REMARK Name = BDB041452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.780 -1.028 1.092 0.00 0.00 -0.038 A ATOM 2 C LIG 1 2.057 -1.982 0.104 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.075 -2.912 -0.312 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.195 -2.857 0.274 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.206 -4.108 -0.375 0.00 0.00 -0.096 S ATOM 6 C LIG 1 0.006 -4.675 -1.422 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.527 -1.889 1.262 0.00 0.00 -0.019 A ATOM 8 C LIG 1 1.169 -3.959 -1.291 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.506 -1.012 1.665 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.838 -0.034 1.571 0.00 0.00 +0.061 C BRANCH 10 21 ATOM 11 C LIG 1 1.679 1.798 -0.559 0.00 0.00 +0.046 C ATOM 12 C LIG 1 3.132 1.414 -0.544 0.00 0.00 -0.014 A ATOM 13 C LIG 1 4.006 1.889 -1.542 0.00 0.00 +0.135 A ATOM 14 N LIG 1 3.803 2.705 -2.627 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 4.962 2.851 -3.261 0.00 0.00 -0.063 NA ATOM 16 N LIG 1 5.883 2.136 -2.582 0.00 0.00 -0.230 N ATOM 17 C LIG 1 7.247 2.101 -3.030 0.00 0.00 +0.176 C ATOM 18 C LIG 1 5.338 1.513 -1.498 0.00 0.00 +0.179 A ATOM 19 N LIG 1 5.941 0.721 -0.596 0.00 0.00 -0.234 NA ATOM 20 C LIG 1 5.075 0.271 0.347 0.00 0.00 +0.117 A ATOM 21 C LIG 1 3.702 0.553 0.443 0.00 0.00 -0.016 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 3.546 -0.527 2.853 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 3.865 -1.997 2.915 0.00 0.00 +0.306 C ATOM 24 O LIG 1 3.453 -2.777 3.757 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 4.726 -2.413 1.972 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 4.828 -3.372 2.159 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.899 -1.765 1.909 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.801 -0.723 1.371 0.00 0.00 -0.292 NA ATOM 29 C LIG 1 -3.142 -0.962 -0.040 0.00 0.00 +0.089 C ATOM 30 C LIG 1 -4.328 -0.152 -0.617 0.00 0.00 +0.011 C ATOM 31 C LIG 1 -4.064 1.367 -0.638 0.00 0.00 +0.042 C ATOM 32 C LIG 1 -4.231 2.015 0.709 0.00 0.00 -0.024 A ATOM 33 C LIG 1 -3.417 1.668 1.792 0.00 0.00 +0.062 A ATOM 34 N LIG 1 -3.546 2.245 3.019 0.00 0.00 -0.216 NA ATOM 35 C LIG 1 -4.510 3.166 3.153 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -5.363 3.581 2.158 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.216 2.992 0.909 0.00 0.00 +0.010 A ATOM 38 C LIG 1 -2.315 0.636 1.643 0.00 0.00 +0.140 C BRANCH 30 39 ATOM 39 C LIG 1 -4.748 -0.585 -2.019 0.00 0.00 -0.006 C ATOM 40 C LIG 1 -4.327 -1.868 -2.698 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -3.775 -0.554 -3.174 0.00 0.00 +0.004 C ENDBRANCH 30 39 BRANCH 35 42 ATOM 42 O LIG 1 -4.597 3.693 4.398 0.00 0.00 -0.492 OA ATOM 43 H LIG 1 -3.897 3.178 4.838 0.00 0.00 +0.294 HD ENDBRANCH 35 42 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9