REMARK Name = BDB061141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.081 -0.256 0.132 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.301 -1.654 0.185 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.196 -2.509 0.270 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.101 -1.992 0.312 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.314 -0.606 0.265 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.783 0.262 0.174 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.635 -2.129 0.142 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.042 -2.809 1.395 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.383 -3.551 1.194 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.366 -4.586 0.137 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.310 -5.935 0.693 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.258 -4.371 -0.821 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.958 -2.881 -1.099 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.639 -0.100 0.310 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.714 -0.928 0.399 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.815 -0.191 0.431 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.446 1.128 0.358 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.072 1.204 0.280 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.396 2.231 0.368 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.704 1.824 0.478 0.00 0.00 -0.309 N ATOM 21 H LIG 1 5.873 0.843 0.675 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.051 3.405 0.288 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.809 2.739 0.661 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 C LIG 1 8.045 2.391 -0.192 0.00 0.00 +0.103 C BRANCH 24 25 ATOM 25 N LIG 1 8.521 1.009 0.014 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 9.998 0.945 -0.064 0.00 0.00 +0.112 C ATOM 27 C LIG 1 10.489 -0.487 -0.317 0.00 0.00 +0.175 C ATOM 28 O LIG 1 10.076 -0.994 -1.592 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 8.862 -0.398 -2.067 0.00 0.00 +0.175 C ATOM 30 C LIG 1 7.917 0.042 -0.935 0.00 0.00 +0.112 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 32 ATOM 31 C LIG 1 -3.349 1.903 -0.041 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -3.244 0.535 0.029 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.085 -0.038 -0.023 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 -2.434 2.715 0.037 0.00 0.00 -0.270 OA BRANCH 31 39 ATOM 35 C LIG 1 -8.028 2.087 -2.074 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -6.980 2.520 -1.087 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -5.686 1.964 -1.069 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -5.275 0.760 -2.248 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -4.738 2.423 -0.136 0.00 0.00 +0.057 A ATOM 40 C LIG 1 -5.071 3.453 0.761 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -6.358 3.985 0.788 0.00 0.00 +0.061 A ATOM 42 C LIG 1 -7.282 3.534 -0.166 0.00 0.00 +0.148 A ATOM 43 F LIG 1 -8.505 4.091 -0.180 0.00 0.00 -0.203 F BRANCH 41 44 ATOM 44 N LIG 1 -6.646 5.090 1.600 0.00 0.00 -0.356 N ATOM 45 H LIG 1 -6.114 5.145 2.463 0.00 0.00 +0.142 HD ATOM 46 H LIG 1 -7.643 5.249 1.729 0.00 0.00 +0.142 HD ENDBRANCH 41 44 ENDBRANCH 31 39 ENDBRANCH 1 32 TORSDOF 9