REMARK Name = BDB051518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.183 0.425 0.593 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.966 -0.739 0.592 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.340 -1.990 0.573 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.043 -2.121 0.560 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.835 -0.967 0.580 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.228 -1.186 0.581 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.754 -2.423 0.533 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.894 -3.443 0.510 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.561 -3.351 0.529 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.208 0.307 0.588 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.115 2.809 0.426 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.864 1.615 0.605 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 3.097 -0.062 0.658 0.00 0.00 -0.299 N ATOM 14 H LIG 1 2.850 0.479 1.480 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.486 -0.009 0.409 0.00 0.00 +0.032 A ATOM 16 C LIG 1 5.245 1.013 0.990 0.00 0.00 +0.024 A ATOM 17 C LIG 1 6.613 1.143 0.716 0.00 0.00 +0.012 A ATOM 18 C LIG 1 7.269 0.271 -0.168 0.00 0.00 +0.007 A ATOM 19 C LIG 1 6.496 -0.726 -0.779 0.00 0.00 +0.012 A ATOM 20 C LIG 1 5.126 -0.853 -0.503 0.00 0.00 +0.024 A BRANCH 18 21 ATOM 21 C LIG 1 8.714 0.459 -0.414 0.00 0.00 +0.109 A ATOM 22 S LIG 1 9.629 -0.635 -1.382 0.00 0.00 -0.067 S ATOM 23 C LIG 1 11.053 0.290 -1.120 0.00 0.00 +0.042 A ATOM 24 C LIG 1 10.739 1.378 -0.305 0.00 0.00 +0.079 A ATOM 25 C LIG 1 11.761 2.285 0.047 0.00 0.00 +0.032 A ATOM 26 C LIG 1 13.062 2.078 -0.424 0.00 0.00 +0.040 A ATOM 27 C LIG 1 13.339 0.985 -1.233 0.00 0.00 +0.125 A ATOM 28 F LIG 1 14.591 0.803 -1.675 0.00 0.00 -0.205 F ATOM 29 C LIG 1 12.354 0.071 -1.599 0.00 0.00 +0.055 A ATOM 30 N LIG 1 9.416 1.459 0.087 0.00 0.00 -0.239 NA ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 31 ATOM 31 O LIG 1 -3.325 -0.550 0.610 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.163 -1.697 0.491 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -5.622 -1.240 0.461 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -5.920 -0.383 -0.779 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -7.300 0.091 -0.924 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -7.762 0.973 0.160 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -8.857 0.359 1.065 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -10.040 -0.161 0.350 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -11.165 0.767 0.412 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -9.723 -0.493 -1.056 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -8.267 -0.973 -1.240 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9