REMARK Name = BDB038604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.173 -0.832 -0.096 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.235 -1.956 0.639 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.424 -2.558 0.882 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.605 -2.022 0.383 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.581 -0.835 -0.352 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -3.332 -0.252 -0.604 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.518 1.070 -0.746 0.00 0.00 -0.033 A ATOM 8 C LIG 1 2.714 0.104 -0.124 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.349 0.161 -0.341 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.296 -0.718 0.185 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.912 -0.246 -0.334 0.00 0.00 -0.248 N ATOM 12 C LIG 1 -0.718 0.918 -1.177 0.00 0.00 +0.151 C ATOM 13 O LIG 1 0.555 -1.639 0.936 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 0.756 1.131 -1.141 0.00 0.00 -0.018 A ATOM 15 C LIG 1 1.528 2.096 -1.760 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.912 2.063 -1.555 0.00 0.00 +0.005 A BRANCH 7 17 ATOM 17 C LIG 1 5.020 1.067 -0.534 0.00 0.00 +0.119 C BRANCH 17 19 ATOM 18 C LIG 1 5.623 -0.244 -2.489 0.00 0.00 +0.105 C ATOM 19 N LIG 1 5.782 1.028 -1.784 0.00 0.00 -0.298 NA BRANCH 19 20 ATOM 20 C LIG 1 7.197 1.427 -1.627 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 8.105 0.595 -0.683 0.00 0.00 +0.079 C ATOM 22 C LIG 1 9.559 1.174 -0.627 0.00 0.00 +0.036 C ATOM 23 C LIG 1 9.177 1.916 0.661 0.00 0.00 +0.006 C ATOM 24 C LIG 1 8.035 0.905 0.849 0.00 0.00 +0.036 C BRANCH 21 25 ATOM 25 O LIG 1 8.066 -0.811 -1.026 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 8.662 -1.254 -0.399 0.00 0.00 +0.210 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 -5.826 -0.204 -0.836 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -6.901 0.145 0.021 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -8.072 0.708 -0.518 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -8.177 0.952 -1.884 0.00 0.00 +0.042 A ATOM 31 CL LIG 1 -9.609 1.656 -2.522 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -7.128 0.628 -2.736 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -5.966 0.052 -2.216 0.00 0.00 +0.010 A BRANCH 28 34 ATOM 34 C LIG 1 -6.877 -0.085 1.466 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -6.041 0.502 2.383 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -5.040 1.511 2.171 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -6.364 -0.031 3.594 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -7.358 -0.874 3.451 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -7.691 -0.897 2.118 0.00 0.00 -0.129 NA ENDBRANCH 28 34 ENDBRANCH 5 27 BRANCH 3 40 ATOM 40 C LIG 1 -3.435 -3.825 1.702 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -2.682 -3.875 3.012 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.181 -3.876 3.016 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 9