REMARK Name = BDB016998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.632 1.262 2.977 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.289 1.484 1.708 0.00 0.00 -0.335 N ATOM 3 C LIG 1 2.199 0.656 1.107 0.00 0.00 +0.117 A ATOM 4 C LIG 1 2.528 1.280 -0.082 0.00 0.00 +0.107 A ATOM 5 N LIG 1 1.850 2.480 -0.182 0.00 0.00 -0.234 NA ATOM 6 C LIG 1 1.135 2.581 0.913 0.00 0.00 +0.200 A BRANCH 4 7 ATOM 7 C LIG 1 3.441 0.772 -1.104 0.00 0.00 +0.091 A ATOM 8 N LIG 1 3.301 1.299 -2.346 0.00 0.00 -0.253 NA ATOM 9 C LIG 1 4.122 0.860 -3.321 0.00 0.00 +0.112 A ATOM 10 C LIG 1 5.094 -0.099 -3.125 0.00 0.00 +0.035 A ATOM 11 C LIG 1 5.229 -0.634 -1.846 0.00 0.00 +0.062 A ATOM 12 C LIG 1 4.394 -0.197 -0.816 0.00 0.00 +0.045 A BRANCH 11 13 ATOM 13 C LIG 1 6.271 -1.661 -1.625 0.00 0.00 +0.337 C ATOM 14 O LIG 1 7.042 -2.083 -2.466 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 6.296 -2.116 -0.360 0.00 0.00 -0.477 OA ATOM 16 H LIG 1 7.022 -2.776 -0.364 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 4 7 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -0.345 0.071 3.006 0.00 0.00 +0.106 C BRANCH 17 19 ATOM 18 C LIG 1 -2.398 1.323 2.547 0.00 0.00 +0.105 C ATOM 19 N LIG 1 -1.604 0.134 2.245 0.00 0.00 -0.299 NA BRANCH 19 20 ATOM 20 C LIG 1 -1.417 -0.054 0.797 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -2.687 -0.476 0.081 0.00 0.00 -0.033 A ATOM 22 C LIG 1 -3.109 0.202 -1.070 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -4.265 -0.198 -1.745 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -5.023 -1.284 -1.283 0.00 0.00 +0.055 A ATOM 25 C LIG 1 -4.589 -1.974 -0.142 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -3.433 -1.575 0.531 0.00 0.00 +0.005 A BRANCH 24 27 ATOM 27 C LIG 1 -6.259 -1.728 -2.025 0.00 0.00 +0.417 C ATOM 28 F LIG 1 -6.900 -0.707 -2.659 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -5.983 -2.651 -2.988 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -7.192 -2.303 -1.214 0.00 0.00 -0.166 F ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9