REMARK Name = BDB001286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.512 0.770 0.002 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -1.008 -0.009 -0.389 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -0.994 2.004 -0.305 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.390 2.035 -0.417 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.266 0.929 -0.020 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.765 1.249 -0.136 0.00 0.00 +0.040 C ATOM 7 C LIG 1 3.096 2.584 0.561 0.00 0.00 +0.009 C ATOM 8 C LIG 1 2.041 3.673 0.344 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.035 3.305 -0.737 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.704 2.995 -0.446 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.966 0.563 0.149 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.212 -0.680 1.036 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -2.411 -1.859 2.991 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -2.474 -0.581 2.304 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -1.539 -0.221 2.111 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.610 0.462 -1.252 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.133 0.246 -1.384 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.562 -1.225 -1.311 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.022 -1.408 -1.744 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.897 -0.178 -1.495 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.424 0.621 -0.290 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.985 1.124 -0.451 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.618 0.079 0.419 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 5.099 0.275 0.141 0.00 0.00 -0.017 A ATOM 25 C LIG 1 5.978 0.599 1.187 0.00 0.00 +0.026 A ATOM 26 C LIG 1 7.337 0.786 0.932 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 8.399 1.179 2.227 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 7.840 0.657 -0.360 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.978 0.338 -1.407 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.617 0.149 -1.158 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 3.199 -1.135 -0.224 0.00 0.00 -0.372 OA BRANCH 31 32 ATOM 32 C LIG 1 2.923 -2.218 0.667 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 C LIG 1 4.186 -2.884 1.209 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 5.005 -3.553 0.112 0.00 0.00 +0.158 C BRANCH 34 35 ATOM 35 O LIG 1 4.292 -4.676 -0.391 0.00 0.00 -0.395 OA ATOM 36 H LIG 1 4.832 -5.052 -1.109 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 6 23 TORSDOF 12