REMARK Name = BDB001289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.091 -0.247 0.425 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.045 -0.483 1.404 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -0.909 -0.271 -0.269 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.221 -0.048 0.500 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.538 -0.138 -0.130 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.283 1.207 -0.054 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.152 1.843 1.356 0.00 0.00 +0.009 C ATOM 8 C LIG 1 1.552 0.886 2.384 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.202 0.361 1.903 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -0.872 -0.456 -1.482 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.381 -0.448 -0.250 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.787 0.802 -1.083 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -3.249 2.633 0.444 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -4.288 1.973 -0.337 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -4.643 2.645 -1.022 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.434 -0.910 0.781 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.833 -1.359 0.297 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.832 -0.209 0.115 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -8.265 -0.731 -0.044 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -8.346 -2.119 -0.685 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.187 -2.374 -1.637 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.824 -2.279 -0.939 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.777 1.083 -0.461 0.00 0.00 +0.154 C BRANCH 23 24 ATOM 24 C LIG 1 3.959 0.642 -1.911 0.00 0.00 +0.001 A ATOM 25 C LIG 1 3.918 1.559 -2.985 0.00 0.00 +0.065 A ATOM 26 CL LIG 1 3.678 3.253 -2.676 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 4.074 1.103 -4.306 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 4.029 2.169 -5.669 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 4.269 -0.256 -4.568 0.00 0.00 +0.021 A ATOM 30 C LIG 1 4.305 -1.169 -3.518 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.150 -0.724 -2.206 0.00 0.00 +0.008 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 4.414 0.169 0.452 0.00 0.00 -0.372 OA BRANCH 32 33 ATOM 33 C LIG 1 5.809 0.429 0.621 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 C LIG 1 6.374 -0.624 1.566 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 7.859 -0.401 1.823 0.00 0.00 +0.161 C BRANCH 35 36 ATOM 36 O LIG 1 8.416 -1.440 2.628 0.00 0.00 -0.383 OA ATOM 37 C LIG 1 8.127 -1.295 4.013 0.00 0.00 +0.193 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 6 23 TORSDOF 12