REMARK Name = BDB003331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.166 -1.030 -1.556 0.00 0.00 -0.283 N ATOM 2 C LIG 1 -0.856 -0.570 -1.281 0.00 0.00 +0.039 A ATOM 3 C LIG 1 0.221 -0.857 -2.141 0.00 0.00 -0.025 A ATOM 4 C LIG 1 1.510 -0.365 -1.864 0.00 0.00 +0.014 A ATOM 5 C LIG 1 1.768 0.403 -0.721 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.713 0.693 0.157 0.00 0.00 +0.027 A ATOM 7 C LIG 1 0.017 -1.657 -3.399 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -1.244 -2.496 -3.311 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.579 0.216 -0.147 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -2.410 -1.617 -2.881 0.00 0.00 +0.113 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.981 -1.518 1.521 0.00 0.00 +0.128 A ATOM 12 N LIG 1 -2.971 -1.448 0.624 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -3.264 -1.075 -0.654 0.00 0.00 +0.153 A ATOM 14 C LIG 1 -4.585 -0.745 -1.073 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -5.596 -0.838 -0.090 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.918 -0.521 -0.436 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -7.221 -0.113 -1.726 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -6.188 -0.036 -2.633 0.00 0.00 +0.111 A ATOM 19 N LIG 1 -4.906 -0.340 -2.336 0.00 0.00 -0.252 NA ATOM 20 C LIG 1 -5.295 -1.230 1.215 0.00 0.00 +0.043 A BRANCH 11 24 ATOM 21 C LIG 1 -1.663 -2.388 4.369 0.00 0.00 +0.128 C ATOM 22 N LIG 1 -2.252 -2.164 3.077 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -1.661 -1.947 2.276 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -3.598 -1.917 2.912 0.00 0.00 +0.262 C ATOM 25 O LIG 1 -4.433 -1.994 3.807 0.00 0.00 -0.269 OA ENDBRANCH 11 24 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 C LIG 1 3.139 0.883 -0.494 0.00 0.00 -0.041 C ATOM 27 C LIG 1 4.191 -0.132 -0.127 0.00 0.00 +0.052 C ATOM 28 C LIG 1 5.598 0.450 -0.279 0.00 0.00 +0.114 C ATOM 29 N LIG 1 5.689 1.806 0.331 0.00 0.00 -0.177 NA ATOM 30 C LIG 1 4.788 2.779 -0.336 0.00 0.00 +0.136 C ATOM 31 C LIG 1 3.438 2.189 -0.620 0.00 0.00 -0.006 C BRANCH 29 32 ATOM 32 S LIG 1 5.744 1.845 2.027 0.00 0.00 +0.029 S ATOM 33 O LIG 1 6.593 0.758 2.467 0.00 0.00 -0.158 OA ATOM 34 O LIG 1 4.394 1.983 2.529 0.00 0.00 -0.158 OA ATOM 35 C LIG 1 6.628 3.362 2.329 0.00 0.00 +0.215 C ENDBRANCH 29 32 ENDBRANCH 5 26 BRANCH 6 36 ATOM 36 C LIG 1 0.910 1.528 1.400 0.00 0.00 +0.372 C ATOM 37 F LIG 1 0.946 2.864 1.124 0.00 0.00 -0.204 F ATOM 38 F LIG 1 -0.101 1.377 2.308 0.00 0.00 -0.204 F ENDBRANCH 6 36 TORSDOF 5