REMARK Name = BDB054033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.140 1.499 -1.076 0.00 0.00 +0.043 A ATOM 2 N LIG 1 1.671 0.263 -0.763 0.00 0.00 -0.260 N ATOM 3 N LIG 1 2.532 0.314 0.282 0.00 0.00 -0.133 NA ATOM 4 C LIG 1 2.629 1.612 0.552 0.00 0.00 +0.234 A ATOM 5 C LIG 1 1.787 2.394 -0.245 0.00 0.00 +0.091 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.082 1.763 -2.099 0.00 0.00 +0.058 C BRANCH 6 7 ATOM 7 C LIG 1 -1.306 1.939 -1.481 0.00 0.00 +0.047 C BRANCH 7 8 ATOM 8 C LIG 1 -1.804 0.682 -0.771 0.00 0.00 +0.229 C BRANCH 8 9 ATOM 9 O LIG 1 -3.145 0.905 -0.346 0.00 0.00 -0.488 OA BRANCH 9 11 ATOM 10 C LIG 1 -3.374 -1.425 0.490 0.00 0.00 +0.162 A ATOM 11 C LIG 1 -3.874 -0.182 0.066 0.00 0.00 +0.166 A ATOM 12 C LIG 1 -5.271 0.030 0.075 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -6.134 -1.008 0.466 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -5.624 -2.249 0.839 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.249 -2.459 0.846 0.00 0.00 +0.049 A BRANCH 10 17 ATOM 16 C LIG 1 -1.572 -1.682 1.896 0.00 0.00 +0.277 C ATOM 17 O LIG 1 -2.030 -1.692 0.540 0.00 0.00 -0.491 OA ENDBRANCH 10 17 BRANCH 12 18 ATOM 18 C LIG 1 -5.857 1.368 -0.324 0.00 0.00 +0.159 C BRANCH 18 19 ATOM 19 C LIG 1 -5.652 2.447 0.710 0.00 0.00 +0.309 C ATOM 20 O LIG 1 -5.365 2.324 1.889 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -5.891 3.679 0.205 0.00 0.00 -0.480 OA ATOM 22 H LIG 1 -5.732 4.270 0.970 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 2 23 ATOM 23 C LIG 1 1.351 -1.044 -1.331 0.00 0.00 +0.180 C BRANCH 23 24 ATOM 24 C LIG 1 2.577 -1.743 -1.877 0.00 0.00 -0.008 A ATOM 25 C LIG 1 3.094 -1.490 -3.157 0.00 0.00 +0.047 A ATOM 26 CL LIG 1 2.334 -0.385 -4.247 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 4.248 -2.138 -3.603 0.00 0.00 +0.040 A ATOM 28 C LIG 1 4.899 -3.045 -2.772 0.00 0.00 +0.042 A ATOM 29 CL LIG 1 6.319 -3.842 -3.322 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 4.409 -3.310 -1.498 0.00 0.00 +0.020 A ATOM 31 C LIG 1 3.256 -2.661 -1.052 0.00 0.00 +0.008 A ENDBRANCH 23 24 ENDBRANCH 2 23 BRANCH 4 32 ATOM 32 O LIG 1 3.442 2.084 1.522 0.00 0.00 -0.473 OA BRANCH 32 33 ATOM 33 C LIG 1 4.264 1.113 2.178 0.00 0.00 +0.169 C ATOM 34 C LIG 1 3.524 0.532 3.380 0.00 0.00 +0.051 C ATOM 35 C LIG 1 5.518 1.851 2.645 0.00 0.00 +0.051 C ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 13