REMARK Name = BDB037933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.080 -0.406 2.410 0.00 0.00 -0.297 N ATOM 2 C LIG 1 3.299 -0.677 0.994 0.00 0.00 +0.123 C ATOM 3 C LIG 1 2.045 -0.272 0.179 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.771 -0.910 0.599 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.859 -1.402 1.994 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.730 -0.551 2.945 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.402 0.230 3.563 0.00 0.00 +0.147 A ATOM 8 C LIG 1 6.188 0.544 4.899 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 7.453 0.958 5.985 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.884 0.517 5.325 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.847 0.208 4.524 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 4.119 -0.094 3.244 0.00 0.00 +0.220 A ATOM 13 N LIG 1 5.370 -0.093 2.753 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 7.733 0.212 3.072 0.00 0.00 -0.298 N ATOM 15 H LIG 1 8.276 0.950 3.508 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 12.105 -0.162 -1.187 0.00 0.00 +0.186 A ATOM 17 C LIG 1 11.402 -1.128 -2.113 0.00 0.00 +0.293 A ATOM 18 O LIG 1 11.985 -1.511 -3.130 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 10.116 -1.542 -1.770 0.00 0.00 -0.308 N ATOM 20 C LIG 1 9.438 -2.478 -2.655 0.00 0.00 +0.152 C ATOM 21 C LIG 1 9.474 -1.105 -0.576 0.00 0.00 +0.052 A ATOM 22 C LIG 1 10.144 -0.220 0.273 0.00 0.00 +0.004 A ATOM 23 C LIG 1 9.542 0.210 1.468 0.00 0.00 +0.033 A ATOM 24 C LIG 1 8.254 -0.208 1.834 0.00 0.00 +0.033 A ATOM 25 C LIG 1 7.602 -1.102 0.985 0.00 0.00 +0.025 A ATOM 26 C LIG 1 8.196 -1.541 -0.207 0.00 0.00 +0.028 A ATOM 27 C LIG 1 11.483 0.252 -0.071 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 13.374 0.217 -1.587 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 14.065 1.194 -0.828 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 15.711 1.087 -2.836 0.00 0.00 +0.089 C ATOM 31 C LIG 1 15.454 1.445 -1.395 0.00 0.00 +0.167 C ATOM 32 O LIG 1 16.333 1.966 -0.703 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 -0.370 0.013 0.441 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 -0.687 0.319 -1.030 0.00 0.00 +0.031 C BRANCH 34 35 ATOM 35 C LIG 1 -1.801 1.369 -1.179 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 N LIG 1 -3.056 1.020 -0.501 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 -4.003 2.157 -0.462 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -5.180 2.101 -1.466 0.00 0.00 +0.120 C ATOM 39 N LIG 1 -5.940 0.843 -1.336 0.00 0.00 -0.327 N ATOM 40 C LIG 1 -5.201 -0.298 -0.768 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -3.692 -0.183 -1.083 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 -7.328 0.851 -1.395 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -8.106 -0.093 -0.694 0.00 0.00 +0.029 A ATOM 44 C LIG 1 -9.491 -0.043 -0.767 0.00 0.00 -0.016 A ATOM 45 C LIG 1 -10.508 -0.892 -0.085 0.00 0.00 +0.144 C ATOM 46 N LIG 1 -11.762 -0.390 -0.628 0.00 0.00 -0.282 N ATOM 47 C LIG 1 -11.570 0.740 -1.409 0.00 0.00 +0.248 C ATOM 48 O LIG 1 -12.409 1.477 -1.892 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 -10.120 0.923 -1.539 0.00 0.00 +0.042 A ATOM 50 C LIG 1 -9.416 1.860 -2.260 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -8.018 1.808 -2.185 0.00 0.00 +0.024 A BRANCH 46 52 ATOM 52 C LIG 1 -13.045 -0.794 -0.066 0.00 0.00 +0.163 C ATOM 53 C LIG 1 -13.451 0.106 1.111 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -12.643 0.638 1.871 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -14.802 0.193 1.363 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -15.064 0.737 2.175 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -15.814 -0.518 0.769 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -16.952 -0.504 1.230 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -15.435 -1.383 -0.412 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -14.174 -0.871 -1.093 0.00 0.00 +0.041 C ENDBRANCH 46 52 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 12