REMARK Name = BDB026301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.151 -1.100 0.018 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.493 0.156 0.093 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.884 0.258 -0.127 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.645 -0.882 -0.428 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.989 -2.117 -0.488 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.675 -3.234 -0.778 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.384 -2.232 -0.272 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.662 -3.131 -2.136 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.337 -1.929 -1.461 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.216 -2.432 -0.373 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.557 -1.849 -0.482 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.647 -2.214 0.983 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.178 -3.285 1.943 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.095 -2.246 1.006 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.551 -1.146 0.189 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.302 -0.843 -1.056 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.109 -0.778 -0.650 0.00 0.00 -0.040 C ATOM 18 C LIG 1 3.977 -1.714 0.170 0.00 0.00 +0.054 C ATOM 19 C LIG 1 5.245 -1.068 0.746 0.00 0.00 +0.111 C ATOM 20 N LIG 1 6.326 -0.822 -0.225 0.00 0.00 -0.309 N ATOM 21 C LIG 1 5.990 -0.778 -1.648 0.00 0.00 +0.111 C ATOM 22 C LIG 1 4.998 0.344 -1.971 0.00 0.00 +0.046 C ATOM 23 C LIG 1 3.571 0.121 -1.542 0.00 0.00 -0.021 C BRANCH 20 24 ATOM 24 C LIG 1 7.447 -0.215 0.281 0.00 0.00 +0.162 A ATOM 25 S LIG 1 8.768 0.371 -0.683 0.00 0.00 -0.042 S ATOM 26 C LIG 1 9.593 0.884 0.717 0.00 0.00 +0.110 A ATOM 27 C LIG 1 8.841 0.588 1.827 0.00 0.00 +0.139 A ATOM 28 N LIG 1 7.636 -0.033 1.575 0.00 0.00 -0.232 NA BRANCH 26 29 ATOM 29 C LIG 1 10.864 1.519 0.721 0.00 0.00 +0.108 C ATOM 30 N LIG 1 11.901 2.039 0.738 0.00 0.00 -0.190 NA ENDBRANCH 26 29 ENDBRANCH 20 24 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.310 1.251 0.443 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.266 0.969 0.644 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.986 2.583 0.463 0.00 0.00 +0.250 C ATOM 34 O LIG 1 0.066 3.108 0.122 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.125 3.444 0.899 0.00 0.00 +0.062 A ATOM 36 C LIG 1 -2.701 4.455 0.018 0.00 0.00 +0.036 A ATOM 37 C LIG 1 -3.708 5.228 0.469 0.00 0.00 +0.080 A ATOM 38 C LIG 1 -4.228 5.060 1.850 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -5.144 5.751 2.274 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -3.619 4.085 2.603 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -3.966 3.984 3.550 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -2.589 3.298 2.151 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.156 4.569 -1.376 0.00 0.00 +0.372 C ATOM 44 F LIG 1 -2.343 3.401 -2.053 0.00 0.00 -0.204 F ATOM 45 F LIG 1 -2.825 5.516 -2.093 0.00 0.00 -0.204 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7