REMARK Name = BDB037972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.410 -2.011 -2.567 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.059 -2.242 -1.189 0.00 0.00 +0.130 C ATOM 3 C LIG 1 1.018 -2.876 -0.269 0.00 0.00 +0.111 C ATOM 4 N LIG 1 1.701 -4.065 -0.845 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 1.502 -5.272 -0.052 0.00 0.00 +0.105 C ATOM 6 C LIG 1 1.388 -4.282 -2.262 0.00 0.00 +0.103 C ATOM 7 C LIG 1 1.417 -2.965 -3.070 0.00 0.00 +0.123 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 -2.731 -0.738 -3.775 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -2.650 -0.997 -5.140 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 -3.927 -0.656 -6.247 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 -1.480 -1.559 -5.579 0.00 0.00 +0.137 A ATOM 12 N LIG 1 -0.455 -1.875 -4.760 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 -0.600 -1.638 -3.446 0.00 0.00 +0.220 A ATOM 14 N LIG 1 -1.709 -1.063 -2.946 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 -3.939 -0.206 -3.258 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -4.562 0.112 -3.999 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 -8.028 1.520 0.940 0.00 0.00 +0.186 A ATOM 18 C LIG 1 -7.077 1.651 2.107 0.00 0.00 +0.293 A ATOM 19 O LIG 1 -7.530 1.943 3.218 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 -5.722 1.426 1.874 0.00 0.00 -0.308 N ATOM 21 C LIG 1 -4.800 1.578 2.988 0.00 0.00 +0.152 C ATOM 22 C LIG 1 -5.230 1.027 0.598 0.00 0.00 +0.052 A ATOM 23 C LIG 1 -6.127 0.894 -0.467 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.666 0.504 -1.736 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -4.309 0.240 -1.978 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -3.430 0.351 -0.897 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -3.878 0.752 0.368 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -7.549 1.159 -0.263 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 -9.352 1.798 1.227 0.00 0.00 -0.479 OA BRANCH 29 30 ATOM 30 C LIG 1 -10.313 1.685 0.190 0.00 0.00 +0.303 C BRANCH 30 32 ATOM 31 C LIG 1 -12.057 1.735 2.106 0.00 0.00 +0.089 C ATOM 32 C LIG 1 -11.686 2.103 0.693 0.00 0.00 +0.167 C ATOM 33 O LIG 1 -12.488 2.666 -0.050 0.00 0.00 -0.294 OA ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 15 25 ENDBRANCH 8 15 ENDBRANCH 1 13 BRANCH 3 34 ATOM 34 C LIG 1 2.090 -1.828 0.112 0.00 0.00 +0.249 C BRANCH 34 35 ATOM 35 O LIG 1 2.802 -2.306 1.265 0.00 0.00 -0.490 OA BRANCH 35 36 ATOM 36 C LIG 1 3.997 -1.713 1.564 0.00 0.00 +0.121 A ATOM 37 C LIG 1 4.501 -0.550 0.972 0.00 0.00 +0.059 A ATOM 38 C LIG 1 5.741 -0.110 1.403 0.00 0.00 +0.053 A ATOM 39 C LIG 1 6.529 1.046 0.982 0.00 0.00 +0.255 C ATOM 40 N LIG 1 7.695 1.010 1.701 0.00 0.00 -0.222 N ATOM 41 C LIG 1 7.702 -0.027 2.596 0.00 0.00 +0.255 C ATOM 42 O LIG 1 8.552 -0.325 3.413 0.00 0.00 -0.270 OA ATOM 43 O LIG 1 6.160 1.864 0.159 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 6.458 -0.765 2.389 0.00 0.00 +0.050 A ATOM 45 C LIG 1 5.980 -1.903 3.004 0.00 0.00 +0.017 A ATOM 46 C LIG 1 4.732 -2.376 2.576 0.00 0.00 +0.046 A BRANCH 40 47 ATOM 47 C LIG 1 8.712 2.049 1.681 0.00 0.00 +0.171 C ATOM 48 C LIG 1 8.165 3.293 2.385 0.00 0.00 +0.240 C ATOM 49 O LIG 1 7.306 3.256 3.266 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 8.743 4.490 2.026 0.00 0.00 -0.255 N ATOM 51 H LIG 1 8.380 5.309 2.490 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 9.698 4.714 1.066 0.00 0.00 +0.219 C ATOM 53 O LIG 1 10.103 5.848 0.829 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 10.258 3.495 0.374 0.00 0.00 +0.098 C ATOM 55 C LIG 1 9.219 2.390 0.282 0.00 0.00 +0.041 C ENDBRANCH 40 47 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 3 34 TORSDOF 10