REMARK Name = BDB041832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.158 0.226 -0.073 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.279 -0.109 0.934 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.407 0.951 1.113 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.473 0.575 1.629 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.215 2.289 0.742 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.143 2.553 -0.120 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.753 3.746 -0.738 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.021 3.478 -1.856 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.625 2.217 -1.688 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.263 1.606 -0.594 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.487 -0.785 0.600 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.211 -0.675 0.023 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.767 0.180 0.563 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.431 0.947 1.694 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.832 0.847 2.275 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.782 -0.021 1.738 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.500 -1.742 0.019 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.288 -1.147 -1.583 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.721 -1.056 -0.340 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.228 -0.580 0.393 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.846 -1.830 -2.497 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.738 0.807 -1.145 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.571 -0.395 -1.731 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.594 -1.060 -2.624 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.989 -0.792 -2.237 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 8.933 -1.176 -3.287 0.00 0.00 +0.085 C ATOM 27 C LIG 1 10.265 -1.145 -2.557 0.00 0.00 +0.017 C ATOM 28 C LIG 1 9.928 -1.508 -1.117 0.00 0.00 +0.017 C ATOM 29 C LIG 1 8.406 -1.560 -1.060 0.00 0.00 +0.085 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 30 ATOM 30 C LIG 1 -2.880 5.095 -0.310 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -2.801 6.130 -1.250 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -2.898 7.460 -0.836 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.052 7.761 0.515 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.092 6.735 1.457 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.994 5.404 1.049 0.00 0.00 +0.028 A ENDBRANCH 7 30 BRANCH 2 36 ATOM 36 N LIG 1 -4.021 -1.352 0.609 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -4.989 -1.333 0.920 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -3.415 -2.581 0.526 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -2.200 -2.731 0.544 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.314 -3.770 0.446 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -3.777 -5.025 0.768 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -4.569 -6.184 0.715 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -5.918 -6.064 0.347 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -6.453 -4.822 0.005 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -5.654 -3.678 0.047 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -3.989 -7.527 1.083 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -4.163 -7.820 2.402 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.651 -7.618 0.851 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -4.555 -8.556 0.394 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 2 36 BRANCH 5 50 ATOM 50 C LIG 1 -5.383 3.172 0.887 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -5.684 3.544 2.337 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11