REMARK Name = BDB050667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.228 0.938 -1.178 0.00 0.00 +0.065 C ATOM 2 N LIG 1 0.484 1.006 -0.110 0.00 0.00 -0.251 NA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 4.580 0.241 1.802 0.00 0.00 +0.048 A ATOM 4 C LIG 1 3.829 0.177 0.625 0.00 0.00 +0.031 A ATOM 5 C LIG 1 3.402 1.367 0.060 0.00 0.00 -0.007 A ATOM 6 C LIG 1 2.588 1.609 -1.188 0.00 0.00 +0.156 C ATOM 7 C LIG 1 2.479 3.142 -1.200 0.00 0.00 +0.231 C ATOM 8 N LIG 1 3.181 3.624 -0.099 0.00 0.00 -0.284 N ATOM 9 H LIG 1 3.236 4.607 0.123 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 1.905 3.831 -2.028 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 3.714 2.589 0.651 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.442 2.681 1.816 0.00 0.00 +0.025 A ATOM 13 C LIG 1 4.875 1.484 2.398 0.00 0.00 +0.026 A BRANCH 3 14 ATOM 14 N LIG 1 5.052 -0.941 2.439 0.00 0.00 -0.221 N ATOM 15 H LIG 1 5.274 -0.888 3.433 0.00 0.00 +0.173 HD BRANCH 14 16 ATOM 16 S LIG 1 6.046 -2.019 1.611 0.00 0.00 +0.043 S ATOM 17 O LIG 1 6.461 -2.991 2.601 0.00 0.00 -0.155 OA ATOM 18 O LIG 1 5.406 -2.428 0.381 0.00 0.00 -0.155 OA BRANCH 16 20 ATOM 19 C LIG 1 8.559 -1.813 0.551 0.00 0.00 +0.030 C ATOM 20 C LIG 1 7.467 -0.999 1.216 0.00 0.00 +0.185 C ENDBRANCH 16 20 ENDBRANCH 14 16 ENDBRANCH 3 14 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 C LIG 1 0.867 0.238 -2.433 0.00 0.00 -0.003 A ATOM 22 C LIG 1 0.536 0.985 -3.566 0.00 0.00 +0.010 A ATOM 23 C LIG 1 0.225 0.323 -4.753 0.00 0.00 +0.001 A ATOM 24 C LIG 1 0.249 -1.072 -4.803 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.585 -1.812 -3.667 0.00 0.00 +0.001 A ATOM 26 C LIG 1 0.898 -1.157 -2.476 0.00 0.00 +0.010 A ENDBRANCH 1 21 BRANCH 2 27 ATOM 27 C LIG 1 -0.787 0.418 -0.090 0.00 0.00 +0.064 A ATOM 28 C LIG 1 -1.880 1.044 -0.692 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -3.145 0.454 -0.650 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.342 -0.765 0.016 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -2.246 -1.379 0.637 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -0.982 -0.785 0.591 0.00 0.00 +0.028 A BRANCH 30 33 ATOM 33 C LIG 1 -4.710 -1.416 0.044 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.771 -0.533 0.551 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.637 -0.245 1.980 0.00 0.00 +0.085 C ATOM 36 C LIG 1 -6.592 0.887 2.380 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -7.936 0.832 1.650 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -8.223 -0.574 1.145 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -7.099 -1.085 0.234 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 2 27 TORSDOF 8