REMARK Name = BDB058719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.479 -1.576 -0.312 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.496 -1.244 -1.408 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -4.836 -0.773 -1.098 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -5.467 -0.453 -2.295 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -6.768 0.062 -2.366 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -7.451 0.250 -1.163 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.862 -0.064 0.056 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -9.053 0.881 -1.194 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.579 -0.730 -3.295 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -4.757 -0.599 -4.284 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -5.558 -0.575 0.102 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -3.433 -1.327 -2.808 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -2.487 -1.833 -3.779 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -2.426 -1.463 -4.941 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.756 -2.870 -3.318 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -1.960 -3.037 -2.382 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -2.279 0.812 0.360 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -1.920 0.901 -0.595 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -2.398 -0.487 0.806 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -2.414 -0.801 1.996 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -0.941 2.018 2.060 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.210 2.015 1.199 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -3.454 2.135 2.094 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -2.173 3.239 0.264 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.143 -1.950 -0.807 0.00 0.00 -0.288 N ATOM 26 C LIG 1 -0.349 -0.997 -1.435 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -0.712 0.136 -1.724 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.520 -3.183 -0.302 0.00 0.00 +0.113 C BRANCH 28 29 ATOM 29 C LIG 1 0.121 -3.082 1.089 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 1.366 -2.232 1.125 0.00 0.00 -0.046 A ATOM 31 C LIG 1 2.543 -2.649 0.488 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.691 -1.849 0.508 0.00 0.00 +0.046 A ATOM 33 C LIG 1 3.678 -0.622 1.172 0.00 0.00 +0.121 A ATOM 34 C LIG 1 2.512 -0.212 1.820 0.00 0.00 +0.046 A ATOM 35 C LIG 1 1.366 -1.009 1.801 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 O LIG 1 4.722 0.255 1.268 0.00 0.00 -0.487 OA BRANCH 36 37 ATOM 37 C LIG 1 5.928 -0.091 0.588 0.00 0.00 +0.264 C BRANCH 37 38 ATOM 38 C LIG 1 6.926 1.032 0.754 0.00 0.00 -0.010 A ATOM 39 C LIG 1 8.233 0.768 1.189 0.00 0.00 +0.008 A ATOM 40 C LIG 1 9.160 1.805 1.319 0.00 0.00 +0.015 A ATOM 41 C LIG 1 8.786 3.111 1.009 0.00 0.00 +0.018 A ATOM 42 BR LIG 1 10.041 4.514 1.187 0.00 0.00 -0.050 Br ATOM 43 C LIG 1 7.495 3.390 0.569 0.00 0.00 +0.015 A ATOM 44 C LIG 1 6.569 2.353 0.439 0.00 0.00 +0.008 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12