REMARK Name = BDB041716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.843 2.083 -0.105 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.274 1.830 0.712 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.621 0.575 1.176 0.00 0.00 +0.022 A ATOM 4 C LIG 1 1.517 0.819 2.230 0.00 0.00 +0.141 A ATOM 5 N LIG 1 1.800 2.117 2.357 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.032 -0.640 0.614 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.529 -0.314 0.472 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.236 2.686 1.251 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -1.717 0.998 -0.356 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.668 1.092 -1.142 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.393 -1.825 1.471 0.00 0.00 -0.033 A ATOM 12 C LIG 1 1.502 -2.641 1.111 0.00 0.00 -0.026 A ATOM 13 C LIG 1 1.887 -3.698 1.959 0.00 0.00 +0.005 A ATOM 14 C LIG 1 1.196 -3.960 3.140 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.110 -3.171 3.494 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.284 -2.115 2.672 0.00 0.00 +0.004 A BRANCH 12 17 ATOM 17 C LIG 1 2.302 -2.425 -0.157 0.00 0.00 +0.140 C BRANCH 17 18 ATOM 18 N LIG 1 3.062 -1.201 -0.096 0.00 0.00 -0.307 N ATOM 19 H LIG 1 3.533 -0.979 0.771 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 3.400 -0.502 -1.231 0.00 0.00 +0.240 C ATOM 21 O LIG 1 2.990 -0.818 -2.344 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 4.289 0.649 -0.955 0.00 0.00 +0.011 C ATOM 23 C LIG 1 5.019 1.622 -1.842 0.00 0.00 +0.044 C ATOM 24 C LIG 1 5.472 2.307 -0.534 0.00 0.00 +0.032 C ATOM 25 C LIG 1 4.699 1.224 0.194 0.00 0.00 -0.018 C ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 26 ATOM 26 C LIG 1 1.787 3.896 0.754 0.00 0.00 +0.067 A ATOM 27 C LIG 1 1.860 4.130 -0.624 0.00 0.00 +0.028 A ATOM 28 C LIG 1 2.441 5.306 -1.103 0.00 0.00 +0.002 A ATOM 29 C LIG 1 2.976 6.236 -0.211 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.943 5.986 1.160 0.00 0.00 +0.002 A ATOM 31 C LIG 1 2.363 4.812 1.645 0.00 0.00 +0.028 A ENDBRANCH 8 26 BRANCH 7 32 ATOM 32 N LIG 1 -2.280 -1.386 -0.197 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -2.433 -1.251 -1.191 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -3.211 -2.138 0.487 0.00 0.00 +0.245 C ATOM 35 O LIG 1 -3.393 -2.054 1.696 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.041 -3.070 -0.328 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -5.287 -3.468 0.179 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -6.108 -4.348 -0.545 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -5.650 -4.842 -1.777 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -4.404 -4.460 -2.278 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -3.598 -3.578 -1.555 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 -7.440 -4.792 0.012 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -8.362 -5.040 -0.962 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -8.015 -3.874 0.839 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -7.342 -5.943 0.732 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -1.306 3.659 -2.001 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -1.330 3.408 -0.497 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9