REMARK Name = BDB033018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.083 -2.140 -1.981 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.542 -1.790 -1.667 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -2.211 -0.874 -2.699 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -1.723 0.574 -2.749 0.00 0.00 +0.002 C BRANCH 4 5 ATOM 5 C LIG 1 -1.849 1.384 -1.450 0.00 0.00 +0.019 C BRANCH 5 6 ATOM 6 C LIG 1 -3.290 1.747 -1.076 0.00 0.00 +0.101 C BRANCH 6 7 ATOM 7 N LIG 1 -3.984 0.596 -0.521 0.00 0.00 -0.344 N ATOM 8 H LIG 1 -3.446 0.084 0.175 0.00 0.00 +0.146 HD BRANCH 7 13 ATOM 9 C LIG 1 -7.274 -0.618 0.680 0.00 0.00 +0.047 A ATOM 10 C LIG 1 -8.139 0.378 0.181 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -7.610 1.453 -0.549 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -6.230 1.563 -0.754 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -5.347 0.613 -0.240 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -5.894 -0.480 0.457 0.00 0.00 +0.047 A BRANCH 9 17 ATOM 15 C LIG 1 -8.058 -3.832 2.513 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -7.145 -2.721 2.054 0.00 0.00 +0.214 C ATOM 17 N LIG 1 -7.816 -1.747 1.343 0.00 0.00 -0.285 N ATOM 18 H LIG 1 -8.834 -1.828 1.289 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -5.957 -2.718 2.357 0.00 0.00 -0.276 OA ENDBRANCH 9 17 BRANCH 10 20 ATOM 20 C LIG 1 -9.620 0.283 0.391 0.00 0.00 +0.251 C ATOM 21 N LIG 1 -10.277 1.488 0.504 0.00 0.00 -0.261 N ATOM 22 H LIG 1 -9.752 2.347 0.588 0.00 0.00 +0.157 HD ATOM 23 O LIG 1 -10.121 -0.833 0.487 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 -11.630 1.681 0.619 0.00 0.00 +0.167 A ATOM 25 S LIG 1 -12.770 0.425 0.488 0.00 0.00 -0.028 S ATOM 26 C LIG 1 -14.023 1.555 0.708 0.00 0.00 +0.187 A ATOM 27 C LIG 1 -13.512 2.830 0.866 0.00 0.00 +0.078 A ATOM 28 C LIG 1 -14.246 4.107 1.081 0.00 0.00 +0.068 C ATOM 29 N LIG 1 -12.122 2.884 0.806 0.00 0.00 -0.227 NA BRANCH 26 30 ATOM 30 N LIG 1 -15.393 1.132 0.708 0.00 0.00 +0.065 N ATOM 31 O LIG 1 -15.641 -0.048 0.433 0.00 0.00 -0.126 OA ATOM 32 O LIG 1 -16.242 1.991 0.975 0.00 0.00 -0.126 OA ENDBRANCH 26 30 ENDBRANCH 21 24 ENDBRANCH 10 20 ENDBRANCH 7 13 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 0.971 -1.217 -1.362 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 1.074 -1.253 0.167 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 1.385 -2.622 0.789 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 2.610 -3.334 0.215 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 3.805 -2.517 0.264 0.00 0.00 -0.315 N ATOM 38 H LIG 1 4.015 -1.978 -0.571 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 4.653 -2.511 1.344 0.00 0.00 +0.215 C ATOM 40 O LIG 1 4.437 -3.161 2.366 0.00 0.00 -0.276 OA BRANCH 39 41 ATOM 41 C LIG 1 5.857 -1.588 1.248 0.00 0.00 +0.130 C BRANCH 41 42 ATOM 42 C LIG 1 6.628 -1.733 -0.065 0.00 0.00 +0.183 C ATOM 43 C LIG 1 6.112 -0.839 -1.145 0.00 0.00 +0.163 A ATOM 44 N LIG 1 6.317 0.531 -1.201 0.00 0.00 -0.275 N ATOM 45 C LIG 1 5.543 0.932 -2.287 0.00 0.00 +0.135 A ATOM 46 N LIG 1 4.897 -0.106 -2.780 0.00 0.00 -0.134 NA ATOM 47 C LIG 1 5.491 2.288 -2.883 0.00 0.00 +0.088 C ATOM 48 C LIG 1 7.066 1.257 -0.267 0.00 0.00 +0.097 A ATOM 49 S LIG 1 6.697 2.879 0.023 0.00 0.00 -0.075 S ATOM 50 C LIG 1 7.745 2.954 1.362 0.00 0.00 -0.008 A ATOM 51 C LIG 1 8.405 1.751 1.574 0.00 0.00 -0.029 A ATOM 52 C LIG 1 9.337 1.514 2.726 0.00 0.00 +0.045 C ATOM 53 C LIG 1 7.830 4.215 2.160 0.00 0.00 +0.052 C ATOM 54 C LIG 1 8.075 0.770 0.545 0.00 0.00 +0.035 A ATOM 55 C LIG 1 8.713 -0.539 0.370 0.00 0.00 +0.076 C ATOM 56 N LIG 1 5.250 -1.209 -2.070 0.00 0.00 -0.132 NA ATOM 57 N LIG 1 8.071 -1.620 0.117 0.00 0.00 -0.271 NA BRANCH 55 58 ATOM 58 C LIG 1 10.202 -0.625 0.452 0.00 0.00 +0.001 A ATOM 59 C LIG 1 11.020 0.388 -0.069 0.00 0.00 +0.011 A ATOM 60 C LIG 1 12.412 0.261 -0.012 0.00 0.00 +0.020 A ATOM 61 C LIG 1 12.984 -0.880 0.552 0.00 0.00 +0.041 A ATOM 62 CL LIG 1 14.696 -1.033 0.619 0.00 0.00 -0.084 Cl ATOM 63 C LIG 1 12.177 -1.898 1.058 0.00 0.00 +0.020 A ATOM 64 C LIG 1 10.787 -1.774 1.002 0.00 0.00 +0.011 A ENDBRANCH 55 58 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 19