REMARK Name = BDB041398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.501 1.147 0.967 0.00 0.00 -0.019 A ATOM 2 C LIG 1 1.112 2.503 0.832 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.151 2.860 0.351 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.321 4.286 0.311 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.789 4.969 0.744 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.056 1.831 -0.012 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.713 0.476 0.090 0.00 0.00 -0.039 A ATOM 8 S LIG 1 2.041 3.915 1.207 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.559 0.164 0.588 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.857 0.710 1.490 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 5.023 0.038 -1.646 0.00 0.00 +0.187 C ATOM 12 O LIG 1 6.207 -0.648 -1.183 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 6.153 -1.304 0.009 0.00 0.00 +0.144 A ATOM 14 C LIG 1 5.722 -0.722 1.204 0.00 0.00 +0.100 A ATOM 15 N LIG 1 5.678 -1.397 2.384 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 6.125 -2.662 2.351 0.00 0.00 +0.213 A ATOM 17 C LIG 1 6.611 -3.315 1.238 0.00 0.00 +0.070 A ATOM 18 C LIG 1 5.257 0.715 1.197 0.00 0.00 +0.144 C ATOM 19 N LIG 1 3.958 0.939 0.535 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 6.630 -2.611 0.039 0.00 0.00 +0.053 A ATOM 21 C LIG 1 3.801 0.122 -0.686 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 6.465 1.327 -3.304 0.00 0.00 +0.007 C ATOM 23 C LIG 1 5.424 1.419 -2.195 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 6.074 -3.295 3.549 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 5.718 -2.576 4.102 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 -1.657 -0.669 -0.302 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -3.151 -0.299 -0.349 0.00 0.00 -0.034 A ATOM 28 C LIG 1 -3.820 0.290 -1.454 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -3.147 0.631 -2.754 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -5.203 0.561 -1.308 0.00 0.00 +0.116 A ATOM 31 N LIG 1 -6.069 1.117 -2.216 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 -7.262 1.205 -1.654 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 -7.156 0.718 -0.405 0.00 0.00 -0.247 N ATOM 34 C LIG 1 -8.320 0.737 0.440 0.00 0.00 +0.175 C ATOM 35 C LIG 1 -5.884 0.279 -0.126 0.00 0.00 +0.092 A ATOM 36 C LIG 1 -5.263 -0.304 0.987 0.00 0.00 -0.017 A ATOM 37 C LIG 1 -3.886 -0.555 0.834 0.00 0.00 +0.010 A BRANCH 36 38 ATOM 38 C LIG 1 -6.029 -0.595 2.243 0.00 0.00 +0.021 C ATOM 39 C LIG 1 -7.028 -1.729 2.277 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -5.747 -1.852 3.039 0.00 0.00 +0.009 C ENDBRANCH 36 38 ENDBRANCH 26 27 BRANCH 26 41 ATOM 41 C LIG 1 -1.115 -1.456 -1.510 0.00 0.00 +0.133 C BRANCH 41 42 ATOM 42 C LIG 1 -1.942 -2.668 -1.828 0.00 0.00 +0.306 C ATOM 43 O LIG 1 -2.420 -2.946 -2.914 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -2.067 -3.516 -0.790 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -2.607 -4.250 -1.152 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 26 41 ENDBRANCH 7 26 TORSDOF 10