REMARK Name = BDB017989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.589 -3.825 -1.248 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -0.526 -3.262 -1.055 0.00 0.00 +0.218 C ATOM 3 C LIG 1 -0.229 -1.812 -1.322 0.00 0.00 +0.104 C ATOM 4 C LIG 1 -0.973 -0.843 -0.405 0.00 0.00 +0.069 C ATOM 5 C LIG 1 0.062 0.294 -0.243 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.219 1.239 0.901 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.387 2.534 0.404 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -0.663 3.612 1.217 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -0.771 3.362 2.586 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -0.599 2.068 3.108 0.00 0.00 +0.020 A ATOM 11 CL LIG 1 -1.114 4.666 3.658 0.00 0.00 -0.083 Cl ATOM 12 N LIG 1 -0.219 2.549 -0.973 0.00 0.00 -0.283 N ATOM 13 H LIG 1 -0.273 3.366 -1.564 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -0.317 0.991 2.261 0.00 0.00 +0.009 A ATOM 15 N LIG 1 1.348 -0.441 -0.092 0.00 0.00 -0.279 NA ATOM 16 C LIG 1 0.068 1.280 -1.467 0.00 0.00 +0.243 C ATOM 17 O LIG 1 0.301 1.016 -2.637 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 1.254 -1.643 -0.940 0.00 0.00 +0.087 C ATOM 19 C LIG 1 1.604 -2.921 -0.170 0.00 0.00 +0.123 C ATOM 20 N LIG 1 0.595 -3.865 -0.537 0.00 0.00 -0.314 N ATOM 21 H LIG 1 0.525 -4.808 -0.172 0.00 0.00 +0.149 HD ENDROOT BRANCH 4 22 ATOM 22 C LIG 1 -2.370 -0.429 -0.834 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -3.350 -0.215 0.152 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -3.027 -0.398 1.443 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -4.644 0.186 -0.181 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -5.823 0.453 1.045 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -4.990 0.381 -1.516 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -4.035 0.175 -2.510 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -2.737 -0.225 -2.173 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 15 30 ATOM 30 C LIG 1 2.555 0.354 -0.314 0.00 0.00 +0.089 C BRANCH 30 31 ATOM 31 C LIG 1 3.756 -0.394 0.194 0.00 0.00 +0.003 C ATOM 32 C LIG 1 3.947 -0.634 1.671 0.00 0.00 +0.005 C ATOM 33 C LIG 1 4.843 0.332 0.949 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 15 30 TORSDOF 3