REMARK Name = BDB019329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.520 -2.230 -0.823 0.00 0.00 +0.048 C ATOM 2 C LIG 1 3.261 -0.919 -0.111 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.939 -0.339 -0.131 0.00 0.00 +0.142 A ATOM 4 N LIG 1 1.733 0.860 0.572 0.00 0.00 -0.303 N ATOM 5 C LIG 1 0.426 1.158 0.383 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.521 2.197 0.803 0.00 0.00 +0.075 C ATOM 7 C LIG 1 -1.865 1.673 0.142 0.00 0.00 +0.073 C ATOM 8 N LIG 1 -2.880 1.257 1.120 0.00 0.00 -0.281 NA ATOM 9 C LIG 1 -3.589 0.092 0.548 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -4.400 -0.689 1.560 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -5.724 -0.770 1.124 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -6.701 -1.433 1.836 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -6.314 -2.030 3.036 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.987 -1.953 3.497 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -7.486 -2.873 3.975 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -5.879 -0.092 -0.075 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -6.742 0.016 -0.589 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -4.015 -1.275 2.756 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -2.429 -0.729 -0.070 0.00 0.00 +0.066 C ATOM 20 C LIG 1 -4.683 0.480 -0.500 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -4.555 1.160 -1.506 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -1.524 0.349 -0.686 0.00 0.00 +0.067 C ATOM 23 C LIG 1 -0.089 0.176 -0.403 0.00 0.00 +0.069 A ATOM 24 C LIG 1 2.720 1.521 1.283 0.00 0.00 +0.094 A ATOM 25 C LIG 1 3.956 0.999 1.302 0.00 0.00 +0.031 A ATOM 26 N LIG 1 0.827 -0.761 -0.727 0.00 0.00 -0.232 NA ATOM 27 C LIG 1 4.226 -0.242 0.572 0.00 0.00 +0.045 A ENDROOT BRANCH 19 28 ATOM 28 C LIG 1 -2.803 -1.919 -0.938 0.00 0.00 -0.001 A ATOM 29 C LIG 1 -3.089 -1.841 -2.303 0.00 0.00 +0.164 A ATOM 30 F LIG 1 -3.051 -0.668 -2.948 0.00 0.00 -0.202 F ATOM 31 C LIG 1 -3.435 -2.999 -2.990 0.00 0.00 +0.165 A ATOM 32 CL LIG 1 -3.814 -2.968 -4.665 0.00 0.00 -0.059 Cl ATOM 33 N LIG 1 -3.523 -4.226 -2.429 0.00 0.00 -0.241 NA ATOM 34 C LIG 1 -3.236 -4.293 -1.115 0.00 0.00 +0.113 A ATOM 35 C LIG 1 -2.882 -3.191 -0.344 0.00 0.00 +0.026 A ENDBRANCH 19 28 BRANCH 27 36 ATOM 36 C LIG 1 5.623 -0.769 0.621 0.00 0.00 +0.247 C ATOM 37 N LIG 1 6.439 -0.493 -0.468 0.00 0.00 -0.298 N ATOM 38 C LIG 1 6.052 0.339 -1.612 0.00 0.00 +0.108 C ATOM 39 C LIG 1 7.261 0.994 -2.272 0.00 0.00 +0.019 C ATOM 40 C LIG 1 8.298 -0.032 -2.731 0.00 0.00 +0.003 C ATOM 41 C LIG 1 8.269 -1.320 -1.909 0.00 0.00 +0.019 C ATOM 42 C LIG 1 7.779 -1.078 -0.486 0.00 0.00 +0.108 C ATOM 43 O LIG 1 5.990 -1.400 1.610 0.00 0.00 -0.270 OA ENDBRANCH 27 36 BRANCH 8 44 ATOM 44 C LIG 1 -3.623 2.307 1.798 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 -4.210 3.385 0.940 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -3.439 4.645 0.625 0.00 0.00 +0.005 C ATOM 47 C LIG 1 -4.605 4.700 1.570 0.00 0.00 +0.005 C ENDBRANCH 44 45 ENDBRANCH 8 44 TORSDOF 4