REMARK Name = BDB041906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.151 -0.110 0.105 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.357 -0.761 -0.599 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.642 0.099 -0.766 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.666 -0.477 -1.169 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.662 1.462 -0.441 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.563 1.970 0.254 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.331 3.250 0.755 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.450 3.191 1.793 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.822 2.021 1.620 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.633 1.681 2.441 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -2.457 1.241 0.625 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.330 -0.436 -1.477 0.00 0.00 -0.030 A ATOM 13 C LIG 1 0.235 -0.576 -0.612 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -0.974 0.104 -0.849 0.00 0.00 -0.037 A ATOM 15 C LIG 1 -1.063 0.927 -1.988 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.025 1.080 -2.848 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.215 0.404 -2.593 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 2.619 -1.172 -1.219 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 4.977 -0.588 -0.894 0.00 0.00 +0.241 C ATOM 20 N LIG 1 3.651 -0.257 -0.792 0.00 0.00 -0.307 N ATOM 21 H LIG 1 3.377 0.536 -0.231 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.382 -1.641 -1.373 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 5.694 1.736 -0.492 0.00 0.00 +0.019 C ATOM 24 C LIG 1 5.922 0.419 -0.324 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 7.162 -0.149 0.339 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 8.411 0.530 -0.077 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 8.776 0.128 -1.443 0.00 0.00 +0.105 C BRANCH 26 28 ATOM 28 C LIG 1 9.592 0.314 0.798 0.00 0.00 +0.108 C ATOM 29 C LIG 1 9.342 0.792 2.236 0.00 0.00 +0.181 C ATOM 30 O LIG 1 9.240 -0.577 2.715 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 9.713 -1.076 1.434 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 32 ATOM 32 C LIG 1 -3.712 4.521 0.246 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.002 4.693 -1.115 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -4.331 5.959 -1.603 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.357 7.057 -0.743 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.038 6.896 0.606 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.703 5.634 1.100 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.842 -1.989 0.075 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -4.837 -2.159 -0.051 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.041 -3.097 0.233 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -1.841 -3.100 -0.012 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.711 -4.343 0.705 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -3.091 -5.573 0.444 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -3.673 -6.778 0.875 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -4.896 -6.732 1.562 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -5.509 -5.508 1.841 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.916 -4.314 1.421 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -2.996 -8.095 0.581 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -3.176 -8.496 -0.708 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -3.452 -9.119 1.358 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -1.650 -8.054 0.779 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.984 2.105 -0.454 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.777 1.818 0.818 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 12