REMARK Name = BDB017998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.745 0.379 -0.915 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.046 -0.682 -0.332 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.588 -1.595 0.298 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.473 -0.731 -0.487 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -1.204 -0.505 0.848 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.644 -0.210 0.365 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.522 0.463 1.394 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.619 -0.354 1.680 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.589 -0.004 2.595 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.437 1.224 3.240 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.346 2.065 2.962 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.615 1.722 4.394 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.574 -1.510 0.913 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.262 -2.248 0.921 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.376 1.687 2.028 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -2.449 0.628 -0.852 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.460 -1.526 0.079 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.206 -2.404 -0.733 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -1.131 0.284 -1.425 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -0.317 1.566 -1.523 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.100 1.216 -1.919 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -1.083 -1.574 1.923 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.053 -1.184 3.272 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.109 0.123 3.575 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.967 -2.123 4.301 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -0.942 -1.620 5.948 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.905 -3.481 4.000 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.928 -3.890 2.668 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.017 -2.947 1.639 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 5.940 0.829 -0.322 0.00 0.00 +0.105 A ATOM 31 C LIG 1 5.147 0.304 0.696 0.00 0.00 +0.030 A ATOM 32 C LIG 1 3.772 0.151 0.490 0.00 0.00 +0.025 A ATOM 33 C LIG 1 3.165 0.524 -0.722 0.00 0.00 +0.036 A ATOM 34 C LIG 1 3.987 1.075 -1.721 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.365 1.227 -1.528 0.00 0.00 +0.030 A BRANCH 30 36 ATOM 36 S LIG 1 7.685 1.018 -0.058 0.00 0.00 +0.058 S ATOM 37 O LIG 1 7.882 1.421 1.316 0.00 0.00 -0.153 OA ATOM 38 O LIG 1 8.229 1.776 -1.163 0.00 0.00 -0.153 OA BRANCH 36 40 ATOM 39 C LIG 1 8.037 -1.311 -1.408 0.00 0.00 +0.127 C ATOM 40 N LIG 1 8.242 -0.556 -0.182 0.00 0.00 -0.193 NA ATOM 41 H LIG 1 8.315 -1.053 0.704 0.00 0.00 +0.148 HD ENDBRANCH 36 40 ENDBRANCH 30 36 ENDBRANCH 1 33 BRANCH 16 42 ATOM 42 C LIG 1 -3.557 0.598 -1.808 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.467 1.764 -2.749 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.892 1.615 -4.137 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.370 1.812 -3.957 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 6