REMARK Name = BDB030363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.288 -0.204 1.233 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -2.213 0.019 0.182 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.817 -0.370 -1.108 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -2.611 -0.144 -2.166 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -0.569 -0.947 -1.348 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -0.234 -1.287 -2.602 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.340 -1.165 -0.314 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -0.025 -0.778 0.981 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 -1.095 -0.523 3.650 0.00 0.00 -0.325 N ATOM 10 H LIG 1 -1.438 -0.300 4.577 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -0.704 -1.445 3.515 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -1.630 0.207 2.624 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.383 1.147 2.847 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -3.487 0.559 0.464 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.499 1.150 1.307 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.761 0.410 -0.114 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.743 1.384 0.144 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.451 2.410 0.960 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.018 1.324 -0.413 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -7.334 0.268 -1.260 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.226 0.152 -2.108 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.385 -0.714 -1.540 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.107 -0.639 -0.970 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 1.699 -1.752 -0.598 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 2.743 -0.712 -0.905 0.00 0.00 -0.003 A ATOM 26 C LIG 1 3.502 -0.139 0.112 0.00 0.00 +0.168 A ATOM 27 F LIG 1 3.304 -0.494 1.392 0.00 0.00 -0.202 F ATOM 28 C LIG 1 4.454 0.825 -0.211 0.00 0.00 +0.175 A ATOM 29 N LIG 1 4.689 1.256 -1.465 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 3.937 0.699 -2.439 0.00 0.00 +0.113 A ATOM 31 C LIG 1 2.967 -0.272 -2.214 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 5.297 1.393 0.784 0.00 0.00 -0.187 N ATOM 33 H LIG 1 4.795 1.479 1.667 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 6.672 0.501 1.100 0.00 0.00 +0.108 S ATOM 35 O LIG 1 7.382 1.176 2.157 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 6.353 -0.901 1.178 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 7.557 0.749 -0.281 0.00 0.00 -0.191 NA ATOM 38 H LIG 1 7.809 1.734 -0.359 0.00 0.00 +0.146 HD ATOM 39 H LIG 1 8.380 0.150 -0.282 0.00 0.00 +0.146 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 8