REMARK Name = BDB034690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.139 -2.514 1.308 0.00 0.00 -0.313 N ATOM 2 H LIG 1 0.629 -3.390 1.424 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.317 -1.378 1.460 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -1.036 -1.475 1.091 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -1.825 -0.347 1.198 0.00 0.00 +0.072 A ATOM 6 N LIG 1 -3.183 -0.154 0.904 0.00 0.00 -0.292 N ATOM 7 C LIG 1 -3.525 1.190 1.179 0.00 0.00 +0.330 A ATOM 8 N LIG 1 -2.347 1.806 1.652 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -2.228 3.178 2.050 0.00 0.00 +0.154 C ATOM 10 O LIG 1 -4.617 1.712 1.024 0.00 0.00 -0.246 OA ATOM 11 C LIG 1 -1.311 0.865 1.658 0.00 0.00 +0.070 A ATOM 12 C LIG 1 0.008 0.999 2.028 0.00 0.00 +0.030 A ATOM 13 C LIG 1 0.822 -0.137 1.920 0.00 0.00 +0.025 A BRANCH 6 14 ATOM 14 C LIG 1 -4.088 -1.147 0.381 0.00 0.00 +0.128 C BRANCH 14 15 ATOM 15 C LIG 1 -3.950 -1.352 -1.133 0.00 0.00 +0.036 C BRANCH 15 16 ATOM 16 C LIG 1 -4.315 -0.117 -1.976 0.00 0.00 +0.096 C ATOM 17 C LIG 1 -4.059 -0.385 -3.457 0.00 0.00 +0.019 C BRANCH 16 18 ATOM 18 C LIG 1 -5.774 0.263 -1.798 0.00 0.00 +0.310 C ATOM 19 O LIG 1 -6.663 -0.521 -1.491 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.948 1.587 -2.063 0.00 0.00 -0.468 OA ATOM 21 C LIG 1 -7.281 2.050 -1.847 0.00 0.00 +0.280 C ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 27 ATOM 22 C LIG 1 4.577 -1.771 0.132 0.00 0.00 +0.129 A ATOM 23 N LIG 1 5.294 -2.828 0.570 0.00 0.00 -0.229 NA ATOM 24 C LIG 1 4.620 -3.786 1.236 0.00 0.00 +0.149 A ATOM 25 CL LIG 1 5.641 -5.077 1.746 0.00 0.00 -0.061 Cl ATOM 26 C LIG 1 3.257 -3.748 1.502 0.00 0.00 +0.110 A ATOM 27 C LIG 1 2.521 -2.640 1.041 0.00 0.00 +0.054 A ATOM 28 C LIG 1 3.211 -1.636 0.347 0.00 0.00 +0.057 A BRANCH 22 31 ATOM 29 N LIG 1 4.974 0.586 -0.397 0.00 0.00 -0.309 N ATOM 30 H LIG 1 4.379 0.809 0.389 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.333 -0.732 -0.636 0.00 0.00 +0.263 C ATOM 32 O LIG 1 6.222 -1.050 -1.417 0.00 0.00 -0.269 OA BRANCH 29 33 ATOM 33 C LIG 1 5.684 1.681 -1.038 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 C LIG 1 7.047 1.957 -0.399 0.00 0.00 +0.107 C BRANCH 34 36 ATOM 35 C LIG 1 8.174 4.151 -1.426 0.00 0.00 +0.004 C ATOM 36 C LIG 1 7.665 3.166 -0.966 0.00 0.00 -0.104 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 22 31 BRANCH 26 37 ATOM 37 C LIG 1 2.621 -4.805 2.223 0.00 0.00 +0.104 C ATOM 38 N LIG 1 2.046 -5.638 2.789 0.00 0.00 -0.191 NA ENDBRANCH 26 37 ENDBRANCH 1 27 TORSDOF 12