REMARK Name = BDB041656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.165 0.890 -0.826 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.666 -0.016 0.311 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.872 0.647 1.032 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.820 -0.053 1.411 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.793 2.028 1.320 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.746 2.753 0.714 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.337 4.074 0.893 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.038 4.209 0.525 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 0.199 3.170 -0.284 0.00 0.00 +0.066 A ATOM 10 C LIG 1 1.486 3.144 -1.030 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -0.864 2.228 -0.224 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.127 -0.854 -1.820 0.00 0.00 +0.034 A ATOM 13 C LIG 1 1.051 -0.383 -1.054 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.026 0.396 -1.621 0.00 0.00 -0.036 A ATOM 15 C LIG 1 0.110 0.700 -2.990 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.189 0.257 -3.754 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.192 -0.519 -3.173 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 4.231 -2.192 -1.696 0.00 0.00 +0.244 C ATOM 19 N LIG 1 3.073 -1.668 -1.164 0.00 0.00 -0.282 N ATOM 20 H LIG 1 2.844 -1.928 -0.213 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 4.691 -2.028 -2.817 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 4.785 -4.392 -0.850 0.00 0.00 +0.018 C ATOM 23 C LIG 1 4.938 -3.065 -0.717 0.00 0.00 +0.018 C BRANCH 23 24 ATOM 24 C LIG 1 5.764 -2.382 0.327 0.00 0.00 +0.160 C BRANCH 24 25 ATOM 25 C LIG 1 6.991 -1.720 -0.271 0.00 0.00 +0.311 C ATOM 26 O LIG 1 7.693 -2.189 -1.158 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 7.240 -0.547 0.384 0.00 0.00 -0.468 OA ATOM 28 C LIG 1 8.386 0.159 -0.096 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 29 ATOM 29 C LIG 1 -2.059 5.242 1.254 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -3.415 5.374 0.935 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -4.103 6.542 1.271 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.434 7.590 1.904 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.072 7.481 2.184 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.381 6.315 1.849 0.00 0.00 +0.028 A ENDBRANCH 7 29 BRANCH 2 35 ATOM 35 N LIG 1 -2.077 -1.349 -0.156 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -3.056 -1.440 -0.402 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.450 -2.486 0.311 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -0.446 -2.470 1.015 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -2.076 -3.785 -0.062 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -1.879 -4.887 0.781 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -2.437 -6.138 0.469 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -3.193 -6.269 -0.706 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -3.381 -5.175 -1.554 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -2.821 -3.936 -1.237 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -2.207 -7.313 1.389 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -2.698 -7.098 2.640 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.885 -7.599 1.546 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.789 -8.465 0.954 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 2 35 BRANCH 5 49 ATOM 49 C LIG 1 -3.634 2.499 2.423 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -5.119 2.583 2.084 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 11