REMARK Name = BDB008667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.526 2.134 0.624 0.00 0.00 +0.042 A ATOM 2 N LIG 1 1.871 1.179 1.518 0.00 0.00 -0.256 NA ATOM 3 C LIG 1 0.998 0.177 1.758 0.00 0.00 +0.042 A ATOM 4 C LIG 1 -0.228 0.089 1.106 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.598 1.075 0.178 0.00 0.00 -0.024 A ATOM 6 C LIG 1 0.308 2.116 -0.053 0.00 0.00 +0.028 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.941 0.959 -0.544 0.00 0.00 +0.104 C ATOM 8 C LIG 1 -2.297 2.109 -1.497 0.00 0.00 +0.033 C BRANCH 7 9 ATOM 9 N LIG 1 -3.077 0.723 0.396 0.00 0.00 -0.289 N ATOM 10 C LIG 1 -4.090 -0.231 0.160 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -5.032 -0.406 0.941 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -3.998 -1.126 -1.105 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -5.298 -1.504 -1.588 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -5.584 -2.901 -1.480 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -5.093 -3.499 -0.158 0.00 0.00 +0.109 C ATOM 16 N LIG 1 -3.633 -3.389 0.030 0.00 0.00 -0.311 NA ATOM 17 H LIG 1 -3.478 -3.147 1.011 0.00 0.00 +0.122 HD ATOM 18 C LIG 1 -3.071 -2.334 -0.833 0.00 0.00 +0.122 C ENDBRANCH 10 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.174 1.689 1.499 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -3.477 1.260 2.909 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -4.443 2.141 2.164 0.00 0.00 +0.024 C ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 1 22 ATOM 22 C LIG 1 2.522 3.248 0.415 0.00 0.00 +0.057 C BRANCH 22 23 ATOM 23 C LIG 1 2.971 3.450 -1.032 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 3.627 2.216 -1.639 0.00 0.00 +0.160 C BRANCH 24 26 ATOM 25 C LIG 1 4.663 1.445 -3.606 0.00 0.00 +0.193 C ATOM 26 O LIG 1 4.096 2.569 -2.942 0.00 0.00 -0.383 OA ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 3 27 ATOM 27 C LIG 1 1.379 -0.825 2.817 0.00 0.00 +0.057 C BRANCH 27 28 ATOM 28 C LIG 1 2.672 -1.595 2.530 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 2.547 -2.594 1.379 0.00 0.00 +0.108 C BRANCH 29 30 ATOM 30 N LIG 1 2.680 -1.983 0.075 0.00 0.00 -0.281 N ATOM 31 H LIG 1 1.873 -1.560 -0.365 0.00 0.00 +0.152 HD ATOM 32 C LIG 1 3.857 -1.675 -0.542 0.00 0.00 +0.400 C ATOM 33 O LIG 1 3.887 -1.079 -1.611 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 4.946 -2.101 0.145 0.00 0.00 -0.454 OA ATOM 35 C LIG 1 6.188 -1.768 -0.474 0.00 0.00 +0.282 C ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 13