REMARK Name = BDB037195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.481 0.800 1.287 0.00 0.00 -0.180 N ATOM 2 H LIG 1 1.126 0.163 1.749 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.682 1.060 -0.074 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -0.108 1.647 -0.795 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.982 0.518 -0.577 0.00 0.00 +0.131 A ATOM 6 N LIG 1 2.704 -0.228 0.307 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 3.880 -0.722 -0.138 0.00 0.00 +0.220 A ATOM 8 C LIG 1 4.366 -0.528 -1.430 0.00 0.00 +0.035 A ATOM 9 C LIG 1 3.594 0.248 -2.306 0.00 0.00 +0.013 A ATOM 10 C LIG 1 2.382 0.779 -1.879 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 4.653 -1.477 0.721 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 4.127 -1.562 2.042 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 5.692 -1.083 -1.871 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 6.751 -0.096 -1.718 0.00 0.00 -0.267 N ATOM 15 N LIG 1 7.049 0.736 -2.738 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 8.048 1.481 -2.256 0.00 0.00 +0.134 A ATOM 17 C LIG 1 8.398 1.123 -0.941 0.00 0.00 +0.041 A ATOM 18 C LIG 1 7.545 0.093 -0.621 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -0.902 1.111 2.138 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -1.136 2.539 2.091 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -0.762 0.439 3.414 0.00 0.00 -0.150 OA BRANCH 19 24 ATOM 22 C LIG 1 -4.348 0.411 0.113 0.00 0.00 -0.014 A ATOM 23 C LIG 1 -3.300 1.019 0.820 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -2.179 0.278 1.230 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -2.072 -1.088 0.944 0.00 0.00 +0.147 A ATOM 26 C LIG 1 -3.107 -1.695 0.228 0.00 0.00 +0.048 A ATOM 27 C LIG 1 -4.226 -0.957 -0.180 0.00 0.00 +0.010 A BRANCH 22 28 ATOM 28 C LIG 1 -5.573 1.208 -0.341 0.00 0.00 +0.088 C ATOM 29 C LIG 1 -5.573 1.318 -1.874 0.00 0.00 +0.046 C BRANCH 28 31 ATOM 30 C LIG 1 -7.048 0.539 1.665 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -6.906 0.590 0.145 0.00 0.00 +0.036 C ENDBRANCH 28 31 BRANCH 28 32 ATOM 32 O LIG 1 -5.502 2.543 0.171 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -6.261 3.040 -0.177 0.00 0.00 +0.211 HD ENDBRANCH 28 32 ENDBRANCH 22 28 BRANCH 25 34 ATOM 34 O LIG 1 -0.942 -1.742 1.355 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -0.962 -3.164 1.330 0.00 0.00 +0.277 C ENDBRANCH 25 34 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 10