REMARK Name = BDB030365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.683 1.251 0.541 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -2.579 1.961 -0.681 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.303 2.422 -1.039 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -1.122 3.142 -2.157 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -0.191 2.200 -0.226 0.00 0.00 +0.164 A ATOM 6 F LIG 1 1.004 2.673 -0.612 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -0.297 1.510 0.983 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.559 1.040 1.365 0.00 0.00 +0.021 A ENDROOT BRANCH 1 10 ATOM 9 O LIG 1 -5.015 1.426 0.792 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -4.011 0.750 0.993 0.00 0.00 +0.246 C ATOM 11 N LIG 1 -4.016 -0.492 1.599 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -3.186 -1.068 1.558 0.00 0.00 +0.149 HD BRANCH 11 13 ATOM 13 C LIG 1 -5.229 -1.108 2.038 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -5.666 -0.989 3.472 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -5.195 -2.311 2.940 0.00 0.00 +0.024 C ENDBRANCH 11 13 ENDBRANCH 1 10 BRANCH 2 16 ATOM 16 N LIG 1 -3.721 2.120 -1.498 0.00 0.00 -0.310 N ATOM 17 H LIG 1 -4.594 2.183 -0.956 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.917 2.308 -2.881 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -5.082 2.950 -3.352 0.00 0.00 +0.063 A ATOM 20 CL LIG 1 -6.301 3.490 -2.244 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.298 3.172 -4.715 0.00 0.00 +0.036 A ATOM 22 C LIG 1 -4.342 2.752 -5.635 0.00 0.00 +0.015 A ATOM 23 I LIG 1 -4.646 3.074 -7.665 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -3.183 2.114 -5.200 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -2.977 1.896 -3.833 0.00 0.00 +0.026 A ENDBRANCH 16 18 ENDBRANCH 2 16 BRANCH 7 26 ATOM 26 C LIG 1 0.917 1.295 1.854 0.00 0.00 +0.076 C BRANCH 26 27 ATOM 27 C LIG 1 1.880 0.274 1.306 0.00 0.00 -0.003 A ATOM 28 C LIG 1 3.135 0.658 0.839 0.00 0.00 +0.168 A ATOM 29 F LIG 1 3.513 1.945 0.870 0.00 0.00 -0.202 F ATOM 30 C LIG 1 4.000 -0.309 0.333 0.00 0.00 +0.175 A ATOM 31 N LIG 1 3.704 -1.621 0.272 0.00 0.00 -0.236 NA ATOM 32 C LIG 1 2.486 -1.980 0.733 0.00 0.00 +0.113 A ATOM 33 C LIG 1 1.555 -1.087 1.252 0.00 0.00 +0.026 A BRANCH 30 34 ATOM 34 N LIG 1 5.314 0.037 -0.087 0.00 0.00 -0.187 N ATOM 35 H LIG 1 5.322 0.982 -0.474 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 6.433 0.066 1.166 0.00 0.00 +0.111 S ATOM 37 O LIG 1 5.778 -0.030 2.449 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 7.319 1.163 0.848 0.00 0.00 -0.138 OA BRANCH 36 39 ATOM 39 N LIG 1 7.306 -1.331 0.870 0.00 0.00 -0.174 NA ATOM 40 H LIG 1 7.910 -1.223 0.057 0.00 0.00 +0.150 HD BRANCH 39 41 ATOM 41 C LIG 1 6.624 -2.617 0.997 0.00 0.00 +0.078 C ATOM 42 C LIG 1 7.395 -3.893 0.794 0.00 0.00 +0.022 C ATOM 43 C LIG 1 6.355 -3.480 -0.203 0.00 0.00 +0.022 C ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 10