REMARK Name = BDB046306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.150 0.406 -1.992 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.475 -1.027 -1.963 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.160 -1.532 -2.578 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.225 -1.355 -1.023 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.318 0.656 -1.511 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.488 0.023 -0.235 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.135 0.568 0.261 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.354 0.092 -2.506 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.813 0.588 -2.358 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.250 0.564 -0.896 0.00 0.00 +0.216 C ATOM 11 N LIG 1 4.900 -0.591 -0.523 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.253 -1.198 -1.250 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 3.954 1.455 -0.104 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 5.422 -0.782 0.820 0.00 0.00 +0.110 C BRANCH 14 15 ATOM 15 C LIG 1 5.177 -2.205 1.381 0.00 0.00 -0.015 C ATOM 16 C LIG 1 5.908 -3.259 0.526 0.00 0.00 +0.013 C ATOM 17 C LIG 1 3.665 -2.523 1.351 0.00 0.00 +0.013 C BRANCH 15 18 ATOM 18 C LIG 1 5.634 -2.285 2.870 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C LIG 1 7.085 -1.963 3.155 0.00 0.00 -0.045 A ATOM 20 C LIG 1 7.472 -0.655 3.484 0.00 0.00 +0.023 A ATOM 21 C LIG 1 8.811 -0.361 3.743 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 9.271 1.251 4.136 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 9.779 -1.361 3.684 0.00 0.00 +0.020 A ATOM 24 C LIG 1 9.403 -2.666 3.368 0.00 0.00 +0.002 A ATOM 25 C LIG 1 8.064 -2.965 3.108 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 26 ATOM 26 C LIG 1 4.130 1.921 -3.091 0.00 0.00 -0.005 C ATOM 27 C LIG 1 3.252 3.118 -2.732 0.00 0.00 +0.008 C ATOM 28 C LIG 1 5.610 2.299 -2.941 0.00 0.00 +0.008 C ENDBRANCH 9 26 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 29 ATOM 29 C LIG 1 -1.135 1.192 -1.102 0.00 0.00 +0.025 C BRANCH 29 30 ATOM 30 C LIG 1 -2.653 1.175 -1.437 0.00 0.00 -0.003 C BRANCH 30 31 ATOM 31 C LIG 1 -3.073 1.734 -2.833 0.00 0.00 -0.014 C ATOM 32 C LIG 1 -2.934 0.776 -4.020 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -2.386 3.064 -3.157 0.00 0.00 +0.007 C ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 -3.312 -0.182 -1.076 0.00 0.00 +0.039 C BRANCH 34 39 ATOM 35 C LIG 1 -6.634 0.639 0.634 0.00 0.00 +0.162 A ATOM 36 C LIG 1 -7.561 0.134 -0.299 0.00 0.00 +0.162 A ATOM 37 C LIG 1 -7.100 -0.466 -1.476 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -5.729 -0.571 -1.728 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -4.800 -0.076 -0.810 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -5.264 0.522 0.372 0.00 0.00 +0.053 A BRANCH 36 41 ATOM 41 O LIG 1 -8.889 0.288 0.021 0.00 0.00 -0.491 OA ATOM 42 C LIG 1 -9.840 -0.370 -0.801 0.00 0.00 +0.277 C ENDBRANCH 36 41 BRANCH 35 43 ATOM 43 O LIG 1 -7.169 1.207 1.761 0.00 0.00 -0.488 OA BRANCH 43 44 ATOM 44 C LIG 1 -6.316 1.850 2.701 0.00 0.00 +0.231 C BRANCH 44 45 ATOM 45 C LIG 1 -5.758 0.899 3.764 0.00 0.00 +0.069 C BRANCH 45 46 ATOM 46 C LIG 1 -6.848 0.107 4.481 0.00 0.00 +0.163 C BRANCH 46 48 ATOM 47 C LIG 1 -8.301 -1.732 4.224 0.00 0.00 +0.193 C ATOM 48 O LIG 1 -7.140 -1.076 3.741 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 34 39 ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 22