REMARK Name = BDB038612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.640 0.733 -0.272 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.968 2.025 -0.096 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.216 2.477 -0.368 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.189 1.593 -0.826 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.898 0.235 -0.980 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.589 -0.184 -0.710 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.173 -0.273 1.005 0.00 0.00 -0.033 A ATOM 8 C LIG 1 3.171 0.709 1.002 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.905 0.341 0.586 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.689 1.162 0.489 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.318 0.325 0.003 0.00 0.00 -0.248 N ATOM 12 C LIG 1 0.165 -1.024 -0.223 0.00 0.00 +0.151 C ATOM 13 O LIG 1 0.682 2.334 0.816 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.600 -0.950 0.169 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.575 -1.931 0.153 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.866 -1.585 0.571 0.00 0.00 +0.005 A BRANCH 7 17 ATOM 17 C LIG 1 5.582 0.081 1.422 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 6.314 0.657 0.300 0.00 0.00 -0.310 NA ATOM 19 H LIG 1 6.357 -0.036 -0.453 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.701 0.999 0.644 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 C LIG 1 8.626 -0.219 0.809 0.00 0.00 +0.175 C BRANCH 21 22 ATOM 22 O LIG 1 8.488 -1.070 -0.334 0.00 0.00 -0.379 OA BRANCH 22 24 ATOM 23 C LIG 1 10.729 -1.995 -0.581 0.00 0.00 +0.034 C ATOM 24 C LIG 1 9.270 -2.259 -0.255 0.00 0.00 +0.156 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 5 25 ATOM 25 C LIG 1 -4.935 -0.732 -1.402 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -6.180 -0.876 -0.740 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -7.134 -1.789 -1.229 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -6.864 -2.580 -2.348 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -5.637 -2.457 -2.996 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -4.688 -1.542 -2.530 0.00 0.00 +0.010 A BRANCH 26 31 ATOM 31 C LIG 1 -6.566 -0.079 0.427 0.00 0.00 +0.164 A ATOM 32 N LIG 1 -5.971 -0.077 1.665 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -4.874 -0.875 2.140 0.00 0.00 +0.152 C ATOM 34 C LIG 1 -6.655 0.831 2.416 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -7.633 1.340 1.707 0.00 0.00 -0.138 NA ATOM 36 N LIG 1 -7.589 0.756 0.464 0.00 0.00 -0.129 NA ENDBRANCH 26 31 BRANCH 28 37 ATOM 37 C LIG 1 -7.842 -3.514 -2.826 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -8.621 -4.283 -3.211 0.00 0.00 -0.191 NA ENDBRANCH 28 37 ENDBRANCH 5 25 BRANCH 3 39 ATOM 39 C LIG 1 -3.473 3.952 -0.133 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -4.780 4.443 0.447 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.432 4.750 -0.983 0.00 0.00 +0.010 C ENDBRANCH 3 39 TORSDOF 11