REMARK Name = BDB030400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.150 0.993 1.260 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.000 2.072 1.018 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.537 3.323 1.168 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.320 1.879 0.611 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.056 2.970 0.349 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.853 0.593 0.425 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.989 -0.503 0.674 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -0.653 -0.300 1.075 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.480 -1.898 0.474 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -1.969 -2.840 1.349 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -1.670 -2.534 2.268 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.299 -2.126 -0.412 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -2.709 -4.050 1.371 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -1.987 -5.031 0.632 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -4.199 0.361 0.064 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.333 -0.526 -0.442 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.398 1.081 0.238 0.00 0.00 +0.050 A ATOM 18 C LIG 1 -6.489 0.861 -0.630 0.00 0.00 +0.063 A ATOM 19 CL LIG 1 -6.386 -0.316 -1.897 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -7.684 1.577 -0.502 0.00 0.00 +0.036 A ATOM 21 C LIG 1 -7.803 2.533 0.501 0.00 0.00 +0.015 A ATOM 22 I LIG 1 -9.571 3.606 0.703 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -6.744 2.772 1.372 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -5.552 2.051 1.237 0.00 0.00 +0.026 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 1.288 1.221 1.655 0.00 0.00 +0.076 C BRANCH 25 29 ATOM 26 C LIG 1 3.670 0.164 -1.132 0.00 0.00 +0.083 A ATOM 27 C LIG 1 2.811 0.121 -0.029 0.00 0.00 +0.149 A ATOM 28 F LIG 1 2.538 -1.064 0.542 0.00 0.00 -0.203 F ATOM 29 C LIG 1 2.224 1.284 0.477 0.00 0.00 -0.006 A ATOM 30 C LIG 1 2.509 2.504 -0.153 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.378 2.553 -1.247 0.00 0.00 +0.002 A ATOM 32 C LIG 1 3.968 1.385 -1.732 0.00 0.00 +0.027 A BRANCH 26 33 ATOM 33 N LIG 1 4.317 -1.032 -1.586 0.00 0.00 -0.218 N ATOM 34 H LIG 1 3.741 -1.870 -1.458 0.00 0.00 +0.173 HD BRANCH 33 35 ATOM 35 S LIG 1 5.827 -1.362 -0.874 0.00 0.00 +0.043 S ATOM 36 O LIG 1 5.822 -2.788 -0.622 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 6.101 -0.405 0.175 0.00 0.00 -0.155 OA BRANCH 35 39 ATOM 38 C LIG 1 8.358 -1.339 -1.903 0.00 0.00 +0.030 C ATOM 39 C LIG 1 6.914 -1.046 -2.258 0.00 0.00 +0.185 C ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9