REMARK Name = BDB054770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.591 0.615 -1.602 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.309 0.416 -2.895 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -2.177 -0.080 -2.666 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.655 1.331 -3.193 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.194 -0.683 -1.272 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 0.867 -1.124 -2.459 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.256 -0.859 -3.183 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.198 -0.579 -0.113 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 2.668 -0.251 -0.470 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 3.508 -0.432 0.799 0.00 0.00 +0.217 C ATOM 11 N LIG 1 4.714 -1.068 0.592 0.00 0.00 -0.312 N ATOM 12 H LIG 1 5.011 -1.234 -0.361 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 3.137 -0.033 1.900 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 5.678 -1.267 1.667 0.00 0.00 +0.073 C ATOM 15 C LIG 1 6.487 -2.551 1.444 0.00 0.00 +0.022 C ATOM 16 C LIG 1 7.518 -2.422 0.323 0.00 0.00 +0.002 C ATOM 17 C LIG 1 8.425 -1.214 0.529 0.00 0.00 +0.000 C ATOM 18 C LIG 1 7.620 0.071 0.694 0.00 0.00 +0.002 C ATOM 19 C LIG 1 6.595 -0.045 1.822 0.00 0.00 +0.022 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 20 C LIG 1 4.344 1.336 -1.577 0.00 0.00 +0.008 C ATOM 21 C LIG 1 2.896 1.140 -1.114 0.00 0.00 -0.005 C ATOM 22 C LIG 1 2.487 2.314 -0.218 0.00 0.00 +0.008 C ENDBRANCH 9 21 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -1.561 1.110 -0.483 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 -2.977 0.666 -0.631 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 -3.971 1.590 -0.014 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -3.934 2.978 -0.701 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -3.783 1.794 1.504 0.00 0.00 +0.029 C ATOM 28 C LIG 1 -5.383 1.015 -0.308 0.00 0.00 +0.135 C ATOM 29 N LIG 1 -5.585 -0.353 0.165 0.00 0.00 -0.267 N ATOM 30 C LIG 1 -4.553 -1.272 -0.024 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -4.709 -2.497 0.002 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 -3.125 -0.717 -0.104 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 -6.949 -0.789 0.241 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -7.852 -0.244 1.176 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 -7.358 0.872 2.406 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -9.190 -0.657 1.199 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -9.644 -1.620 0.300 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -8.759 -2.181 -0.616 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.423 -1.772 -0.643 0.00 0.00 +0.025 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11