REMARK Name = BDB039642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.663 0.275 0.081 0.00 0.00 -0.321 N ATOM 2 C LIG 1 2.341 1.726 0.160 0.00 0.00 +0.085 C ATOM 3 C LIG 1 2.280 2.179 1.622 0.00 0.00 +0.029 C ATOM 4 C LIG 1 1.009 2.027 -0.588 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -0.173 1.304 -0.075 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 0.180 -0.072 0.336 0.00 0.00 +0.103 C ATOM 7 C LIG 1 1.522 -0.622 -0.203 0.00 0.00 +0.121 C ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 6.589 -0.991 -0.689 0.00 0.00 +0.129 A ATOM 9 N LIG 1 6.419 0.243 -0.163 0.00 0.00 -0.213 NA ATOM 10 C LIG 1 5.137 0.619 0.075 0.00 0.00 +0.235 A ATOM 11 F LIG 1 5.022 1.840 0.622 0.00 0.00 -0.182 F ATOM 12 C LIG 1 3.973 -0.145 -0.185 0.00 0.00 +0.085 A ATOM 13 C LIG 1 4.240 -1.418 -0.720 0.00 0.00 +0.030 A ATOM 14 C LIG 1 5.544 -1.850 -0.978 0.00 0.00 +0.035 A BRANCH 8 18 ATOM 15 C LIG 1 10.359 -0.723 -0.704 0.00 0.00 +0.128 C ATOM 16 N LIG 1 8.947 -0.459 -0.643 0.00 0.00 -0.313 N ATOM 17 H LIG 1 8.602 0.383 -0.187 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 8.002 -1.415 -0.950 0.00 0.00 +0.262 C ATOM 19 O LIG 1 8.263 -2.527 -1.392 0.00 0.00 -0.269 OA ENDBRANCH 8 18 ENDBRANCH 1 12 BRANCH 5 20 ATOM 20 C LIG 1 -1.267 1.345 -1.056 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -2.610 0.981 -0.464 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -3.445 0.066 -1.116 0.00 0.00 +0.153 A ATOM 23 F LIG 1 -3.041 -0.512 -2.258 0.00 0.00 -0.203 F ATOM 24 C LIG 1 -4.696 -0.261 -0.596 0.00 0.00 +0.104 A ATOM 25 N LIG 1 -5.523 -1.188 -1.258 0.00 0.00 -0.317 N ATOM 26 H LIG 1 -5.204 -1.618 -2.119 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 -6.770 -1.563 -0.807 0.00 0.00 +0.275 A ATOM 28 C LIG 1 -7.191 -0.933 0.413 0.00 0.00 +0.135 A ATOM 29 N LIG 1 -6.389 -0.030 1.060 0.00 0.00 -0.225 N ATOM 30 N LIG 1 -6.946 0.460 2.188 0.00 0.00 -0.174 NA ATOM 31 C LIG 1 -8.129 -0.156 2.249 0.00 0.00 +0.139 A ATOM 32 C LIG 1 -8.346 -1.041 1.169 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.534 -1.887 0.908 0.00 0.00 +0.048 C ATOM 34 O LIG 1 -7.439 -2.379 -1.435 0.00 0.00 -0.266 OA ATOM 35 C LIG 1 -5.121 0.342 0.589 0.00 0.00 +0.092 A ATOM 36 C LIG 1 -4.317 1.266 1.258 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -3.065 1.585 0.725 0.00 0.00 +0.010 A ENDBRANCH 20 21 ENDBRANCH 5 20 TORSDOF 4