REMARK Name = BDB011022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.725 -0.377 -0.822 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.526 0.202 -1.248 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.299 -0.259 -0.748 0.00 0.00 +0.066 A ATOM 4 C LIG 1 2.244 -1.302 0.178 0.00 0.00 +0.090 A ATOM 5 N LIG 1 1.022 -1.754 0.684 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 -0.063 -1.182 0.275 0.00 0.00 +0.209 A ATOM 7 N LIG 1 -0.141 -0.163 -0.646 0.00 0.00 -0.251 N ATOM 8 C LIG 1 3.438 -1.899 0.608 0.00 0.00 +0.081 A ATOM 9 C LIG 1 1.029 0.342 -1.218 0.00 0.00 +0.267 A ATOM 10 O LIG 1 1.115 1.183 -2.111 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 4.667 -1.436 0.095 0.00 0.00 +0.019 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.407 0.398 -1.011 0.00 0.00 +0.142 A ATOM 13 N LIG 1 -1.454 1.676 -1.438 0.00 0.00 -0.237 NA ATOM 14 C LIG 1 -2.644 2.212 -1.765 0.00 0.00 +0.113 A ATOM 15 C LIG 1 -3.844 1.530 -1.678 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -3.855 0.200 -1.246 0.00 0.00 -0.029 A ATOM 17 C LIG 1 -2.589 -0.345 -0.916 0.00 0.00 +0.051 A BRANCH 16 18 ATOM 18 C LIG 1 -5.189 -0.693 -1.117 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -6.524 -0.232 -1.803 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -6.109 -1.053 -3.046 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -7.224 -1.747 -3.802 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.272 -1.933 -2.088 0.00 0.00 +0.022 C BRANCH 18 23 ATOM 23 C LIG 1 -5.390 -1.103 0.394 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -5.920 -0.354 1.409 0.00 0.00 -0.314 N ATOM 25 C LIG 1 -5.880 -1.139 2.520 0.00 0.00 +0.225 A ATOM 26 N LIG 1 -5.315 -2.288 2.222 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -4.999 -2.263 0.884 0.00 0.00 -0.134 NA BRANCH 24 28 ATOM 28 C LIG 1 -6.450 1.010 1.295 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -7.969 1.108 1.576 0.00 0.00 +0.025 C ATOM 30 C LIG 1 -7.671 2.449 2.282 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -6.238 1.921 2.528 0.00 0.00 +0.025 C ENDBRANCH 24 28 ENDBRANCH 18 23 ENDBRANCH 16 18 ENDBRANCH 7 12 BRANCH 8 32 ATOM 32 C LIG 1 3.411 -3.033 1.601 0.00 0.00 +0.419 C ATOM 33 F LIG 1 2.752 -4.135 1.144 0.00 0.00 -0.166 F ATOM 34 F LIG 1 4.660 -3.482 1.928 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.835 -2.701 2.792 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 1 36 ATOM 36 C LIG 1 6.049 0.098 -1.389 0.00 0.00 +0.119 C BRANCH 36 40 ATOM 37 C LIG 1 7.768 0.386 2.642 0.00 0.00 +0.009 C ATOM 38 C LIG 1 7.893 1.526 1.625 0.00 0.00 +0.000 C ATOM 39 C LIG 1 6.839 1.406 0.509 0.00 0.00 +0.088 C ATOM 40 N LIG 1 7.102 0.252 -0.370 0.00 0.00 -0.298 NA ATOM 41 C LIG 1 8.415 0.394 -1.019 0.00 0.00 +0.085 C ATOM 42 C LIG 1 9.540 0.472 0.012 0.00 0.00 +0.016 C ATOM 43 C LIG 1 9.301 1.593 1.020 0.00 0.00 +0.006 C ENDBRANCH 36 40 ENDBRANCH 1 36 TORSDOF 7