REMARK Name = BDB064614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.273 -1.430 -0.643 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.066 -1.010 -1.147 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.173 -1.323 -0.448 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.257 -1.206 -1.515 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.701 -0.137 -2.455 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.800 -0.436 -2.458 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.325 -2.087 0.405 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.429 -0.313 0.691 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.265 -0.788 1.681 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.300 -1.796 1.792 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.005 0.840 0.674 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.494 -0.021 2.914 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 2.193 -0.918 3.951 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.165 -0.714 5.160 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 2.971 -1.927 3.439 0.00 0.00 -0.328 N ATOM 16 H LIG 1 3.551 -2.389 4.130 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 3.422 -1.751 2.546 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.290 1.286 2.725 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.640 1.122 2.059 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.787 0.868 2.820 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.025 0.684 2.195 0.00 0.00 +0.009 A ATOM 22 C LIG 1 6.152 0.757 0.799 0.00 0.00 -0.018 A ATOM 23 C LIG 1 4.998 1.030 0.048 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.759 1.213 0.669 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 7.456 0.561 0.144 0.00 0.00 -0.018 A ATOM 26 C LIG 1 8.230 -0.583 0.398 0.00 0.00 +0.008 A ATOM 27 C LIG 1 9.467 -0.771 -0.226 0.00 0.00 +0.001 A ATOM 28 C LIG 1 9.951 0.185 -1.115 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.201 1.328 -1.381 0.00 0.00 +0.001 A ATOM 30 C LIG 1 7.965 1.513 -0.756 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 1.270 -0.251 -3.747 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 2.225 -0.081 -3.668 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -3.571 -1.064 -1.409 0.00 0.00 +0.165 C BRANCH 33 34 ATOM 34 C LIG 1 -4.345 0.138 -0.782 0.00 0.00 -0.002 C ATOM 35 C LIG 1 -3.493 1.436 -0.840 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -4.268 2.640 -0.277 0.00 0.00 -0.010 C ATOM 37 C LIG 1 -5.541 2.854 -1.108 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -6.425 1.600 -1.043 0.00 0.00 -0.010 C ATOM 39 C LIG 1 -6.805 1.319 0.419 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -5.537 1.102 1.257 0.00 0.00 -0.010 C ATOM 41 C LIG 1 -4.654 2.357 1.183 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -5.645 0.399 -1.602 0.00 0.00 +0.012 C ATOM 43 C LIG 1 -4.754 -0.101 0.698 0.00 0.00 +0.012 C ENDBRANCH 33 34 BRANCH 33 46 ATOM 44 C LIG 1 -4.949 -4.518 -2.156 0.00 0.00 +0.109 C ATOM 45 C LIG 1 -4.236 -3.218 -2.411 0.00 0.00 +0.211 C ATOM 46 N LIG 1 -4.373 -2.293 -1.401 0.00 0.00 -0.304 N ATOM 47 H LIG 1 -4.559 -2.672 -0.478 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -3.590 -3.018 -3.435 0.00 0.00 -0.276 OA ENDBRANCH 33 46 ENDBRANCH 1 33 TORSDOF 10