REMARK Name = BDB029735 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.811 1.099 -0.653 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -1.133 -0.052 -0.221 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.189 0.253 -0.310 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.513 -0.316 0.009 0.00 0.00 +0.167 C ATOM 5 N LIG 1 2.379 0.831 -0.379 0.00 0.00 -0.251 N ATOM 6 C LIG 1 1.644 1.966 -0.807 0.00 0.00 +0.272 C ATOM 7 O LIG 1 2.040 3.095 -1.050 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.268 1.529 -0.774 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.954 2.050 -1.017 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.788 0.832 -0.189 0.00 0.00 +0.060 A ATOM 11 C LIG 1 4.692 1.358 -1.154 0.00 0.00 +0.066 A ATOM 12 CL LIG 1 4.195 1.820 -2.748 0.00 0.00 -0.081 Cl ATOM 13 C LIG 1 6.075 1.377 -0.917 0.00 0.00 +0.071 A ATOM 14 C LIG 1 6.532 0.848 0.268 0.00 0.00 +0.168 A ATOM 15 O LIG 1 7.831 0.774 0.659 0.00 0.00 -0.453 OA ATOM 16 C LIG 1 7.694 0.141 1.948 0.00 0.00 +0.466 C ATOM 17 O LIG 1 6.325 -0.176 2.284 0.00 0.00 -0.453 OA ATOM 18 C LIG 1 5.675 0.304 1.190 0.00 0.00 +0.168 A ATOM 19 C LIG 1 4.309 0.273 0.992 0.00 0.00 +0.074 A ENDBRANCH 5 10 BRANCH 1 23 ATOM 20 C LIG 1 -5.934 1.604 -0.978 0.00 0.00 +0.321 A ATOM 21 N LIG 1 -5.453 1.401 0.258 0.00 0.00 -0.159 NA ATOM 22 C LIG 1 -4.115 1.254 0.352 0.00 0.00 +0.231 A ATOM 23 C LIG 1 -3.256 1.262 -0.734 0.00 0.00 +0.097 A ATOM 24 C LIG 1 -3.870 1.503 -1.944 0.00 0.00 +0.133 A ATOM 25 N LIG 1 -5.202 1.658 -2.097 0.00 0.00 -0.202 NA BRANCH 20 27 ATOM 26 C LIG 1 -8.025 1.813 0.042 0.00 0.00 +0.280 C ATOM 27 O LIG 1 -7.290 1.754 -1.172 0.00 0.00 -0.466 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 -3.561 1.045 1.605 0.00 0.00 -0.479 OA ATOM 29 C LIG 1 -4.476 1.267 2.673 0.00 0.00 +0.279 C ENDBRANCH 22 28 ENDBRANCH 1 23 BRANCH 4 30 ATOM 30 C LIG 1 1.897 -1.546 -0.771 0.00 0.00 +0.018 A ATOM 31 S LIG 1 1.848 -1.585 -2.496 0.00 0.00 -0.079 S ATOM 32 C LIG 1 2.409 -3.177 -2.534 0.00 0.00 +0.078 A ATOM 33 CL LIG 1 2.625 -3.972 -4.039 0.00 0.00 -0.076 Cl ATOM 34 C LIG 1 2.648 -3.703 -1.292 0.00 0.00 +0.028 A ATOM 35 C LIG 1 2.354 -2.755 -0.266 0.00 0.00 +0.015 A ENDBRANCH 4 30 BRANCH 2 36 ATOM 36 C LIG 1 -1.747 -1.304 0.213 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -1.215 -1.794 1.560 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -1.667 -2.390 -0.858 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6