REMARK Name = BDB019506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.497 1.405 2.011 0.00 0.00 -0.221 N ATOM 2 C LIG 1 -1.791 0.630 1.110 0.00 0.00 +0.075 A ATOM 3 C LIG 1 -2.729 -0.230 0.508 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -2.241 -1.155 -0.445 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -0.882 -1.164 -0.809 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.040 -0.293 -0.223 0.00 0.00 -0.012 A ATOM 7 C LIG 1 -4.010 0.129 1.036 0.00 0.00 +0.069 A ATOM 8 CL LIG 1 -5.525 -0.508 0.600 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 -0.424 0.607 0.755 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -3.836 1.141 1.948 0.00 0.00 +0.132 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.457 -0.314 -0.612 0.00 0.00 +0.019 A ATOM 12 C LIG 1 2.499 -0.269 0.292 0.00 0.00 +0.124 A ATOM 13 N LIG 1 3.809 -0.273 -0.040 0.00 0.00 -0.220 NA ATOM 14 C LIG 1 4.136 -0.330 -1.349 0.00 0.00 +0.235 A ATOM 15 N LIG 1 3.184 -0.381 -2.307 0.00 0.00 -0.220 NA ATOM 16 C LIG 1 1.889 -0.371 -1.921 0.00 0.00 +0.124 A BRANCH 14 17 ATOM 17 N LIG 1 5.512 -0.331 -1.728 0.00 0.00 -0.290 N ATOM 18 C LIG 1 6.539 -0.265 -0.777 0.00 0.00 +0.112 A ATOM 19 C LIG 1 7.838 -0.262 -1.136 0.00 0.00 +0.104 A ATOM 20 N LIG 1 8.238 -0.326 -2.479 0.00 0.00 -0.348 N ATOM 21 C LIG 1 7.206 -0.397 -3.429 0.00 0.00 +0.104 A ATOM 22 C LIG 1 5.907 -0.399 -3.071 0.00 0.00 +0.112 A BRANCH 20 23 ATOM 23 C LIG 1 9.669 -0.334 -2.845 0.00 0.00 +0.081 C ATOM 24 C LIG 1 10.018 0.870 -3.719 0.00 0.00 +0.030 C ATOM 25 C LIG 1 10.050 -1.651 -3.522 0.00 0.00 +0.030 C ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 26 ATOM 26 C LIG 1 -3.109 -2.144 -1.109 0.00 0.00 +0.245 C ATOM 27 N LIG 1 -3.729 -3.030 -0.267 0.00 0.00 -0.307 N ATOM 28 H LIG 1 -3.522 -3.016 0.727 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -3.168 -2.170 -2.331 0.00 0.00 -0.270 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.534 -4.135 -0.742 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 -5.858 -4.122 -0.043 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -5.815 -4.339 1.437 0.00 0.00 +0.255 A ATOM 33 O LIG 1 -4.753 -4.467 2.041 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -7.017 -4.372 2.097 0.00 0.00 -0.326 N ATOM 35 H LIG 1 -6.959 -4.517 3.099 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 -8.241 -4.197 1.498 0.00 0.00 +0.017 A ATOM 37 C LIG 1 -9.450 -4.246 2.380 0.00 0.00 +0.063 C ATOM 38 C LIG 1 -8.287 -3.990 0.175 0.00 0.00 +0.041 A ATOM 39 C LIG 1 -7.069 -3.959 -0.607 0.00 0.00 +0.052 A ATOM 40 CL LIG 1 -7.277 -3.706 -2.307 0.00 0.00 -0.083 Cl ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 4 26 BRANCH 1 41 ATOM 41 S LIG 1 -1.850 2.688 2.931 0.00 0.00 +0.061 S ATOM 42 O LIG 1 -0.539 2.224 3.343 0.00 0.00 -0.152 OA ATOM 43 O LIG 1 -2.873 3.004 3.910 0.00 0.00 -0.152 OA BRANCH 41 44 ATOM 44 C LIG 1 -1.612 4.180 1.924 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -2.897 4.725 1.335 0.00 0.00 +0.034 C ATOM 46 C LIG 1 -1.867 4.083 0.439 0.00 0.00 +0.034 C BRANCH 44 47 ATOM 47 C LIG 1 -0.576 5.073 2.544 0.00 0.00 +0.058 C BRANCH 47 49 ATOM 48 C LIG 1 -0.640 7.588 2.458 0.00 0.00 +0.004 C ATOM 49 C LIG 1 -0.342 6.411 1.892 0.00 0.00 -0.032 C ENDBRANCH 47 49 ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 10