REMARK Name = BDB036164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.801 1.829 -0.023 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.906 2.217 -1.072 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.903 1.202 -0.455 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.134 0.369 -1.486 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.141 -0.187 -0.849 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.077 0.890 -0.473 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.392 2.098 0.023 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.019 1.804 0.625 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.190 0.546 0.128 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.069 1.534 0.897 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -4.138 2.232 0.125 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -4.489 3.404 -0.457 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -5.738 3.835 -0.218 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -6.659 3.201 0.531 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -6.322 2.019 1.095 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -4.710 0.322 1.470 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.464 -1.245 2.001 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.594 -0.213 2.373 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -5.563 0.233 3.699 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.407 -0.352 4.644 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.258 -1.389 4.264 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.053 -1.955 5.181 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.292 -1.848 2.953 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.597 -1.468 -0.195 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -6.488 -1.749 0.617 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -5.524 -2.427 0.270 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -9.988 -1.225 0.464 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.665 -0.509 0.190 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.849 0.612 -0.839 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.707 -2.141 -1.509 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -6.591 -1.743 -2.476 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.820 -3.660 -1.368 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 3.100 0.387 0.459 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 4.384 1.252 0.492 0.00 0.00 +0.003 C ATOM 35 C LIG 1 5.032 1.354 -0.903 0.00 0.00 +0.005 C ATOM 36 C LIG 1 6.508 1.729 -0.798 0.00 0.00 +0.007 C ATOM 37 C LIG 1 7.334 0.633 -0.088 0.00 0.00 -0.022 C ATOM 38 C LIG 1 7.983 -0.342 -1.099 0.00 0.00 +0.021 C ATOM 39 C LIG 1 9.152 -1.003 -0.345 0.00 0.00 +0.087 C ATOM 40 C LIG 1 9.558 0.112 0.597 0.00 0.00 +0.140 C ATOM 41 O LIG 1 10.565 0.102 1.294 0.00 0.00 -0.297 OA ATOM 42 C LIG 1 8.572 1.254 0.592 0.00 0.00 +0.081 C ATOM 43 C LIG 1 6.466 -0.151 0.938 0.00 0.00 +0.007 C ATOM 44 C LIG 1 5.375 0.724 1.551 0.00 0.00 +0.005 C BRANCH 39 45 ATOM 45 C LIG 1 10.284 -1.537 -1.243 0.00 0.00 +0.070 C ATOM 46 C LIG 1 11.118 -0.437 -1.911 0.00 0.00 +0.042 C ATOM 47 C LIG 1 11.213 -2.486 -0.472 0.00 0.00 +0.042 C BRANCH 45 48 ATOM 48 O LIG 1 9.693 -2.297 -2.311 0.00 0.00 -0.388 OA ATOM 49 H LIG 1 9.269 -3.086 -1.935 0.00 0.00 +0.210 HD ENDBRANCH 45 48 ENDBRANCH 39 45 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 10