REMARK Name = BDB050889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.015 -0.701 0.687 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.286 -0.412 1.614 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.260 -0.277 0.276 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.625 -0.319 -0.900 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.066 -1.065 -0.242 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 1.509 0.185 -1.067 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 O LIG 1 1.855 1.210 -0.104 0.00 0.00 -0.387 OA ATOM 8 H LIG 1 1.331 2.001 -0.377 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 2.758 -0.045 -1.942 0.00 0.00 +0.167 C BRANCH 9 10 ATOM 10 O LIG 1 3.900 -0.293 -1.109 0.00 0.00 -0.388 OA ATOM 11 H LIG 1 3.724 0.151 -0.255 0.00 0.00 +0.210 HD ENDBRANCH 9 10 BRANCH 9 12 ATOM 12 C LIG 1 3.087 1.028 -2.981 0.00 0.00 +0.218 C BRANCH 12 13 ATOM 13 S LIG 1 2.992 2.737 -2.481 0.00 0.00 +0.032 S ATOM 14 O LIG 1 1.647 2.998 -2.008 0.00 0.00 -0.158 OA ATOM 15 O LIG 1 3.573 3.540 -3.533 0.00 0.00 -0.158 OA BRANCH 13 16 ATOM 16 N LIG 1 3.989 2.839 -1.142 0.00 0.00 -0.194 NA ATOM 17 H LIG 1 3.574 2.405 -0.313 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 5.436 2.663 -1.327 0.00 0.00 +0.105 C BRANCH 18 19 ATOM 19 C LIG 1 6.142 3.001 -0.014 0.00 0.00 +0.017 C BRANCH 19 21 ATOM 20 C LIG 1 8.214 1.564 -0.396 0.00 0.00 +0.004 C ATOM 21 C LIG 1 7.667 2.956 -0.116 0.00 0.00 -0.002 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 22 ATOM 22 C LIG 1 0.706 -2.285 -1.119 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 0.194 -3.525 -0.352 0.00 0.00 -0.009 C ATOM 24 C LIG 1 1.258 -4.131 0.572 0.00 0.00 +0.003 C ATOM 25 C LIG 1 0.740 -5.343 1.355 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -0.463 -6.027 0.711 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -0.361 -6.005 -0.806 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.309 -4.580 -1.361 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 5 22 ENDBRANCH 1 5 BRANCH 3 29 ATOM 29 C LIG 1 -2.183 0.253 1.394 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 -3.310 0.901 0.729 0.00 0.00 -0.298 N ATOM 31 H LIG 1 -3.400 0.750 -0.270 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -4.101 1.822 1.363 0.00 0.00 +0.261 C ATOM 33 O LIG 1 -3.949 2.106 2.548 0.00 0.00 -0.269 OA BRANCH 32 34 ATOM 34 C LIG 1 -5.123 2.433 0.547 0.00 0.00 +0.103 A ATOM 35 N LIG 1 -5.979 3.382 1.066 0.00 0.00 -0.351 N ATOM 36 H LIG 1 -5.942 3.701 2.025 0.00 0.00 +0.166 HD ATOM 37 C LIG 1 -6.868 3.822 0.116 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -6.578 3.136 -1.060 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.349 3.402 -2.208 0.00 0.00 +0.010 A ATOM 40 C LIG 1 -8.383 4.344 -2.135 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -8.650 5.014 -0.943 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -7.897 4.767 0.208 0.00 0.00 +0.026 A ATOM 43 C LIG 1 -5.484 2.269 -0.781 0.00 0.00 +0.040 A ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 44 ATOM 44 C LIG 1 -2.656 -0.882 2.320 0.00 0.00 +0.086 C BRANCH 44 45 ATOM 45 C LIG 1 -1.617 -1.304 3.304 0.00 0.00 +0.038 A ATOM 46 N LIG 1 -1.103 -2.576 3.361 0.00 0.00 -0.348 N ATOM 47 H LIG 1 -1.366 -3.361 2.780 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 -0.150 -2.591 4.338 0.00 0.00 +0.196 A ATOM 49 N LIG 1 -0.038 -1.419 4.918 0.00 0.00 -0.244 NA ATOM 50 C LIG 1 -0.968 -0.620 4.310 0.00 0.00 +0.133 A ENDBRANCH 44 45 ENDBRANCH 29 44 ENDBRANCH 3 29 TORSDOF 18