REMARK Name = BDB057918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.210 0.696 1.243 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.884 -0.028 0.086 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.697 0.273 -0.621 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.095 -0.261 -1.802 0.00 0.00 -0.022 A ATOM 5 C LIG 1 -1.078 0.446 -2.025 0.00 0.00 +0.020 A ATOM 6 N LIG 1 -1.215 1.369 -1.004 0.00 0.00 -0.339 N ATOM 7 C LIG 1 -2.079 0.289 -3.119 0.00 0.00 +0.064 C ATOM 8 C LIG 1 0.626 -1.368 -2.646 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.135 1.286 -0.140 0.00 0.00 +0.050 A ATOM 10 C LIG 1 0.171 2.004 1.030 0.00 0.00 +0.027 A ATOM 11 C LIG 1 1.351 1.690 1.712 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 4.513 -0.096 1.301 0.00 0.00 -0.305 N ATOM 13 H LIG 1 4.486 -0.044 0.292 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 3.451 0.413 2.017 0.00 0.00 +0.245 C ATOM 15 O LIG 1 3.502 0.665 3.216 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 5.811 -0.322 1.917 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.797 -1.551 2.831 0.00 0.00 +0.033 C BRANCH 16 22 ATOM 18 C LIG 1 9.855 -0.628 -2.290 0.00 0.00 +0.044 C ATOM 19 C LIG 1 8.835 -0.569 -1.193 0.00 0.00 -0.050 A ATOM 20 C LIG 1 7.898 -1.597 -1.040 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.928 -1.528 -0.036 0.00 0.00 +0.006 A ATOM 22 C LIG 1 6.872 -0.429 0.835 0.00 0.00 -0.027 A ATOM 23 C LIG 1 7.798 0.609 0.660 0.00 0.00 +0.006 A ATOM 24 C LIG 1 8.768 0.541 -0.344 0.00 0.00 +0.004 A ENDBRANCH 16 22 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 C LIG 1 -2.309 2.332 -0.875 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -3.591 1.707 -0.377 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -4.787 1.908 -1.079 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -5.986 1.352 -0.622 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -6.023 0.586 0.552 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -4.828 0.402 1.262 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -3.628 0.957 0.807 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -7.285 0.002 1.032 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -7.967 -1.026 0.351 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -9.211 -1.493 0.804 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -9.775 -0.964 1.963 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -9.105 0.034 2.665 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.876 0.514 2.203 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -7.431 -1.656 -0.869 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -8.025 -1.785 -1.923 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -6.209 -2.172 -0.662 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -5.955 -2.567 -1.520 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 8