REMARK Name = BDB031136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.174 -0.015 1.242 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.042 -0.690 0.846 0.00 0.00 -0.287 N ATOM 3 C LIG 1 0.252 -0.430 1.473 0.00 0.00 +0.145 C ATOM 4 C LIG 1 1.077 -1.683 1.186 0.00 0.00 +0.063 C ATOM 5 C LIG 1 0.519 -2.176 -0.145 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.974 -1.866 -0.009 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.119 0.853 2.123 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.832 0.812 0.861 0.00 0.00 +0.129 A ATOM 9 N LIG 1 0.375 2.060 1.208 0.00 0.00 -0.346 N ATOM 10 H LIG 1 -0.386 2.235 1.857 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 1.085 2.978 0.493 0.00 0.00 +0.117 A ATOM 12 C LIG 1 1.971 2.257 -0.289 0.00 0.00 +0.143 A ATOM 13 N LIG 1 1.777 0.907 -0.052 0.00 0.00 -0.226 NA BRANCH 12 14 ATOM 14 C LIG 1 2.972 2.858 -1.193 0.00 0.00 +0.266 C ATOM 15 N LIG 1 3.790 2.038 -1.983 0.00 0.00 -0.295 N ATOM 16 C LIG 1 4.833 2.664 -2.778 0.00 0.00 +0.132 C ATOM 17 O LIG 1 3.093 4.085 -1.231 0.00 0.00 -0.268 OA BRANCH 15 18 ATOM 18 C LIG 1 3.593 0.605 -2.194 0.00 0.00 +0.142 C BRANCH 18 19 ATOM 19 C LIG 1 4.355 -0.307 -1.253 0.00 0.00 -0.030 A ATOM 20 C LIG 1 5.177 0.166 -0.219 0.00 0.00 +0.006 A ATOM 21 C LIG 1 5.842 -0.724 0.630 0.00 0.00 +0.020 A ATOM 22 C LIG 1 5.689 -2.096 0.454 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 6.502 -3.190 1.504 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 4.880 -2.587 -0.566 0.00 0.00 +0.020 A ATOM 25 C LIG 1 4.219 -1.697 -1.415 0.00 0.00 +0.006 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 0.780 -3.559 -0.313 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.356 -3.846 -1.139 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.516 -0.339 0.537 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -5.574 -1.615 3.449 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -4.704 -1.683 2.224 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -4.502 -0.464 1.615 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -4.601 0.350 2.212 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -4.210 -2.732 1.824 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -3.929 0.738 -0.518 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -2.881 0.822 -1.645 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -4.097 2.145 0.087 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -5.274 0.327 -1.159 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 8