REMARK Name = BDB004960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.441 2.457 2.823 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -1.484 1.438 2.197 0.00 0.00 +0.099 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.463 1.960 1.197 0.00 0.00 -0.026 A ATOM 4 C LIG 1 0.764 1.280 1.041 0.00 0.00 +0.028 A ATOM 5 C LIG 1 1.737 1.714 0.129 0.00 0.00 +0.034 A ATOM 6 C LIG 1 1.480 2.849 -0.637 0.00 0.00 +0.023 A ATOM 7 C LIG 1 0.271 3.534 -0.500 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.692 3.092 0.408 0.00 0.00 +0.005 A BRANCH 5 9 ATOM 9 N LIG 1 2.936 0.970 0.059 0.00 0.00 -0.281 N ATOM 10 H LIG 1 2.988 0.173 0.678 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 3.987 1.161 -0.821 0.00 0.00 +0.250 C ATOM 12 O LIG 1 4.037 1.962 -1.746 0.00 0.00 -0.270 OA BRANCH 11 13 ATOM 13 C LIG 1 5.149 0.260 -0.622 0.00 0.00 +0.055 A ATOM 14 C LIG 1 5.899 -0.117 -1.727 0.00 0.00 +0.124 A ATOM 15 N LIG 1 6.978 -0.938 -1.665 0.00 0.00 -0.250 NA ATOM 16 C LIG 1 7.359 -1.400 -0.439 0.00 0.00 +0.144 A ATOM 17 C LIG 1 6.665 -1.045 0.722 0.00 0.00 +0.033 A ATOM 18 C LIG 1 5.552 -0.206 0.630 0.00 0.00 +0.016 A BRANCH 16 19 ATOM 19 C LIG 1 8.570 -2.320 -0.318 0.00 0.00 +0.434 C ATOM 20 F LIG 1 9.194 -2.596 -1.496 0.00 0.00 -0.164 F ATOM 21 F LIG 1 9.531 -1.804 0.503 0.00 0.00 -0.164 F ATOM 22 F LIG 1 8.243 -3.530 0.225 0.00 0.00 -0.164 F ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 5 9 ENDBRANCH 2 3 BRANCH 2 23 ATOM 23 N LIG 1 -2.166 0.229 1.712 0.00 0.00 -0.322 N ATOM 24 H LIG 1 -1.479 -0.472 1.450 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.124 0.293 0.684 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -3.777 -0.892 0.282 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -4.710 -0.783 -0.771 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -5.363 -1.962 -1.195 0.00 0.00 +0.065 A ATOM 29 C LIG 1 -5.105 -3.203 -0.586 0.00 0.00 +0.053 A ATOM 30 C LIG 1 -4.202 -3.281 0.453 0.00 0.00 +0.125 A ATOM 31 F LIG 1 -3.960 -4.458 1.042 0.00 0.00 -0.205 F ATOM 32 N LIG 1 -4.957 0.417 -1.337 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 -4.304 1.481 -0.858 0.00 0.00 +0.223 A ATOM 34 C LIG 1 -3.542 -2.148 0.891 0.00 0.00 +0.051 A ATOM 35 N LIG 1 -3.410 1.474 0.128 0.00 0.00 -0.220 NA BRANCH 28 36 ATOM 36 C LIG 1 -6.366 -1.992 -2.304 0.00 0.00 +0.244 C ATOM 37 O LIG 1 -6.914 -3.036 -2.642 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 -6.666 -0.828 -2.944 0.00 0.00 -0.325 N ATOM 39 H LIG 1 -6.227 0.048 -2.674 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -7.346 -0.838 -3.691 0.00 0.00 +0.145 HD ENDBRANCH 28 36 ENDBRANCH 23 25 ENDBRANCH 2 23 TORSDOF 7