REMARK Name = BDB023624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.485 1.400 0.439 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.244 1.650 1.061 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.137 0.935 0.640 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -1.247 1.014 1.123 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.978 0.086 0.411 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.182 -0.605 -0.596 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -1.638 1.767 1.993 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.195 -0.022 -0.369 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.396 -0.284 -1.006 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.533 0.423 -0.593 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.681 -0.310 -2.022 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.187 -1.333 -2.847 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.670 -1.056 -4.130 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.654 0.249 -4.610 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.266 0.592 -6.179 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.154 1.281 -3.822 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.672 1.004 -2.539 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 3.750 2.149 0.882 0.00 0.00 +0.147 C BRANCH 18 23 ATOM 19 C LIG 1 7.143 -1.261 2.449 0.00 0.00 +0.172 C ATOM 20 N LIG 1 6.024 -0.355 2.354 0.00 0.00 -0.274 N ATOM 21 N LIG 1 5.163 -0.257 3.379 0.00 0.00 -0.180 NA ATOM 22 C LIG 1 4.258 0.622 2.948 0.00 0.00 +0.141 A ATOM 23 C LIG 1 4.547 1.126 1.652 0.00 0.00 +0.028 A ATOM 24 C LIG 1 5.714 0.465 1.309 0.00 0.00 +0.114 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 4.503 2.808 -0.297 0.00 0.00 +0.257 C ATOM 26 F LIG 1 5.002 1.901 -1.178 0.00 0.00 -0.245 F ENDBRANCH 18 25 BRANCH 18 27 ATOM 27 O LIG 1 3.382 3.225 1.766 0.00 0.00 -0.377 OA ATOM 28 H LIG 1 4.179 3.451 2.278 0.00 0.00 +0.211 HD ENDBRANCH 18 27 ENDBRANCH 1 18 BRANCH 6 29 ATOM 29 O LIG 1 -1.216 -2.016 -0.357 0.00 0.00 -0.342 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.804 -2.509 0.911 0.00 0.00 +0.149 C ATOM 31 C LIG 1 0.652 -2.957 0.963 0.00 0.00 +0.191 C ATOM 32 O LIG 1 0.727 -4.080 1.857 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -0.609 -4.467 2.201 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -1.515 -3.820 1.182 0.00 0.00 +0.062 C ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 35 ATOM 35 C LIG 1 -3.395 -0.166 0.627 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 -4.305 0.625 -0.286 0.00 0.00 +0.059 A ATOM 37 N LIG 1 -5.021 -0.072 -1.206 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 -5.796 0.634 -2.064 0.00 0.00 +0.130 A ATOM 39 C LIG 1 -5.911 2.014 -2.043 0.00 0.00 +0.070 A ATOM 40 C LIG 1 -5.189 2.715 -1.079 0.00 0.00 +0.022 A ATOM 41 C LIG 1 -4.377 2.015 -0.188 0.00 0.00 +0.026 A BRANCH 39 42 ATOM 42 C LIG 1 -6.747 2.688 -2.983 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -7.428 3.240 -3.743 0.00 0.00 -0.191 NA ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10