REMARK Name = BDB008229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.243 0.279 1.302 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.978 0.705 0.265 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -1.106 0.852 1.330 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.164 1.736 1.819 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.698 0.012 -0.715 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.276 1.583 0.319 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -4.281 1.063 -0.634 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -4.369 1.553 -1.514 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.770 -0.229 -0.626 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -4.473 -1.071 0.214 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.712 -0.520 -1.794 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -6.081 -2.002 -1.847 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -6.973 0.336 -1.698 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.869 3.023 -0.149 0.00 0.00 +0.032 C ATOM 15 C LIG 1 -2.198 3.117 -1.519 0.00 0.00 +0.006 C ENDBRANCH 6 14 BRANCH 6 17 ATOM 16 C LIG 1 -4.225 0.531 2.559 0.00 0.00 +0.006 C ATOM 17 C LIG 1 -3.874 1.770 1.748 0.00 0.00 +0.032 C ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.102 1.190 0.383 0.00 0.00 +0.233 C ATOM 19 N LIG 1 2.193 0.608 -0.230 0.00 0.00 -0.314 N ATOM 20 H LIG 1 2.157 -0.390 -0.385 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 0.869 2.400 0.296 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 3.006 1.375 -1.153 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 4.331 0.678 -1.429 0.00 0.00 +0.023 C BRANCH 23 24 ATOM 24 C LIG 1 5.196 1.498 -2.387 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 6.500 0.803 -2.690 0.00 0.00 -0.047 A ATOM 26 C LIG 1 7.571 0.881 -1.788 0.00 0.00 +0.003 A ATOM 27 C LIG 1 8.771 0.222 -2.056 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.912 -0.522 -3.226 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.853 -0.608 -4.128 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.651 0.050 -3.861 0.00 0.00 +0.003 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 31 ATOM 31 C LIG 1 0.297 -1.231 1.024 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 -0.666 -2.088 1.861 0.00 0.00 +0.023 C BRANCH 32 33 ATOM 33 C LIG 1 -0.532 -1.916 3.374 0.00 0.00 +0.115 C BRANCH 33 34 ATOM 34 N LIG 1 0.823 -2.206 3.799 0.00 0.00 -0.356 N ATOM 35 H LIG 1 1.340 -1.402 4.138 0.00 0.00 +0.162 HD BRANCH 34 36 ATOM 36 C LIG 1 1.255 -3.321 4.420 0.00 0.00 +0.188 C ATOM 37 N LIG 1 2.299 -3.260 5.168 0.00 0.00 -0.269 NA ATOM 38 H LIG 1 2.472 -4.175 5.585 0.00 0.00 +0.190 HD BRANCH 36 39 ATOM 39 N LIG 1 0.551 -4.449 4.225 0.00 0.00 -0.370 N ATOM 40 H LIG 1 0.124 -4.515 3.310 0.00 0.00 +0.159 HD ATOM 41 H LIG 1 1.030 -5.307 4.473 0.00 0.00 +0.159 HD ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 17