REMARK Name = BDB056070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.082 -0.022 -2.494 0.00 0.00 -0.296 N ATOM 2 H LIG 1 -0.256 0.306 -1.590 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 2.316 -2.032 -0.605 0.00 0.00 +0.196 A ATOM 4 N LIG 1 1.342 -1.161 -0.923 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.113 -0.931 -2.226 0.00 0.00 +0.129 A ATOM 6 C LIG 1 1.807 -1.593 -3.209 0.00 0.00 +0.084 A ATOM 7 C LIG 1 2.765 -2.468 -2.768 0.00 0.00 +0.135 A ATOM 8 CL LIG 1 3.712 -3.362 -3.886 0.00 0.00 -0.062 Cl ATOM 9 N LIG 1 3.050 -2.715 -1.486 0.00 0.00 -0.210 NA BRANCH 3 10 ATOM 10 S LIG 1 2.609 -2.315 1.124 0.00 0.00 -0.050 S BRANCH 10 14 ATOM 11 C LIG 1 6.904 -0.715 1.501 0.00 0.00 +0.033 A ATOM 12 C LIG 1 6.669 -2.022 1.058 0.00 0.00 +0.024 A ATOM 13 C LIG 1 5.364 -2.513 0.942 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.274 -1.700 1.261 0.00 0.00 +0.016 A ATOM 15 C LIG 1 4.506 -0.399 1.711 0.00 0.00 +0.017 A ATOM 16 C LIG 1 5.813 0.091 1.828 0.00 0.00 +0.024 A BRANCH 11 19 ATOM 17 O LIG 1 8.073 1.920 2.312 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 8.716 0.935 1.985 0.00 0.00 +0.220 C ATOM 19 N LIG 1 8.246 -0.297 1.589 0.00 0.00 -0.285 N ATOM 20 H LIG 1 8.948 -0.978 1.333 0.00 0.00 +0.155 HD BRANCH 18 21 ATOM 21 C LIG 1 10.204 1.021 1.956 0.00 0.00 +0.075 C ATOM 22 C LIG 1 10.950 1.447 3.199 0.00 0.00 +0.013 C ATOM 23 C LIG 1 11.066 0.034 2.710 0.00 0.00 +0.013 C ENDBRANCH 18 21 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 3 10 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.188 0.739 -3.583 0.00 0.00 +0.081 A ATOM 25 C LIG 1 -1.426 1.352 -3.930 0.00 0.00 +0.149 A ATOM 26 N LIG 1 -1.294 2.132 -5.012 0.00 0.00 -0.169 NA ATOM 27 N LIG 1 -0.011 1.993 -5.365 0.00 0.00 -0.282 N ATOM 28 H LIG 1 0.319 2.509 -6.175 0.00 0.00 +0.188 HD ATOM 29 C LIG 1 0.697 1.163 -4.545 0.00 0.00 +0.129 A BRANCH 25 30 ATOM 30 C LIG 1 -2.812 1.159 -3.209 0.00 0.00 +0.161 A ATOM 31 N LIG 1 -3.031 0.264 -2.192 0.00 0.00 -0.337 N ATOM 32 H LIG 1 -2.349 -0.384 -1.831 0.00 0.00 +0.167 HD ATOM 33 C LIG 1 -4.341 0.355 -1.802 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -4.875 1.323 -2.642 0.00 0.00 +0.090 A ATOM 35 C LIG 1 -6.227 1.669 -2.515 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -6.996 1.021 -1.539 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -6.439 0.043 -0.696 0.00 0.00 -0.031 A ATOM 38 C LIG 1 -5.083 -0.311 -0.822 0.00 0.00 +0.032 A ATOM 39 N LIG 1 -3.925 1.800 -3.509 0.00 0.00 -0.226 NA BRANCH 37 40 ATOM 40 C LIG 1 -7.308 -0.641 0.344 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 N LIG 1 -7.882 0.290 1.327 0.00 0.00 -0.294 NA ATOM 42 C LIG 1 -6.830 0.952 2.133 0.00 0.00 +0.113 C ATOM 43 C LIG 1 -7.365 1.429 3.491 0.00 0.00 +0.175 C ATOM 44 O LIG 1 -7.800 0.344 4.323 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -8.299 -0.772 3.575 0.00 0.00 +0.175 C ATOM 46 C LIG 1 -8.868 -0.378 2.203 0.00 0.00 +0.113 C ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 25 30 ENDBRANCH 1 24 TORSDOF 9