REMARK Name = BDB043182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.705 -1.219 1.142 0.00 0.00 +0.197 C ATOM 2 C LIG 1 0.172 -0.595 2.244 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -0.109 -0.759 3.434 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 1.218 0.235 1.964 0.00 0.00 -0.308 N ATOM 5 H LIG 1 1.671 0.549 2.818 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 1.442 1.160 0.830 0.00 0.00 +0.113 C ATOM 7 C LIG 1 2.969 1.374 0.660 0.00 0.00 +0.243 C ATOM 8 C LIG 1 3.530 0.325 -0.309 0.00 0.00 +0.338 C ATOM 9 O LIG 1 3.167 0.218 -1.473 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 4.485 -0.432 0.294 0.00 0.00 -0.458 OA ATOM 11 C LIG 1 5.229 -1.430 -0.461 0.00 0.00 +0.194 C ATOM 12 C LIG 1 4.355 -2.428 -1.246 0.00 0.00 +0.047 C ATOM 13 C LIG 1 3.305 -3.118 -0.377 0.00 0.00 +0.015 C ATOM 14 C LIG 1 2.106 -3.564 -1.212 0.00 0.00 +0.121 C ATOM 15 C LIG 1 1.037 -4.154 -0.330 0.00 0.00 +0.307 C ATOM 16 O LIG 1 0.941 -5.368 -0.176 0.00 0.00 -0.251 OA ATOM 17 O LIG 1 0.229 -3.300 0.337 0.00 0.00 -0.462 OA ATOM 18 C LIG 1 0.139 -1.882 0.040 0.00 0.00 +0.263 C ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 -2.747 -0.623 -0.100 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -1.710 -0.229 0.737 0.00 0.00 -0.300 N ATOM 21 H LIG 1 -2.007 0.364 1.508 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -2.651 -1.563 -0.885 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -4.022 0.243 -0.006 0.00 0.00 +0.166 C BRANCH 23 25 ATOM 24 C LIG 1 -5.703 -1.475 0.436 0.00 0.00 +0.401 C ATOM 25 N LIG 1 -5.151 -0.577 -0.426 0.00 0.00 -0.269 N ATOM 26 H LIG 1 -5.181 -0.900 -1.387 0.00 0.00 +0.153 HD ATOM 27 O LIG 1 -5.509 -1.491 1.641 0.00 0.00 -0.226 OA BRANCH 24 28 ATOM 28 O LIG 1 -6.450 -2.347 -0.274 0.00 0.00 -0.445 OA BRANCH 28 30 ATOM 29 C LIG 1 -7.777 -4.239 -0.773 0.00 0.00 +0.055 C ATOM 30 C LIG 1 -7.073 -3.490 0.367 0.00 0.00 +0.107 C ATOM 31 C LIG 1 -6.026 -4.419 0.995 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -8.127 -3.050 1.389 0.00 0.00 +0.055 C ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 33 ATOM 33 C LIG 1 -3.860 1.486 -0.883 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 -4.858 2.564 -0.534 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -4.611 3.445 0.529 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.545 4.425 0.869 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.736 4.533 0.155 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.996 3.658 -0.898 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.062 2.678 -1.240 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 7 40 ATOM 40 O LIG 1 3.585 1.435 1.947 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 4.454 0.994 1.869 0.00 0.00 +0.211 HD ENDBRANCH 7 40 BRANCH 6 42 ATOM 42 C LIG 1 0.681 2.479 1.121 0.00 0.00 +0.029 C BRANCH 42 43 ATOM 43 C LIG 1 0.595 3.449 -0.090 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -0.765 4.171 -0.119 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -0.812 5.398 0.781 0.00 0.00 +0.000 C ATOM 46 C LIG 1 0.289 6.409 0.461 0.00 0.00 +0.000 C ATOM 47 C LIG 1 1.344 5.870 -0.498 0.00 0.00 +0.000 C ATOM 48 C LIG 1 1.768 4.454 -0.123 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 6 42 BRANCH 11 49 ATOM 49 C LIG 1 6.271 -0.737 -1.366 0.00 0.00 +0.152 C BRANCH 49 50 ATOM 50 N LIG 1 7.260 -1.646 -1.908 0.00 0.00 -0.278 N ATOM 51 H LIG 1 7.244 -1.906 -2.886 0.00 0.00 +0.152 HD ATOM 52 C LIG 1 8.224 -2.217 -1.134 0.00 0.00 +0.401 C ATOM 53 O LIG 1 8.398 -2.010 0.054 0.00 0.00 -0.226 OA BRANCH 52 54 ATOM 54 O LIG 1 8.970 -3.056 -1.892 0.00 0.00 -0.446 OA BRANCH 54 55 ATOM 55 C LIG 1 10.063 -3.717 -1.212 0.00 0.00 +0.289 C BRANCH 55 56 ATOM 56 C LIG 1 11.428 -3.063 -1.499 0.00 0.00 +0.224 C ATOM 57 CL LIG 1 11.773 -3.077 -3.264 0.00 0.00 -0.080 Cl ATOM 58 CL LIG 1 12.721 -3.995 -0.674 0.00 0.00 -0.080 Cl ATOM 59 CL LIG 1 11.500 -1.369 -0.922 0.00 0.00 -0.080 Cl ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 52 54 ENDBRANCH 49 50 ENDBRANCH 11 49 TORSDOF 15