REMARK Name = BDB051544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.417 4.637 0.929 0.00 0.00 +0.164 A ATOM 2 C LIG 1 1.142 4.075 1.089 0.00 0.00 +0.163 A ATOM 3 C LIG 1 0.851 2.874 0.443 0.00 0.00 +0.062 A ATOM 4 C LIG 1 1.832 2.189 -0.315 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.102 2.753 -0.464 0.00 0.00 +0.080 A ATOM 6 N LIG 1 4.067 2.173 -1.184 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 3.759 1.015 -1.778 0.00 0.00 +0.223 A ATOM 8 N LIG 1 2.589 0.376 -1.707 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.627 0.955 -0.964 0.00 0.00 +0.134 A ATOM 10 C LIG 1 3.374 3.966 0.158 0.00 0.00 +0.078 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 3.860 6.503 1.308 0.00 0.00 +0.277 C ATOM 12 O LIG 1 2.641 5.825 1.581 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 9 13 ATOM 13 N LIG 1 0.379 0.298 -0.796 0.00 0.00 -0.299 N ATOM 14 H LIG 1 0.237 0.120 0.204 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -0.218 -0.703 -1.591 0.00 0.00 +0.032 A ATOM 16 C LIG 1 0.126 -0.931 -2.925 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -0.552 -1.883 -3.703 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -1.624 -2.618 -3.178 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -1.997 -2.354 -1.852 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -1.318 -1.402 -1.081 0.00 0.00 +0.024 A BRANCH 18 21 ATOM 21 C LIG 1 -2.376 -3.636 -3.942 0.00 0.00 +0.109 A ATOM 22 S LIG 1 -2.140 -3.870 -5.633 0.00 0.00 -0.067 S ATOM 23 C LIG 1 -3.327 -5.112 -5.647 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -3.829 -5.269 -4.357 0.00 0.00 +0.079 A ATOM 25 C LIG 1 -4.823 -6.243 -4.130 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -5.284 -7.028 -5.192 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.769 -6.853 -6.472 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -3.782 -5.894 -6.722 0.00 0.00 +0.017 A ATOM 29 N LIG 1 -3.286 -4.427 -3.404 0.00 0.00 -0.239 NA ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 2 30 ATOM 30 O LIG 1 0.256 4.781 1.860 0.00 0.00 -0.488 OA BRANCH 30 31 ATOM 31 C LIG 1 -0.825 4.098 2.494 0.00 0.00 +0.230 C BRANCH 31 32 ATOM 32 C LIG 1 -0.504 3.740 3.946 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 0.685 2.792 4.138 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 0.594 1.533 3.390 0.00 0.00 -0.300 NA ATOM 35 C LIG 1 1.861 0.787 3.447 0.00 0.00 +0.100 C ATOM 36 C LIG 1 1.849 -0.510 2.595 0.00 0.00 +0.099 C ATOM 37 N LIG 1 0.502 -0.991 2.214 0.00 0.00 -0.303 NA ATOM 38 C LIG 1 0.565 -2.396 1.809 0.00 0.00 +0.105 C ATOM 39 C LIG 1 -0.419 -0.806 3.348 0.00 0.00 +0.099 C ATOM 40 C LIG 1 -0.527 0.675 3.811 0.00 0.00 +0.100 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9