REMARK Name = BDB038642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.820 -0.774 -0.520 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -0.530 -0.234 -0.560 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.423 -0.666 0.351 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.131 -1.594 1.293 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -1.101 -2.157 1.327 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -2.089 -1.762 0.431 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.737 -0.166 0.356 0.00 0.00 -0.248 N ATOM 8 C LIG 1 2.325 0.688 -0.568 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.889 1.183 -1.589 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.703 0.912 -0.111 0.00 0.00 +0.045 A ATOM 11 C LIG 1 4.694 1.702 -0.671 0.00 0.00 +0.022 A ATOM 12 C LIG 1 5.949 1.739 -0.037 0.00 0.00 +0.017 A ATOM 13 C LIG 1 6.139 0.996 1.145 0.00 0.00 +0.164 A ATOM 14 C LIG 1 5.119 0.209 1.683 0.00 0.00 +0.164 A ATOM 15 F LIG 1 5.318 -0.497 2.803 0.00 0.00 -0.202 F ATOM 16 F LIG 1 7.325 1.041 1.770 0.00 0.00 -0.202 F ATOM 17 C LIG 1 3.900 0.171 1.047 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.663 -0.575 1.401 0.00 0.00 +0.154 C BRANCH 12 19 ATOM 19 C LIG 1 7.058 2.603 -0.571 0.00 0.00 +0.194 C BRANCH 19 20 ATOM 20 O LIG 1 7.161 2.476 -1.983 0.00 0.00 -0.390 OA ATOM 21 H LIG 1 7.193 1.526 -2.188 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 3 7 BRANCH 1 23 ATOM 22 C LIG 1 -3.366 0.996 -1.490 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -2.864 -0.327 -1.461 0.00 0.00 -0.007 A ATOM 24 C LIG 1 -3.369 -1.253 -2.397 0.00 0.00 +0.010 A ATOM 25 C LIG 1 -4.329 -0.882 -3.342 0.00 0.00 +0.019 A ATOM 26 C LIG 1 -4.802 0.429 -3.380 0.00 0.00 +0.052 A ATOM 27 C LIG 1 -4.318 1.362 -2.460 0.00 0.00 +0.031 A BRANCH 22 30 ATOM 28 C LIG 1 -3.825 1.139 1.627 0.00 0.00 +0.152 C ATOM 29 N LIG 1 -3.115 2.072 0.795 0.00 0.00 -0.317 N ATOM 30 C LIG 1 -2.923 2.040 -0.565 0.00 0.00 +0.164 A ATOM 31 N LIG 1 -2.318 3.161 -0.915 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 -2.070 3.899 0.217 0.00 0.00 -0.138 NA ATOM 33 C LIG 1 -2.552 3.231 1.236 0.00 0.00 +0.225 A ENDBRANCH 22 30 BRANCH 26 34 ATOM 34 C LIG 1 -5.782 0.814 -4.353 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -6.587 1.112 -5.134 0.00 0.00 -0.191 NA ENDBRANCH 26 34 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -1.384 -3.205 2.376 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -1.698 -4.626 1.965 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -0.386 -4.315 2.619 0.00 0.00 +0.010 C ENDBRANCH 5 36 TORSDOF 7