REMARK Name = BDB036555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.509 0.399 -1.118 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.776 0.316 0.277 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.750 0.572 1.201 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.500 0.896 0.679 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.209 0.984 -0.668 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.170 1.324 -0.696 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.667 1.436 0.538 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.620 1.165 1.399 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.231 0.729 -1.601 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.442 0.353 -3.321 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.587 0.108 -1.927 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.105 0.013 0.678 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.593 -0.482 -0.072 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.714 0.167 1.873 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.399 1.147 2.774 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.703 1.875 2.673 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.147 1.124 3.893 0.00 0.00 -0.172 NA ATOM 18 C LIG 1 6.019 0.122 3.675 0.00 0.00 +0.130 A ATOM 19 C LIG 1 5.795 -0.487 2.413 0.00 0.00 +0.074 A BRANCH 18 20 ATOM 20 C LIG 1 7.072 -0.247 4.670 0.00 0.00 +0.391 C ATOM 21 F LIG 1 8.316 -0.182 4.114 0.00 0.00 -0.202 F ATOM 22 F LIG 1 6.920 -1.537 5.088 0.00 0.00 -0.202 F ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.906 1.496 -1.860 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.518 1.193 -2.748 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.579 1.602 -1.902 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.941 1.453 -3.300 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.943 2.802 -1.179 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.144 0.146 -1.070 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.610 -1.100 -1.435 0.00 0.00 +0.150 A ATOM 30 C LIG 1 -4.000 -2.259 -0.755 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -4.967 -2.191 0.245 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -5.538 -0.963 0.572 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -5.119 0.208 -0.070 0.00 0.00 +0.150 A BRANCH 29 34 ATOM 34 O LIG 1 -2.655 -1.187 -2.417 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -3.116 -1.962 -3.529 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -5.773 1.371 0.225 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -5.390 1.873 1.507 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 9