REMARK Name = BDB001449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.249 0.145 0.265 0.00 0.00 -0.266 N ATOM 2 C LIG 1 -2.234 1.005 -0.406 0.00 0.00 +0.194 C ATOM 3 C LIG 1 -1.626 1.487 -1.740 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -1.321 2.649 -2.002 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.488 0.538 -2.730 0.00 0.00 -0.283 N ATOM 6 H LIG 1 -1.304 0.945 -3.641 0.00 0.00 +0.155 HD ATOM 7 C LIG 1 -1.773 -0.836 -2.643 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -1.667 -1.606 -1.470 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -2.003 -2.971 -1.492 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -2.442 -3.563 -2.674 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -2.517 -2.816 -3.846 0.00 0.00 +0.016 A ATOM 12 I LIG 1 -2.945 -5.577 -2.697 0.00 0.00 -0.044 I ATOM 13 C LIG 1 -2.170 -1.462 -3.832 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.984 -1.122 -0.245 0.00 0.00 +0.250 C ATOM 15 O LIG 1 -0.105 -1.853 0.209 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 -2.927 2.047 0.470 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -4.066 1.656 1.204 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.734 2.559 2.036 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -4.269 3.865 2.153 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -5.088 4.975 3.179 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.142 4.272 1.448 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.474 3.369 0.614 0.00 0.00 +0.007 A ENDBRANCH 2 16 BRANCH 1 23 ATOM 23 C LIG 1 -0.331 0.723 1.287 0.00 0.00 +0.194 C BRANCH 23 24 ATOM 24 C LIG 1 -0.337 -0.051 2.609 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -1.398 0.142 3.513 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -1.445 -0.551 4.726 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -0.433 -1.449 5.049 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -0.491 -2.305 6.540 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 0.626 -1.657 4.171 0.00 0.00 +0.020 A ATOM 30 C LIG 1 0.674 -0.961 2.958 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 33 ATOM 31 N LIG 1 1.632 0.300 -0.207 0.00 0.00 -0.313 N ATOM 32 H LIG 1 1.291 -0.661 -0.199 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.091 1.108 0.775 0.00 0.00 +0.238 C ATOM 34 O LIG 1 1.732 2.032 1.279 0.00 0.00 -0.273 OA BRANCH 31 35 ATOM 35 C LIG 1 2.993 0.499 -0.653 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 3.257 -0.248 -1.956 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 4.636 0.045 -2.558 0.00 0.00 +0.013 C BRANCH 37 38 ATOM 38 C LIG 1 5.824 -0.413 -1.709 0.00 0.00 +0.120 C BRANCH 38 40 ATOM 39 O LIG 1 5.322 -2.718 -2.299 0.00 0.00 -0.251 OA ATOM 40 C LIG 1 5.964 -1.917 -1.639 0.00 0.00 +0.305 C BRANCH 40 41 ATOM 41 O LIG 1 6.916 -2.304 -0.759 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 7.365 -1.564 -0.308 0.00 0.00 +0.295 HD ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 23 33 ENDBRANCH 1 23 TORSDOF 10