REMARK Name = BDB057214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.557 1.993 1.415 0.00 0.00 +0.076 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.137 2.559 0.213 0.00 0.00 -0.018 A ATOM 3 C LIG 1 1.349 2.072 -0.384 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.634 2.882 -1.485 0.00 0.00 +0.049 A ATOM 5 C LIG 1 2.754 2.662 -2.299 0.00 0.00 +0.028 A ATOM 6 C LIG 1 3.604 1.596 -1.983 0.00 0.00 +0.025 A ATOM 7 C LIG 1 3.355 0.767 -0.892 0.00 0.00 +0.035 A ATOM 8 N LIG 1 0.643 3.837 -1.549 0.00 0.00 -0.349 N ATOM 9 C LIG 1 0.557 4.875 -2.551 0.00 0.00 +0.149 C ATOM 10 C LIG 1 2.230 1.006 -0.087 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -0.246 3.667 -0.523 0.00 0.00 +0.090 A BRANCH 7 12 ATOM 12 N LIG 1 4.192 -0.306 -0.519 0.00 0.00 -0.269 N ATOM 13 H LIG 1 3.904 -0.847 0.281 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 5.241 -0.843 -1.236 0.00 0.00 +0.304 C ATOM 15 N LIG 1 5.893 -1.803 -0.483 0.00 0.00 -0.296 N ATOM 16 H LIG 1 5.875 -1.637 0.512 0.00 0.00 +0.151 HD ATOM 17 O LIG 1 5.574 -0.558 -2.378 0.00 0.00 -0.253 OA BRANCH 15 18 ATOM 18 C LIG 1 7.070 -2.490 -1.008 0.00 0.00 +0.074 C ATOM 19 C LIG 1 7.308 -3.803 -0.242 0.00 0.00 +0.022 C ATOM 20 C LIG 1 8.426 -3.728 0.800 0.00 0.00 +0.002 C ATOM 21 C LIG 1 8.504 -2.363 1.465 0.00 0.00 +0.000 C ATOM 22 C LIG 1 8.747 -1.241 0.454 0.00 0.00 +0.002 C ATOM 23 C LIG 1 8.308 -1.589 -0.972 0.00 0.00 +0.022 C ENDBRANCH 15 18 ENDBRANCH 7 12 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 -3.100 1.847 1.418 0.00 0.00 +0.124 A ATOM 25 C LIG 1 -1.862 1.392 0.937 0.00 0.00 -0.001 A ATOM 26 C LIG 1 -1.863 0.320 0.027 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -3.060 -0.261 -0.398 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -4.288 0.201 0.091 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -4.302 1.250 1.018 0.00 0.00 +0.059 A BRANCH 28 30 ATOM 30 C LIG 1 -5.528 -0.459 -0.408 0.00 0.00 +0.263 C ATOM 31 N LIG 1 -6.711 0.271 -0.258 0.00 0.00 -0.181 N ATOM 32 H LIG 1 -6.731 1.223 0.085 0.00 0.00 +0.177 HD ATOM 33 O LIG 1 -5.482 -1.572 -0.905 0.00 0.00 -0.269 OA BRANCH 31 34 ATOM 34 S LIG 1 -8.206 -0.209 -0.801 0.00 0.00 +0.075 S ATOM 35 O LIG 1 -9.095 0.868 -0.419 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 -8.112 -0.628 -2.181 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 -8.589 -1.605 0.223 0.00 0.00 +0.109 A ATOM 38 C LIG 1 -8.278 -2.893 -0.219 0.00 0.00 +0.029 A ATOM 39 C LIG 1 -8.603 -3.992 0.577 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -9.249 -3.802 1.799 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -9.576 -2.514 2.228 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -9.250 -1.410 1.440 0.00 0.00 +0.029 A ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 28 30 BRANCH 24 44 ATOM 43 C LIG 1 -3.658 4.048 1.845 0.00 0.00 +0.277 C ATOM 44 O LIG 1 -3.131 2.830 2.374 0.00 0.00 -0.495 OA ENDBRANCH 24 44 ENDBRANCH 1 25 TORSDOF 8