REMARK Name = BDB011555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.091 0.234 -0.164 0.00 0.00 +0.197 C ATOM 2 C LIG 1 0.938 -0.644 0.304 0.00 0.00 +0.244 C ATOM 3 O LIG 1 1.154 -1.817 0.634 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.337 -0.082 0.310 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -0.610 1.312 0.070 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -1.619 1.921 0.846 0.00 0.00 +0.027 A ATOM 7 C LIG 1 -1.996 3.252 0.678 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -1.366 4.025 -0.281 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.345 3.472 -1.068 0.00 0.00 +0.098 A ATOM 10 C LIG 1 0.045 2.120 -0.888 0.00 0.00 +0.154 A ATOM 11 O LIG 1 1.037 1.765 -1.758 0.00 0.00 -0.487 OA ATOM 12 C LIG 1 1.754 0.551 -1.608 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 4.148 -0.367 1.056 0.00 0.00 +0.230 C ATOM 14 N LIG 1 3.332 -0.540 -0.046 0.00 0.00 -0.300 N ATOM 15 H LIG 1 3.276 -1.491 -0.395 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 4.007 0.554 1.859 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 5.237 -1.454 1.218 0.00 0.00 +0.137 C ATOM 18 C LIG 1 4.725 -2.474 2.235 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 7.590 -1.702 1.869 0.00 0.00 +0.101 C ATOM 20 N LIG 1 6.496 -0.788 1.594 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 6.316 -0.190 2.405 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 9 22 ATOM 22 C LIG 1 0.327 4.333 -2.115 0.00 0.00 +0.421 C ATOM 23 F LIG 1 1.671 4.460 -1.928 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -0.151 5.614 -2.139 0.00 0.00 -0.166 F ATOM 25 F LIG 1 0.156 3.868 -3.384 0.00 0.00 -0.166 F ENDBRANCH 9 22 BRANCH 4 26 ATOM 26 C LIG 1 -1.435 -0.987 0.718 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 -2.704 -0.920 -0.132 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.995 -0.705 0.457 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -5.122 -0.601 -0.399 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -6.405 -0.365 0.124 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -6.601 -0.243 1.494 0.00 0.00 +0.018 A ATOM 32 C LIG 1 -5.528 -0.361 2.362 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 -8.334 0.072 2.176 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -4.967 -0.741 -1.781 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -3.721 -1.007 -2.341 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -4.247 -0.592 1.850 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -2.592 -1.114 -1.532 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 -1.341 -1.416 -2.008 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -1.201 -1.651 -3.403 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 7