REMARK Name = BDB034705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.359 -2.054 0.855 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -1.025 -2.166 1.614 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.872 -1.262 -0.198 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.261 -1.030 -0.232 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.781 -0.297 -1.281 0.00 0.00 +0.072 A ATOM 6 N LIG 1 -4.101 0.091 -1.550 0.00 0.00 -0.292 N ATOM 7 C LIG 1 -4.118 0.871 -2.729 0.00 0.00 +0.330 A ATOM 8 N LIG 1 -2.787 0.907 -3.194 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -2.327 1.601 -4.361 0.00 0.00 +0.154 C ATOM 10 O LIG 1 -5.090 1.411 -3.233 0.00 0.00 -0.246 OA ATOM 11 C LIG 1 -1.973 0.199 -2.301 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -0.617 -0.029 -2.320 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -0.076 -0.776 -1.262 0.00 0.00 +0.025 A BRANCH 6 14 ATOM 14 C LIG 1 -5.242 -0.150 -0.700 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -5.389 0.938 0.367 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -6.526 0.677 1.370 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -6.539 1.782 2.432 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -7.896 0.586 0.694 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -6.263 -0.564 2.030 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -6.973 -0.713 2.679 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 23 ATOM 21 C LIG 1 3.240 -1.761 1.223 0.00 0.00 +0.253 A ATOM 22 N LIG 1 1.985 -1.544 0.770 0.00 0.00 -0.194 NA ATOM 23 C LIG 1 0.966 -2.223 1.331 0.00 0.00 +0.147 A ATOM 24 C LIG 1 1.202 -3.143 2.350 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 -0.052 -4.041 3.113 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 2.510 -3.300 2.754 0.00 0.00 +0.138 A ATOM 27 N LIG 1 3.546 -2.626 2.215 0.00 0.00 -0.217 NA BRANCH 21 30 ATOM 28 C LIG 1 6.354 -0.274 0.116 0.00 0.00 +0.097 A ATOM 29 C LIG 1 5.657 -1.129 0.944 0.00 0.00 +0.132 A ATOM 30 N LIG 1 4.321 -1.038 0.609 0.00 0.00 -0.205 N ATOM 31 N LIG 1 4.130 -0.153 -0.414 0.00 0.00 -0.171 NA ATOM 32 C LIG 1 5.354 0.296 -0.696 0.00 0.00 +0.149 A BRANCH 28 33 ATOM 33 C LIG 1 7.784 -0.045 0.115 0.00 0.00 +0.342 C ATOM 34 O LIG 1 8.553 -0.609 0.883 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 8.157 0.863 -0.831 0.00 0.00 -0.461 OA BRANCH 35 37 ATOM 36 C LIG 1 9.924 2.248 0.076 0.00 0.00 +0.048 C ATOM 37 C LIG 1 9.561 1.149 -0.904 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 21 30 ENDBRANCH 1 23 TORSDOF 10