REMARK Name = BDB044941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.917 1.915 2.482 0.00 0.00 +0.125 A ATOM 2 C LIG 1 2.800 2.166 1.667 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.922 2.002 0.275 0.00 0.00 +0.012 A ATOM 4 C LIG 1 4.093 1.502 -0.306 0.00 0.00 -0.046 A ATOM 5 C LIG 1 5.191 1.252 0.518 0.00 0.00 +0.007 A ATOM 6 C LIG 1 5.105 1.463 1.898 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.743 2.131 3.822 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 4.888 2.035 4.668 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 5.609 2.339 7.066 0.00 0.00 +0.007 C ATOM 10 C LIG 1 4.454 2.410 6.082 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 1.486 2.651 2.240 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.360 1.990 1.607 0.00 0.00 -0.307 N ATOM 13 H LIG 1 0.463 1.011 1.377 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -0.911 2.510 1.694 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -1.173 3.563 2.263 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 -1.993 1.694 1.074 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -1.753 0.823 0.011 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -2.807 0.079 -0.539 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -4.124 0.177 -0.059 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -4.337 1.075 1.001 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -3.294 1.828 1.559 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 -5.162 -0.569 -0.608 0.00 0.00 -0.329 N ATOM 23 C LIG 1 -6.360 -0.858 0.183 0.00 0.00 +0.111 C ATOM 24 C LIG 1 -7.062 -2.158 -0.259 0.00 0.00 -0.019 C ATOM 25 C LIG 1 -6.197 -3.382 0.116 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -8.390 -2.288 0.517 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -7.367 -2.161 -1.777 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -6.442 -1.269 -2.643 0.00 0.00 -0.019 C ATOM 29 C LIG 1 -7.114 0.098 -2.910 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -6.237 -1.947 -4.014 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -5.064 -1.062 -1.985 0.00 0.00 +0.111 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 32 ATOM 32 C LIG 1 4.137 1.213 -1.786 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C LIG 1 3.615 -0.174 -2.208 0.00 0.00 +0.106 C BRANCH 33 34 ATOM 34 C LIG 1 2.148 -0.365 -1.861 0.00 0.00 +0.308 C ATOM 35 O LIG 1 1.244 -0.196 -2.668 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 1.882 -0.715 -0.583 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 2.657 -0.707 0.013 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 4.455 -1.381 -1.747 0.00 0.00 +0.050 C BRANCH 38 39 ATOM 39 C LIG 1 5.853 -1.443 -2.320 0.00 0.00 -0.047 A ATOM 40 C LIG 1 6.067 -1.467 -3.705 0.00 0.00 +0.003 A ATOM 41 C LIG 1 7.362 -1.536 -4.223 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.456 -1.593 -3.364 0.00 0.00 +0.000 A ATOM 43 C LIG 1 8.257 -1.591 -1.986 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.962 -1.522 -1.467 0.00 0.00 +0.003 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 13