REMARK Name = BDB030470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.147 1.419 -1.833 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.957 2.205 -1.522 0.00 0.00 +0.256 A ATOM 3 O LIG 1 -0.928 3.435 -1.518 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -2.222 1.475 -1.171 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -3.426 2.357 -1.005 0.00 0.00 +0.051 C ATOM 6 C LIG 1 -2.223 0.127 -1.043 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -0.988 -0.610 -1.328 0.00 0.00 +0.074 A ATOM 8 C LIG 1 0.111 0.039 -1.737 0.00 0.00 +0.104 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.925 -2.098 -1.223 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -1.862 -2.811 -1.569 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 0.204 -2.625 -0.674 0.00 0.00 -0.325 N ATOM 12 H LIG 1 0.204 -3.617 -0.481 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.903 -2.068 -0.179 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.360 -0.607 -0.708 0.00 0.00 -0.311 N ATOM 15 H LIG 1 -3.348 -1.547 -1.133 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -3.862 -0.748 0.619 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -4.878 -1.690 0.858 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.300 -2.475 -0.147 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.463 -1.848 2.112 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -5.043 -1.036 3.160 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -5.900 -1.248 5.040 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -4.053 -0.076 2.952 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.473 0.072 1.685 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 1.423 2.079 -2.121 0.00 0.00 +0.163 C BRANCH 24 28 ATOM 25 C LIG 1 3.770 1.116 0.673 0.00 0.00 +0.175 A ATOM 26 C LIG 1 3.142 1.111 -0.566 0.00 0.00 +0.169 A ATOM 27 F LIG 1 3.333 0.100 -1.429 0.00 0.00 -0.201 F ATOM 28 C LIG 1 2.276 2.152 -0.881 0.00 0.00 +0.012 A ATOM 29 C LIG 1 2.130 3.189 0.048 0.00 0.00 +0.028 A ATOM 30 C LIG 1 2.845 3.128 1.239 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.664 2.106 1.578 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 4.538 0.023 1.144 0.00 0.00 -0.187 N ATOM 33 H LIG 1 5.029 0.343 1.979 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 3.602 -1.298 1.589 0.00 0.00 +0.110 S ATOM 35 O LIG 1 2.422 -1.429 0.766 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 3.544 -1.300 3.030 0.00 0.00 -0.138 OA BRANCH 34 38 ATOM 37 C LIG 1 5.000 -2.677 -0.244 0.00 0.00 +0.129 C ATOM 38 N LIG 1 4.667 -2.513 1.169 0.00 0.00 -0.180 NA ATOM 39 H LIG 1 5.438 -2.598 1.828 0.00 0.00 +0.149 HD ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8