.00 0.00 +0.068 A BRANCH 28 33 ATOM 33 C LIG 1 -4.846 0.791 1.655 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -4.653 1.916 0.842 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -5.051 3.180 1.286 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.656 3.327 2.534 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.882 2.209 3.334 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.489 0.943 2.894 0.00 0.00 +0.028 A ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 12 23 TORSDOF 6