REMARK Name = BDB033633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.688 -0.940 -1.052 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.569 -0.189 -1.828 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -1.323 -0.032 -3.138 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.693 0.416 -1.268 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.462 1.167 -2.074 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.989 0.300 0.100 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.091 -0.461 0.891 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.950 -1.061 0.319 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.329 -0.604 2.356 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -2.933 0.251 2.993 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.875 -1.740 2.967 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.594 -2.567 2.459 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.138 -1.861 3.938 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.148 0.860 0.683 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.047 1.041 1.691 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.446 1.128 0.211 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.253 2.035 0.921 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.779 2.594 2.046 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.536 2.378 0.501 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.040 1.809 -0.662 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.950 2.300 -1.313 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -7.267 0.907 -1.392 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.978 0.573 -0.957 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.542 -1.559 -1.667 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 3.754 -0.007 -0.374 0.00 0.00 +0.199 A ATOM 26 C LIG 1 2.637 -0.839 -0.465 0.00 0.00 +0.171 A ATOM 27 F LIG 1 2.386 -1.774 0.466 0.00 0.00 -0.201 F ATOM 28 C LIG 1 1.766 -0.692 -1.545 0.00 0.00 -0.003 A ATOM 29 C LIG 1 2.048 0.303 -2.486 0.00 0.00 +0.026 A ATOM 30 C LIG 1 3.185 1.083 -2.314 0.00 0.00 +0.113 A ATOM 31 N LIG 1 4.049 0.945 -1.285 0.00 0.00 -0.233 NA BRANCH 25 33 ATOM 32 S LIG 1 5.959 -0.954 0.420 0.00 0.00 +0.112 S ATOM 33 N LIG 1 4.701 -0.143 0.725 0.00 0.00 -0.163 NA ATOM 34 O LIG 1 5.973 -2.263 -0.195 0.00 0.00 -0.232 OA ATOM 35 C LIG 1 7.153 0.064 -0.406 0.00 0.00 +0.150 C BRANCH 32 37 ATOM 36 C LIG 1 6.897 -0.199 2.881 0.00 0.00 +0.117 C ATOM 37 N LIG 1 6.544 -1.278 1.979 0.00 0.00 -0.234 NA ATOM 38 H LIG 1 5.803 -1.827 2.401 0.00 0.00 +0.138 HD ENDBRANCH 32 37 ENDBRANCH 25 33 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 7