REMARK Name = BDB017623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.735 0.611 -0.164 0.00 0.00 -0.327 N ATOM 2 C LIG 1 1.655 2.004 0.352 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.251 2.616 0.132 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.139 2.653 -1.287 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.303 1.458 -2.028 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.674 0.257 -1.131 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.718 -0.742 -0.623 0.00 0.00 +0.055 A ATOM 8 C LIG 1 4.876 -0.705 -1.734 0.00 0.00 +0.055 A ATOM 9 CL LIG 1 5.374 -1.240 -3.299 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 3.553 -0.259 -1.591 0.00 0.00 +0.044 A ATOM 11 C LIG 1 3.047 0.161 -0.352 0.00 0.00 +0.031 A ATOM 12 C LIG 1 3.921 0.116 0.749 0.00 0.00 +0.024 A ATOM 13 C LIG 1 5.240 -0.328 0.623 0.00 0.00 +0.016 A BRANCH 7 16 ATOM 14 N LIG 1 7.441 -2.269 0.073 0.00 0.00 -0.312 N ATOM 15 H LIG 1 6.723 -2.706 0.637 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 7.122 -1.189 -0.722 0.00 0.00 +0.245 C ATOM 17 O LIG 1 7.912 -0.598 -1.445 0.00 0.00 -0.270 OA BRANCH 14 19 ATOM 18 C LIG 1 9.653 -2.060 1.110 0.00 0.00 +0.024 C ATOM 19 C LIG 1 8.782 -2.809 0.117 0.00 0.00 +0.101 C ENDBRANCH 14 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -1.520 3.072 -1.534 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -2.611 2.143 -1.042 0.00 0.00 -0.031 A ATOM 22 C LIG 1 -3.147 2.289 0.245 0.00 0.00 +0.031 A ATOM 23 C LIG 1 -4.152 1.428 0.697 0.00 0.00 +0.051 A ATOM 24 C LIG 1 -4.647 0.393 -0.110 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -5.699 -0.497 0.438 0.00 0.00 +0.045 A ATOM 26 N LIG 1 -6.137 -1.585 -0.313 0.00 0.00 -0.343 N ATOM 27 H LIG 1 -5.421 -1.960 -0.930 0.00 0.00 +0.146 HD ATOM 28 C LIG 1 -6.965 -2.623 0.291 0.00 0.00 +0.102 C ATOM 29 C LIG 1 -7.990 -1.979 1.216 0.00 0.00 +0.023 C ATOM 30 C LIG 1 -7.302 -1.091 2.256 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -6.207 -0.245 1.662 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -5.691 0.870 2.501 0.00 0.00 +0.254 A ATOM 33 O LIG 1 -6.137 1.099 3.622 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -4.134 0.275 -1.408 0.00 0.00 +0.012 A ATOM 35 N LIG 1 -4.681 1.623 1.976 0.00 0.00 -0.322 N ATOM 36 H LIG 1 -4.347 2.375 2.563 0.00 0.00 +0.169 HD ATOM 37 C LIG 1 -3.129 1.137 -1.867 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5