REMARK Name = BDB038062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.528 -1.583 2.349 0.00 0.00 -0.300 N ATOM 2 C LIG 1 3.092 -1.742 3.732 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.657 -2.265 3.788 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.695 -1.393 2.951 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.243 -1.230 1.521 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.686 -0.707 1.536 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.916 -3.641 -0.240 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.052 -4.867 0.388 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.671 -6.268 -0.393 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.662 -4.912 1.703 0.00 0.00 +0.137 A ATOM 11 N LIG 1 4.165 -3.856 2.373 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 4.035 -2.701 1.702 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.401 -2.579 0.416 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.369 -3.486 -1.572 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.085 -4.264 -2.155 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 7.246 2.328 -2.293 0.00 0.00 +0.186 A ATOM 17 C LIG 1 7.229 2.333 -3.804 0.00 0.00 +0.293 A ATOM 18 O LIG 1 7.624 3.340 -4.398 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 6.781 1.189 -4.460 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.734 1.205 -5.914 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.406 0.011 -3.752 0.00 0.00 +0.052 A ATOM 22 C LIG 1 6.452 0.015 -2.354 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.093 -1.134 -1.629 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.682 -2.307 -2.273 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.659 -2.307 -3.671 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.007 -1.163 -4.403 0.00 0.00 +0.028 A ATOM 27 C LIG 1 6.881 1.214 -1.637 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 7.674 3.508 -1.709 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 7.863 3.565 -0.303 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 11.411 2.225 -0.453 0.00 0.00 +0.128 C ATOM 31 N LIG 1 10.192 2.955 -0.682 0.00 0.00 -0.316 N ATOM 32 H LIG 1 9.989 3.293 -1.619 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 9.118 2.834 0.176 0.00 0.00 +0.250 C ATOM 34 O LIG 1 9.156 2.226 1.243 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -0.724 -2.007 3.017 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -1.836 -1.284 2.397 0.00 0.00 -0.294 NA ATOM 37 C LIG 1 -2.078 -1.628 0.979 0.00 0.00 +0.071 C ATOM 38 C LIG 1 -3.227 -2.642 0.932 0.00 0.00 +0.026 C ATOM 39 C LIG 1 -2.370 -0.407 0.060 0.00 0.00 +0.123 C ATOM 40 N LIG 1 -3.412 0.471 0.614 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -3.282 0.749 2.064 0.00 0.00 +0.123 C ATOM 42 C LIG 1 -1.989 0.150 2.705 0.00 0.00 +0.071 C ATOM 43 C LIG 1 -2.058 0.408 4.219 0.00 0.00 +0.026 C BRANCH 40 44 ATOM 44 C LIG 1 -4.681 0.593 0.051 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -5.573 1.583 0.497 0.00 0.00 +0.062 A ATOM 46 C LIG 1 -6.863 1.712 -0.026 0.00 0.00 +0.137 A ATOM 47 F LIG 1 -7.647 2.681 0.470 0.00 0.00 -0.205 F ATOM 48 C LIG 1 -7.321 0.864 -1.027 0.00 0.00 +0.072 A ATOM 49 C LIG 1 -6.443 -0.106 -1.514 0.00 0.00 +0.018 A ATOM 50 C LIG 1 -5.148 -0.231 -0.985 0.00 0.00 +0.024 A BRANCH 48 51 ATOM 51 C LIG 1 -8.700 0.926 -1.588 0.00 0.00 +0.247 C ATOM 52 N LIG 1 -9.585 1.806 -1.006 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -9.199 2.533 -0.404 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -9.016 0.197 -2.523 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -10.922 2.023 -1.550 0.00 0.00 +0.160 C ATOM 56 C LIG 1 -11.500 3.273 -0.873 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -10.963 4.377 -0.964 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -12.555 3.085 -0.016 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -12.813 3.921 0.489 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -12.707 1.945 0.728 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -13.163 1.990 1.867 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -12.191 0.660 0.123 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -11.857 0.829 -1.352 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 48 51 ENDBRANCH 40 44 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11