REMARK Name = BDB029517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.812 -1.147 0.883 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.772 -1.815 1.871 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -4.994 -0.961 1.201 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -3.969 -1.040 2.121 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -4.156 -0.749 3.072 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -4.929 -1.442 0.074 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -6.168 -0.138 1.688 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -11.469 -0.945 -3.979 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -10.822 -0.902 -2.631 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -10.419 0.209 -1.901 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -10.548 1.618 -2.400 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -9.861 -0.173 -0.609 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -9.486 0.744 0.483 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -8.396 0.643 1.164 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -7.426 -0.419 0.863 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -8.021 -1.752 1.194 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -9.075 -2.272 0.462 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -9.208 -3.567 0.945 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -10.206 -4.572 0.511 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -8.357 -3.757 1.935 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -7.621 -2.620 2.097 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -9.750 -1.554 -0.533 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -10.470 -2.363 -1.825 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -10.440 1.835 0.852 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -9.927 3.062 1.296 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -10.793 4.097 1.657 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -12.172 3.901 1.587 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -13.240 5.174 2.030 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -12.692 2.678 1.164 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -11.827 1.641 0.803 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -1.306 0.211 1.378 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 -0.400 0.919 0.366 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 0.920 0.212 0.043 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 1.830 0.046 1.265 0.00 0.00 +0.009 C BRANCH 34 35 ATOM 35 C LIG 1 3.214 -0.490 0.897 0.00 0.00 +0.096 C BRANCH 35 36 ATOM 36 C LIG 1 4.112 0.542 0.224 0.00 0.00 +0.217 C ATOM 37 N LIG 1 5.323 -0.016 -0.157 0.00 0.00 -0.285 N ATOM 38 H LIG 1 5.492 -0.972 0.130 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 3.779 1.712 0.084 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 6.362 0.606 -0.879 0.00 0.00 +0.034 A ATOM 41 C LIG 1 7.550 -0.116 -1.041 0.00 0.00 +0.036 A ATOM 42 C LIG 1 8.621 0.437 -1.754 0.00 0.00 +0.039 A ATOM 43 C LIG 1 8.498 1.688 -2.359 0.00 0.00 +0.013 A ATOM 44 C LIG 1 7.317 2.410 -2.202 0.00 0.00 +0.003 A ATOM 45 C LIG 1 6.259 1.875 -1.458 0.00 0.00 +0.023 A BRANCH 42 46 ATOM 46 C LIG 1 9.851 -0.370 -1.908 0.00 0.00 +0.247 C ATOM 47 N LIG 1 11.059 0.172 -1.506 0.00 0.00 -0.297 N ATOM 48 C LIG 1 12.291 -0.601 -1.625 0.00 0.00 +0.124 C ATOM 49 C LIG 1 13.240 -0.001 -0.576 0.00 0.00 +0.065 C ATOM 50 C LIG 1 14.693 -0.091 -1.010 0.00 0.00 +0.227 C ATOM 51 O LIG 1 15.052 -0.336 -2.157 0.00 0.00 -0.275 OA ATOM 52 N LIG 1 15.626 0.160 -0.033 0.00 0.00 -0.256 N ATOM 53 H LIG 1 16.584 0.079 -0.349 0.00 0.00 +0.157 HD ATOM 54 C LIG 1 15.465 -0.129 1.298 0.00 0.00 +0.219 C ATOM 55 O LIG 1 16.433 -0.336 2.023 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 14.049 -0.156 1.818 0.00 0.00 +0.097 C ATOM 57 C LIG 1 13.086 -0.715 0.778 0.00 0.00 +0.027 C ATOM 58 C LIG 1 12.779 1.469 -0.550 0.00 0.00 +0.036 C ATOM 59 C LIG 1 11.269 1.385 -0.732 0.00 0.00 +0.109 C ATOM 60 O LIG 1 9.739 -1.510 -2.351 0.00 0.00 -0.270 OA ENDBRANCH 42 46 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 13