REMARK Name = BDB038066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.062 2.723 0.245 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.129 3.334 0.839 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -1.169 2.285 1.221 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -1.211 1.176 0.175 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.139 0.454 0.113 0.00 0.00 +0.050 C ATOM 6 C LIG 1 1.322 1.323 0.550 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.474 3.874 0.142 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.309 5.252 0.074 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.624 6.359 -0.028 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.015 5.707 0.071 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.943 4.896 0.131 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.165 3.572 0.201 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.404 3.052 0.209 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.795 3.349 0.184 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.412 3.923 -0.382 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 7.876 -1.914 0.715 0.00 0.00 -0.305 N ATOM 17 C LIG 1 7.315 -0.605 0.610 0.00 0.00 +0.052 A ATOM 18 C LIG 1 8.091 0.423 0.064 0.00 0.00 +0.004 A ATOM 19 C LIG 1 7.566 1.722 -0.064 0.00 0.00 +0.033 A ATOM 20 C LIG 1 6.253 2.025 0.321 0.00 0.00 +0.033 A ATOM 21 C LIG 1 5.504 1.003 0.899 0.00 0.00 +0.025 A ATOM 22 C LIG 1 9.454 0.155 -0.386 0.00 0.00 +0.061 A ATOM 23 C LIG 1 9.979 -1.079 -0.329 0.00 0.00 +0.186 A ATOM 24 C LIG 1 6.017 -0.296 1.031 0.00 0.00 +0.028 A ATOM 25 C LIG 1 9.149 -2.210 0.227 0.00 0.00 +0.294 A ATOM 26 O LIG 1 9.623 -3.348 0.231 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 6.238 -3.706 0.215 0.00 0.00 +0.027 C ATOM 28 C LIG 1 7.101 -3.025 1.268 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 11.245 -1.436 -0.750 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 12.129 -0.422 -1.209 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 13.469 -1.021 -1.635 0.00 0.00 +0.250 C ATOM 32 N LIG 1 13.623 -2.357 -1.332 0.00 0.00 -0.316 N ATOM 33 H LIG 1 12.790 -2.853 -1.025 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 14.771 -3.108 -1.762 0.00 0.00 +0.128 C ATOM 35 O LIG 1 14.332 -0.345 -2.189 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 O LIG 1 -2.214 0.209 0.506 0.00 0.00 -0.373 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.539 0.585 0.116 0.00 0.00 +0.122 C ATOM 38 C LIG 1 -3.842 0.114 -1.306 0.00 0.00 +0.050 C ATOM 39 C LIG 1 -5.231 0.593 -1.737 0.00 0.00 +0.107 C ATOM 40 N LIG 1 -6.130 0.705 -0.575 0.00 0.00 -0.329 N ATOM 41 C LIG 1 -5.907 -0.283 0.482 0.00 0.00 +0.107 C ATOM 42 C LIG 1 -4.527 -0.046 1.104 0.00 0.00 +0.050 C BRANCH 40 43 ATOM 43 C LIG 1 -7.399 1.211 -0.827 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -8.621 0.559 -0.681 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -8.999 -0.835 -0.365 0.00 0.00 +0.256 C ATOM 46 N LIG 1 -10.369 -0.895 -0.352 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -10.928 0.312 -0.636 0.00 0.00 +0.255 C ATOM 48 O LIG 1 -12.105 0.617 -0.697 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -8.244 -1.769 -0.170 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 -9.825 1.233 -0.886 0.00 0.00 +0.051 A ATOM 51 C LIG 1 -9.907 2.560 -1.266 0.00 0.00 +0.014 A ATOM 52 C LIG 1 -8.709 3.232 -1.450 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -7.486 2.566 -1.234 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 -11.148 -2.058 0.039 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -10.983 -2.302 1.543 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -10.654 -1.433 2.349 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -11.297 -3.572 1.977 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -11.207 -3.733 2.971 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -11.612 -4.670 1.216 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -11.844 -5.756 1.738 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -11.731 -4.450 -0.276 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -10.819 -3.326 -0.746 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 11