REMARK Name = BDB031932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.849 -1.639 1.047 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.048 -2.017 -0.047 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.713 -1.598 -0.077 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.125 -0.851 0.934 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.221 -0.627 0.501 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.445 -1.215 -0.677 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.908 -0.507 2.051 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.725 -1.776 -1.004 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.786 -2.272 -1.885 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 3.252 -0.908 2.089 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.052 1.045 -2.527 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.128 0.431 -1.272 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.000 -0.637 -1.096 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.313 -1.528 0.075 0.00 0.00 +0.081 C ATOM 15 C LIG 1 5.311 -2.026 1.098 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.379 -2.462 -0.451 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.604 -2.120 -1.772 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.279 -2.595 -2.351 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.921 -3.346 0.191 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 6.363 -1.003 1.480 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.803 -1.048 -2.171 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.772 -0.450 -3.411 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.880 0.610 -3.581 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 3.181 2.380 -1.925 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.220 2.083 -2.853 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.103 0.066 1.256 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -0.807 0.430 2.154 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.332 0.666 0.892 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -3.170 1.120 1.939 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -4.413 1.663 1.618 0.00 0.00 +0.079 A ATOM 31 C LIG 1 -4.784 1.737 0.277 0.00 0.00 +0.129 A ATOM 32 C LIG 1 -3.908 1.306 -0.695 0.00 0.00 +0.141 A ATOM 33 N LIG 1 -2.704 0.767 -0.407 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 -6.349 2.398 -0.179 0.00 0.00 +0.084 S ATOM 35 O LIG 1 -6.587 3.535 0.686 0.00 0.00 -0.151 OA ATOM 36 O LIG 1 -6.382 2.529 -1.622 0.00 0.00 -0.151 OA BRANCH 34 37 ATOM 37 N LIG 1 -7.398 1.113 0.271 0.00 0.00 -0.054 NA ATOM 38 O LIG 1 -8.755 1.631 0.148 0.00 0.00 -0.276 OA ATOM 39 C LIG 1 -9.436 0.723 -0.731 0.00 0.00 +0.189 C ATOM 40 C LIG 1 -8.705 -0.596 -0.595 0.00 0.00 +0.050 C ATOM 41 C LIG 1 -7.263 -0.153 -0.480 0.00 0.00 +0.144 C ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 -2.668 0.997 3.213 0.00 0.00 -0.492 OA ATOM 43 C LIG 1 -3.517 1.397 4.284 0.00 0.00 +0.277 C ENDBRANCH 29 42 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7