REMARK Name = BDB044337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.889 1.738 0.323 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.389 2.482 0.883 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.857 3.102 1.479 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.640 1.496 0.267 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.127 0.537 -0.329 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.821 2.382 1.239 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.360 3.799 1.571 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.272 4.202 3.063 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.905 5.594 3.246 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.839 6.077 4.692 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.412 6.056 5.223 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.785 4.677 5.069 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.843 4.184 3.625 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.720 1.661 0.191 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 -5.054 1.554 0.714 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -5.532 0.908 0.164 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.774 2.384 -1.162 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 -4.024 1.415 -2.316 0.00 0.00 +0.107 C BRANCH 18 20 ATOM 19 C LIG 1 -2.916 -0.390 -3.563 0.00 0.00 +0.213 C ATOM 20 N LIG 1 -2.887 0.553 -2.560 0.00 0.00 -0.315 N ATOM 21 H LIG 1 -2.174 0.453 -1.834 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -3.833 -0.477 -4.372 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 -1.681 -1.271 -3.593 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 -1.923 -2.609 -4.293 0.00 0.00 +0.012 C BRANCH 24 26 ATOM 25 C LIG 1 -2.314 -4.011 -2.192 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -2.879 -3.560 -3.540 0.00 0.00 -0.017 C ATOM 27 C LIG 1 -3.174 -4.786 -4.409 0.00 0.00 +0.007 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 1.575 0.487 0.014 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.450 0.145 -0.933 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 1.809 -0.457 0.992 0.00 0.00 +0.234 C ATOM 31 O LIG 1 1.603 -0.245 2.186 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.296 -1.812 0.446 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 3.040 -2.497 1.492 0.00 0.00 -0.269 N ATOM 34 H LIG 1 2.556 -2.743 2.345 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 4.365 -2.246 1.680 0.00 0.00 +0.401 C ATOM 36 O LIG 1 5.069 -1.609 0.914 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 4.747 -2.794 2.853 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 6.113 -2.657 3.324 0.00 0.00 +0.107 C ATOM 39 C LIG 1 7.115 -3.275 2.343 0.00 0.00 +0.055 C ATOM 40 C LIG 1 6.439 -1.191 3.629 0.00 0.00 +0.055 C ATOM 41 C LIG 1 6.156 -3.456 4.634 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 1.078 -2.620 -0.024 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 1.465 -3.780 -0.910 0.00 0.00 -0.045 A ATOM 44 C LIG 1 1.694 -5.048 -0.363 0.00 0.00 +0.004 A ATOM 45 C LIG 1 2.073 -6.112 -1.182 0.00 0.00 +0.000 A ATOM 46 C LIG 1 2.231 -5.917 -2.553 0.00 0.00 +0.000 A ATOM 47 C LIG 1 2.007 -4.659 -3.107 0.00 0.00 +0.000 A ATOM 48 C LIG 1 1.629 -3.593 -2.290 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 1.322 2.886 -0.609 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 1.247 2.558 -2.085 0.00 0.00 -0.045 A ATOM 51 C LIG 1 2.350 1.992 -2.742 0.00 0.00 +0.004 A ATOM 52 C LIG 1 2.266 1.638 -4.088 0.00 0.00 +0.000 A ATOM 53 C LIG 1 1.083 1.851 -4.793 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -0.013 2.422 -4.153 0.00 0.00 +0.000 A ATOM 55 C LIG 1 0.070 2.780 -2.808 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21