REMARK Name = BDB038047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.462 -1.823 -1.457 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.921 -0.458 -1.220 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.729 0.515 -0.992 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.541 0.194 -1.687 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.263 -0.661 -2.853 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.384 -2.004 -2.436 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.568 -3.537 -0.902 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.261 -4.829 -1.306 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.396 -6.122 -1.284 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.982 -5.033 -1.756 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.053 -4.061 -1.823 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.407 -2.833 -1.411 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.638 -2.558 -0.946 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.874 -3.264 -0.414 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.561 -3.761 -0.974 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.359 0.590 1.171 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.507 1.580 1.933 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.046 2.557 2.459 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.137 1.333 2.022 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.315 2.283 2.756 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.534 0.191 1.423 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.337 -0.714 0.722 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.766 -1.846 0.115 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.387 -2.094 0.177 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.602 -1.201 0.907 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.162 -0.069 1.515 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.775 -0.484 0.617 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.706 0.894 1.120 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.632 -0.049 0.617 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.161 -1.018 -2.727 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.848 -0.898 -1.324 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.596 -1.062 -0.661 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.746 -0.167 -0.911 0.00 0.00 +0.250 C ATOM 34 O LIG 1 11.931 0.306 -1.697 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 -1.317 1.395 -2.015 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -2.827 1.257 -1.727 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -3.530 0.157 -2.529 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -5.049 0.204 -2.317 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -5.399 0.553 -0.930 0.00 0.00 -0.328 N ATOM 40 C LIG 1 -4.367 0.256 0.069 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -3.118 1.093 -0.219 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -6.735 0.654 -0.564 0.00 0.00 +0.066 A ATOM 43 C LIG 1 -7.805 0.364 -1.406 0.00 0.00 +0.138 A ATOM 44 N LIG 1 -9.119 0.462 -1.092 0.00 0.00 -0.230 NA ATOM 45 C LIG 1 -9.382 0.894 0.150 0.00 0.00 +0.216 A ATOM 46 N LIG 1 -8.461 1.239 1.073 0.00 0.00 -0.230 NA ATOM 47 C LIG 1 -7.171 1.113 0.675 0.00 0.00 +0.138 A BRANCH 45 48 ATOM 48 C LIG 1 -10.831 1.020 0.565 0.00 0.00 +0.282 C ATOM 49 N LIG 1 -11.027 1.472 1.860 0.00 0.00 -0.297 N ATOM 50 H LIG 1 -10.202 1.808 2.360 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -11.768 0.754 -0.182 0.00 0.00 -0.267 OA BRANCH 49 52 ATOM 52 C LIG 1 -12.343 1.804 2.372 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -12.196 2.659 3.635 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.159 3.251 3.933 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -13.314 2.756 4.429 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.206 3.312 5.266 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -14.375 1.887 4.443 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -15.176 1.885 5.373 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -14.516 0.970 3.251 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -13.156 0.558 2.709 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 45 48 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11