REMARK Name = BDB004178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.695 2.720 -1.139 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.341 2.017 0.173 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 0.971 2.563 0.747 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.318 1.902 2.082 0.00 0.00 +0.002 C BRANCH 4 5 ATOM 5 C LIG 1 2.565 2.502 2.742 0.00 0.00 +0.019 C BRANCH 5 6 ATOM 6 C LIG 1 3.865 2.291 1.966 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 N LIG 1 4.209 0.890 1.829 0.00 0.00 -0.315 N ATOM 8 H LIG 1 3.835 0.379 1.040 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 4.870 0.205 2.827 0.00 0.00 +0.213 C ATOM 10 O LIG 1 5.224 0.726 3.880 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 5.064 -1.268 2.515 0.00 0.00 +0.100 C BRANCH 11 12 ATOM 12 C LIG 1 6.189 -1.904 3.330 0.00 0.00 +0.044 C BRANCH 12 13 ATOM 13 C LIG 1 7.557 -1.590 2.765 0.00 0.00 -0.043 A ATOM 14 C LIG 1 8.258 -0.454 3.197 0.00 0.00 +0.052 A ATOM 15 C LIG 1 9.491 -0.201 2.630 0.00 0.00 +0.157 A ATOM 16 O LIG 1 10.309 0.869 2.952 0.00 0.00 -0.407 OA ATOM 17 C LIG 1 11.414 0.664 2.118 0.00 0.00 +0.422 A ATOM 18 N LIG 1 11.245 -0.456 1.324 0.00 0.00 -0.262 N ATOM 19 O LIG 1 12.385 1.409 2.099 0.00 0.00 -0.223 OA ATOM 20 C LIG 1 10.034 -1.023 1.662 0.00 0.00 +0.091 A ATOM 21 C LIG 1 9.383 -2.156 1.226 0.00 0.00 +0.030 A ATOM 22 C LIG 1 8.128 -2.433 1.782 0.00 0.00 +0.006 A BRANCH 18 23 ATOM 23 C LIG 1 12.226 -0.939 0.366 0.00 0.00 +0.180 C ATOM 24 C LIG 1 12.845 -2.283 0.788 0.00 0.00 +0.242 C ATOM 25 O LIG 1 12.515 -2.892 1.807 0.00 0.00 -0.273 OA ATOM 26 N LIG 1 13.873 -2.808 0.029 0.00 0.00 -0.255 N ATOM 27 H LIG 1 14.330 -3.572 0.513 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 14.669 -2.250 -0.944 0.00 0.00 +0.219 C ATOM 29 O LIG 1 15.846 -2.598 -1.044 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 14.091 -1.183 -1.846 0.00 0.00 +0.096 C ATOM 31 C LIG 1 12.619 -1.419 -2.152 0.00 0.00 +0.012 C ATOM 32 C LIG 1 11.678 -0.903 -1.066 0.00 0.00 +0.035 C ENDBRANCH 18 23 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -1.914 2.127 -1.847 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 -3.198 2.209 -1.023 0.00 0.00 +0.104 C BRANCH 34 36 ATOM 35 C LIG 1 -4.684 0.575 -2.130 0.00 0.00 +0.215 C ATOM 36 N LIG 1 -4.366 1.876 -1.812 0.00 0.00 -0.315 N ATOM 37 H LIG 1 -5.145 2.536 -1.778 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -3.987 -0.393 -1.833 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 -5.999 0.416 -2.862 0.00 0.00 +0.130 C BRANCH 39 47 ATOM 40 C LIG 1 -10.724 -2.703 2.535 0.00 0.00 +0.052 C ATOM 41 C LIG 1 -10.176 -1.821 1.458 0.00 0.00 -0.008 A ATOM 42 C LIG 1 -10.015 -2.106 0.108 0.00 0.00 -0.029 A ATOM 43 C LIG 1 -10.364 -3.432 -0.503 0.00 0.00 +0.045 C ATOM 44 C LIG 1 -9.474 -0.964 -0.619 0.00 0.00 +0.035 A ATOM 45 C LIG 1 -9.318 -0.858 -2.081 0.00 0.00 +0.076 C ATOM 46 N LIG 1 -8.271 -0.374 -2.657 0.00 0.00 -0.271 NA ATOM 47 C LIG 1 -7.127 0.103 -1.877 0.00 0.00 +0.183 C ATOM 48 C LIG 1 -7.531 1.307 -1.082 0.00 0.00 +0.163 A ATOM 49 N LIG 1 -8.438 1.217 -0.039 0.00 0.00 -0.275 N ATOM 50 C LIG 1 -8.386 2.474 0.553 0.00 0.00 +0.135 A ATOM 51 C LIG 1 -9.182 2.936 1.715 0.00 0.00 +0.088 C ATOM 52 N LIG 1 -7.565 3.249 -0.129 0.00 0.00 -0.134 NA ATOM 53 N LIG 1 -7.046 2.528 -1.160 0.00 0.00 -0.132 NA ATOM 54 C LIG 1 -9.149 0.051 0.267 0.00 0.00 +0.097 A ATOM 55 S LIG 1 -9.634 -0.254 1.853 0.00 0.00 -0.075 S BRANCH 45 56 ATOM 56 C LIG 1 -10.454 -1.287 -2.952 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -10.174 -1.869 -4.196 0.00 0.00 +0.011 A ATOM 58 C LIG 1 -11.217 -2.256 -5.043 0.00 0.00 +0.020 A ATOM 59 C LIG 1 -12.538 -2.049 -4.651 0.00 0.00 +0.041 A ATOM 60 CL LIG 1 -13.823 -2.523 -5.694 0.00 0.00 -0.084 Cl ATOM 61 C LIG 1 -12.826 -1.455 -3.422 0.00 0.00 +0.020 A ATOM 62 C LIG 1 -11.785 -1.068 -2.573 0.00 0.00 +0.011 A ENDBRANCH 45 56 ENDBRANCH 39 47 ENDBRANCH 35 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16