REMARK Name = BDB030392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.084 0.863 1.264 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.888 1.990 1.098 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.401 3.200 1.412 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.187 1.888 0.596 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.873 3.027 0.415 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.741 0.651 0.235 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.925 -0.494 0.414 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -0.610 -0.386 0.906 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.450 -1.834 0.034 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -2.174 -2.861 0.914 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -1.449 -2.788 1.616 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.103 -1.944 -1.000 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -2.351 -4.159 0.378 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -3.613 -4.659 0.811 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -4.066 0.500 -0.232 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -4.173 -0.289 -0.884 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.247 1.245 -0.072 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -6.269 1.119 -1.029 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -6.101 0.274 -2.060 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -7.459 1.838 -0.949 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -7.646 2.715 0.113 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -9.409 3.802 0.260 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -6.655 2.864 1.083 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -5.464 2.131 0.987 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 1.333 0.997 1.762 0.00 0.00 +0.076 C BRANCH 25 29 ATOM 26 C LIG 1 3.871 0.045 -0.925 0.00 0.00 +0.083 A ATOM 27 C LIG 1 2.945 -0.040 0.119 0.00 0.00 +0.149 A ATOM 28 F LIG 1 2.618 -1.248 0.608 0.00 0.00 -0.203 F ATOM 29 C LIG 1 2.344 1.105 0.649 0.00 0.00 -0.006 A ATOM 30 C LIG 1 2.686 2.352 0.106 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.623 2.443 -0.928 0.00 0.00 +0.002 A ATOM 32 C LIG 1 4.225 1.291 -1.438 0.00 0.00 +0.027 A BRANCH 26 33 ATOM 33 N LIG 1 4.529 -1.137 -1.400 0.00 0.00 -0.218 N ATOM 34 H LIG 1 3.936 -1.972 -1.343 0.00 0.00 +0.173 HD BRANCH 33 35 ATOM 35 S LIG 1 5.994 -1.520 -0.625 0.00 0.00 +0.043 S ATOM 36 O LIG 1 5.955 -2.954 -0.426 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 6.233 -0.606 0.469 0.00 0.00 -0.155 OA BRANCH 35 39 ATOM 38 C LIG 1 8.575 -1.505 -1.526 0.00 0.00 +0.030 C ATOM 39 C LIG 1 7.154 -1.175 -1.941 0.00 0.00 +0.185 C ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9