REMARK Name = BDB061081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.991 -3.244 -2.220 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -3.060 -2.223 -1.534 0.00 0.00 +0.240 C ATOM 3 C LIG 1 -1.994 -1.121 -1.549 0.00 0.00 +0.217 C ATOM 4 C LIG 1 -1.459 -0.821 -0.140 0.00 0.00 +0.148 C ATOM 5 N LIG 1 -0.022 -0.752 -0.370 0.00 0.00 -0.254 N ATOM 6 C LIG 1 0.210 -1.271 -1.603 0.00 0.00 +0.186 C ATOM 7 C LIG 1 0.751 -0.196 0.616 0.00 0.00 +0.189 C ATOM 8 N LIG 1 0.292 0.653 1.497 0.00 0.00 -0.226 NA ATOM 9 C LIG 1 -1.008 1.067 1.331 0.00 0.00 +0.120 C ATOM 10 C LIG 1 -1.901 0.452 0.532 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -3.255 0.991 0.287 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.408 0.195 0.171 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -5.627 0.808 -0.179 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -5.690 2.187 -0.386 0.00 0.00 +0.144 A ATOM 15 N LIG 1 -4.588 2.968 -0.254 0.00 0.00 -0.250 NA ATOM 16 C LIG 1 -4.410 -1.290 0.411 0.00 0.00 +0.140 C ATOM 17 C LIG 1 -3.418 2.361 0.059 0.00 0.00 +0.120 A ATOM 18 N LIG 1 -0.799 -1.567 -2.367 0.00 0.00 -0.261 NA ATOM 19 N LIG 1 -4.198 -2.072 -0.787 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -4.784 -2.895 -0.890 0.00 0.00 +0.149 HD ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -7.032 2.821 -0.735 0.00 0.00 +0.434 C ATOM 22 F LIG 1 -7.697 2.130 -1.708 0.00 0.00 -0.164 F ATOM 23 F LIG 1 -7.883 2.849 0.333 0.00 0.00 -0.164 F ATOM 24 F LIG 1 -6.951 4.105 -1.184 0.00 0.00 -0.164 F ENDBRANCH 14 21 BRANCH 7 25 ATOM 25 N LIG 1 2.063 -0.580 0.595 0.00 0.00 -0.312 N ATOM 26 H LIG 1 2.218 -1.522 0.255 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 2.966 -0.221 1.674 0.00 0.00 +0.142 C BRANCH 27 28 ATOM 28 C LIG 1 4.372 -0.591 1.297 0.00 0.00 +0.012 A ATOM 29 C LIG 1 5.062 0.058 0.276 0.00 0.00 +0.005 A ATOM 30 C LIG 1 4.615 1.128 -0.648 0.00 0.00 +0.080 C ATOM 31 C LIG 1 5.967 1.515 -1.248 0.00 0.00 +0.234 C ATOM 32 O LIG 1 6.884 0.406 -1.104 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 6.354 -0.319 -0.068 0.00 0.00 +0.124 A ATOM 34 C LIG 1 7.017 -1.346 0.573 0.00 0.00 +0.049 A ATOM 35 C LIG 1 6.350 -2.004 1.605 0.00 0.00 +0.042 A ATOM 36 C LIG 1 5.046 -1.626 1.956 0.00 0.00 +0.129 A ATOM 37 F LIG 1 4.434 -2.293 2.945 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 4