REMARK Name = BDB008666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.391 1.996 0.365 0.00 0.00 +0.215 A ATOM 2 N LIG 1 2.162 0.984 -0.079 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 1.583 0.097 -0.924 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.245 0.179 -1.300 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -0.559 1.215 -0.800 0.00 0.00 -0.021 A ATOM 6 C LIG 1 0.050 2.149 0.045 0.00 0.00 +0.072 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.025 1.287 -1.211 0.00 0.00 +0.104 C ATOM 8 C LIG 1 -2.783 2.553 -0.782 0.00 0.00 +0.033 C BRANCH 7 9 ATOM 9 N LIG 1 -2.774 0.059 -0.837 0.00 0.00 -0.289 N ATOM 10 C LIG 1 -3.070 -0.858 -1.860 0.00 0.00 +0.246 C ATOM 11 O LIG 1 -2.597 -0.734 -2.995 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.053 -2.008 -1.549 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -3.736 -3.158 -2.357 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -4.842 -3.635 -3.127 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -6.096 -3.773 -2.253 0.00 0.00 +0.109 C ATOM 16 N LIG 1 -6.537 -2.506 -1.641 0.00 0.00 -0.311 NA ATOM 17 H LIG 1 -6.747 -2.679 -0.658 0.00 0.00 +0.122 HD ATOM 18 C LIG 1 -5.489 -1.476 -1.757 0.00 0.00 +0.122 C ENDBRANCH 10 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.286 -0.060 0.514 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -2.458 0.195 1.751 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -2.874 -1.198 1.418 0.00 0.00 +0.024 C ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 5 7 BRANCH 1 22 ATOM 22 O LIG 1 1.918 2.933 1.230 0.00 0.00 -0.474 OA BRANCH 22 23 ATOM 23 C LIG 1 3.347 2.871 1.323 0.00 0.00 +0.258 C BRANCH 23 24 ATOM 24 C LIG 1 3.826 4.000 2.234 0.00 0.00 +0.200 C BRANCH 24 26 ATOM 25 C LIG 1 4.096 6.340 2.383 0.00 0.00 +0.194 C ATOM 26 O LIG 1 3.687 5.256 1.561 0.00 0.00 -0.380 OA ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 3 27 ATOM 27 C LIG 1 2.445 -1.040 -1.406 0.00 0.00 +0.057 C BRANCH 27 28 ATOM 28 C LIG 1 2.259 -2.330 -0.598 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 2.391 -2.164 0.918 0.00 0.00 +0.108 C BRANCH 29 30 ATOM 30 N LIG 1 3.575 -1.436 1.302 0.00 0.00 -0.281 N ATOM 31 H LIG 1 3.558 -0.425 1.222 0.00 0.00 +0.152 HD ATOM 32 C LIG 1 4.803 -2.008 1.406 0.00 0.00 +0.400 C ATOM 33 O LIG 1 5.038 -3.204 1.324 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 5.729 -1.037 1.598 0.00 0.00 -0.454 OA ATOM 35 C LIG 1 7.065 -1.528 1.707 0.00 0.00 +0.282 C ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 13