REMARK Name = BDB037947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.221 -1.738 0.361 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.870 -1.889 0.907 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.186 -1.170 0.031 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.193 0.185 -0.420 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 -1.454 0.645 0.185 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -2.595 -0.375 -0.058 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.290 -3.489 -1.993 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.603 -4.681 -2.166 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.104 -5.913 -3.262 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.453 -4.825 -1.431 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.979 -3.882 -0.592 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.681 -2.744 -0.478 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.834 -2.545 -1.142 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.500 -3.279 -2.707 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.409 -3.649 -3.649 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -8.737 1.227 -0.028 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.559 1.597 -1.244 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -10.413 2.481 -1.142 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.328 0.899 -2.426 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -10.125 1.246 -3.593 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -8.358 -0.142 -2.514 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -7.591 -0.456 -1.387 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.632 -1.482 -1.446 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.412 -2.210 -2.621 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -7.210 -1.909 -3.731 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -8.160 -0.883 -3.686 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -7.812 0.258 -0.129 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -9.059 1.926 1.119 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 -8.547 1.543 2.380 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 -10.430 -0.270 2.373 0.00 0.00 +0.089 C ATOM 31 C LIG 1 -9.298 0.420 3.094 0.00 0.00 +0.167 C ATOM 32 O LIG 1 -8.970 0.067 4.231 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 0.877 1.192 -0.443 0.00 0.00 +0.060 C ATOM 34 C LIG 1 1.966 0.814 -1.462 0.00 0.00 +0.038 C ATOM 35 C LIG 1 3.134 1.789 -1.357 0.00 0.00 +0.106 C ATOM 36 N LIG 1 3.752 1.745 -0.021 0.00 0.00 -0.330 N ATOM 37 C LIG 1 2.939 1.185 1.073 0.00 0.00 +0.106 C ATOM 38 C LIG 1 1.472 1.579 0.928 0.00 0.00 +0.038 C BRANCH 36 39 ATOM 39 C LIG 1 5.087 1.308 0.055 0.00 0.00 +0.030 A ATOM 40 C LIG 1 5.952 1.966 0.947 0.00 0.00 +0.037 A ATOM 41 C LIG 1 7.256 1.517 1.041 0.00 0.00 +0.051 A ATOM 42 C LIG 1 8.366 1.995 1.860 0.00 0.00 +0.255 C ATOM 43 N LIG 1 9.430 1.172 1.599 0.00 0.00 -0.222 N ATOM 44 C LIG 1 9.122 0.241 0.645 0.00 0.00 +0.254 C ATOM 45 O LIG 1 9.831 -0.608 0.140 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 8.303 2.938 2.625 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 7.717 0.449 0.297 0.00 0.00 +0.050 A ATOM 48 C LIG 1 6.904 -0.227 -0.588 0.00 0.00 +0.015 A ATOM 49 C LIG 1 5.578 0.211 -0.700 0.00 0.00 +0.024 A BRANCH 43 50 ATOM 50 C LIG 1 10.763 1.416 2.128 0.00 0.00 +0.171 C ATOM 51 C LIG 1 11.614 2.111 1.058 0.00 0.00 +0.240 C ATOM 52 O LIG 1 11.149 2.726 0.100 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 12.975 2.066 1.263 0.00 0.00 -0.255 N ATOM 54 H LIG 1 13.541 2.538 0.570 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.663 1.320 2.189 0.00 0.00 +0.219 C ATOM 56 O LIG 1 14.889 1.323 2.216 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 12.833 0.568 3.205 0.00 0.00 +0.098 C ATOM 58 C LIG 1 11.481 0.167 2.631 0.00 0.00 +0.041 C ENDBRANCH 43 50 ENDBRANCH 36 39 ENDBRANCH 4 33 TORSDOF 9