REMARK Name = BDB054632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.748 -0.228 1.764 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.135 -0.701 2.566 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -0.384 -0.073 1.794 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.293 -1.077 2.464 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.735 -0.950 2.658 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.507 -2.070 1.931 0.00 0.00 +0.040 C ATOM 7 C LIG 1 1.773 -3.429 2.045 0.00 0.00 +0.009 C ATOM 8 C LIG 1 0.729 -3.429 3.159 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.310 -2.337 2.903 0.00 0.00 +0.109 C ATOM 10 O LIG 1 0.177 0.875 1.252 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.610 0.789 1.146 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -2.746 2.016 2.092 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -3.443 4.305 2.382 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.309 3.202 1.438 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -2.679 3.487 0.686 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.955 0.118 0.792 0.00 0.00 +0.029 C BRANCH 16 17 ATOM 17 C LIG 1 -4.917 0.913 -0.106 0.00 0.00 +0.017 C ATOM 18 C LIG 1 -6.195 0.109 -0.374 0.00 0.00 +0.163 C ATOM 19 O LIG 1 -7.184 0.841 -1.102 0.00 0.00 -0.379 OA ATOM 20 C LIG 1 -6.678 1.877 -1.944 0.00 0.00 +0.160 C ATOM 21 C LIG 1 -5.326 1.528 -2.542 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -4.281 1.316 -1.447 0.00 0.00 +0.008 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.793 -1.681 0.458 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 3.644 -2.715 -0.261 0.00 0.00 -0.017 A ATOM 25 C LIG 1 3.084 -3.514 -1.271 0.00 0.00 +0.026 A ATOM 26 C LIG 1 3.864 -4.465 -1.929 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 3.159 -5.441 -3.159 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 5.206 -4.633 -1.598 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.775 -3.843 -0.600 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.999 -2.891 0.063 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 3.506 -0.434 0.458 0.00 0.00 -0.370 OA BRANCH 31 32 ATOM 32 C LIG 1 3.232 0.351 -0.706 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 C LIG 1 3.936 1.700 -0.568 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 N LIG 1 3.607 2.614 -1.638 0.00 0.00 -0.279 N ATOM 35 H LIG 1 2.818 3.240 -1.546 0.00 0.00 +0.152 HD ATOM 36 C LIG 1 4.161 2.521 -2.877 0.00 0.00 +0.400 C ATOM 37 O LIG 1 5.040 1.738 -3.203 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 3.568 3.424 -3.695 0.00 0.00 -0.454 OA ATOM 39 C LIG 1 4.065 3.401 -5.034 0.00 0.00 +0.282 C ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 6 23 TORSDOF 12