REMARK Name = BDB038221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.839 -2.509 1.667 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.982 -1.090 1.364 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.316 -0.568 0.700 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.568 -0.778 1.472 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.379 -1.802 2.523 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.452 -2.983 2.158 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.227 -3.649 1.468 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.111 -4.965 1.898 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.447 -6.042 2.025 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.849 -5.381 2.235 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.762 -4.590 2.168 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.938 -3.326 1.752 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.143 -2.845 1.399 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.502 -3.182 1.057 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.227 -3.559 1.658 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.607 0.893 -0.932 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.663 1.757 -1.736 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -9.119 2.721 -2.356 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.307 1.419 -1.748 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -6.807 0.284 -1.040 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -7.699 -0.506 -0.307 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.240 -1.638 0.391 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -5.886 -2.003 0.394 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.012 -1.224 -0.362 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -5.459 -0.092 -1.060 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.119 -0.166 -0.267 0.00 0.00 +0.061 A BRANCH 16 27 ATOM 27 O LIG 1 -10.931 1.289 -0.961 0.00 0.00 -0.477 OA BRANCH 27 28 ATOM 28 C LIG 1 -11.875 0.689 -0.096 0.00 0.00 +0.324 C BRANCH 28 32 ATOM 29 C LIG 1 -14.315 -2.225 -0.218 0.00 0.00 +0.128 C ATOM 30 N LIG 1 -13.598 -1.028 0.146 0.00 0.00 -0.316 N ATOM 31 H LIG 1 -14.108 -0.307 0.641 0.00 0.00 +0.148 HD ATOM 32 C LIG 1 -12.444 -0.670 -0.532 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -11.919 -1.393 -1.375 0.00 0.00 -0.272 OA ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 16 27 BRANCH 19 34 ATOM 34 C LIG 1 -6.398 2.317 -2.468 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -5.671 3.313 -1.549 0.00 0.00 +0.181 C BRANCH 35 36 ATOM 36 O LIG 1 -6.548 4.162 -0.807 0.00 0.00 -0.381 OA ATOM 37 C LIG 1 -7.075 5.237 -1.573 0.00 0.00 +0.194 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 38 ATOM 38 C LIG 1 2.694 -1.125 0.584 0.00 0.00 +0.088 C BRANCH 38 39 ATOM 39 C LIG 1 3.125 0.038 -0.345 0.00 0.00 +0.006 C ATOM 40 C LIG 1 3.538 1.293 0.441 0.00 0.00 +0.024 C ATOM 41 C LIG 1 4.806 1.062 1.271 0.00 0.00 +0.105 C ATOM 42 N LIG 1 5.772 0.218 0.545 0.00 0.00 -0.329 N ATOM 43 C LIG 1 5.635 0.197 -0.908 0.00 0.00 +0.105 C ATOM 44 C LIG 1 4.278 -0.420 -1.269 0.00 0.00 +0.024 C BRANCH 42 45 ATOM 45 C LIG 1 7.011 0.051 1.155 0.00 0.00 +0.043 A ATOM 46 C LIG 1 8.260 0.439 0.671 0.00 0.00 +0.070 A ATOM 47 C LIG 1 8.704 1.202 -0.516 0.00 0.00 +0.256 C ATOM 48 N LIG 1 10.069 1.318 -0.447 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.570 0.668 0.638 0.00 0.00 +0.255 C ATOM 50 O LIG 1 11.729 0.507 0.969 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 8.001 1.674 -1.391 0.00 0.00 -0.269 OA ATOM 52 C LIG 1 9.427 0.150 1.380 0.00 0.00 +0.051 A ATOM 53 C LIG 1 9.445 -0.517 2.590 0.00 0.00 +0.014 A ATOM 54 C LIG 1 8.220 -0.903 3.110 0.00 0.00 +0.003 A ATOM 55 C LIG 1 7.034 -0.621 2.404 0.00 0.00 +0.024 A BRANCH 48 56 ATOM 56 C LIG 1 10.868 1.893 -1.520 0.00 0.00 +0.171 C ATOM 57 C LIG 1 11.422 0.767 -2.399 0.00 0.00 +0.240 C ATOM 58 O LIG 1 10.923 -0.355 -2.471 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 12.507 1.098 -3.181 0.00 0.00 -0.255 N ATOM 60 H LIG 1 12.874 0.355 -3.760 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 13.266 2.239 -3.123 0.00 0.00 +0.219 C ATOM 62 O LIG 1 14.295 2.352 -3.784 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 12.742 3.355 -2.249 0.00 0.00 +0.098 C ATOM 64 C LIG 1 11.999 2.800 -1.043 0.00 0.00 +0.041 C ENDBRANCH 48 56 ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 13