REMARK Name = BDB020622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.477 0.939 -2.375 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.220 -0.330 -2.111 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.342 -1.532 -2.828 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.309 -0.319 -1.288 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.753 0.941 -0.789 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.127 2.152 -1.095 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -1.808 3.184 -0.484 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -2.879 2.613 0.232 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -2.822 1.251 0.033 0.00 0.00 +0.100 A ATOM 10 C LIG 1 0.030 2.120 -1.913 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.852 3.341 1.033 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -4.899 2.837 1.771 0.00 0.00 +0.116 A ATOM 13 N LIG 1 -5.512 3.917 2.337 0.00 0.00 -0.274 N ATOM 14 C LIG 1 -6.666 3.904 3.202 0.00 0.00 +0.172 C ATOM 15 N LIG 1 -4.936 5.092 2.019 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -3.923 4.735 1.221 0.00 0.00 +0.143 A ENDBRANCH 8 11 BRANCH 1 19 ATOM 17 N LIG 1 2.916 0.862 -2.433 0.00 0.00 -0.307 N ATOM 18 H LIG 1 3.731 1.049 -3.008 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.753 0.997 -3.138 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.760 1.130 -4.357 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.083 1.004 -0.998 0.00 0.00 +0.145 C BRANCH 21 28 ATOM 22 C LIG 1 8.240 -1.130 0.637 0.00 0.00 +0.063 C ATOM 23 C LIG 1 6.872 -0.672 0.236 0.00 0.00 +0.016 A ATOM 24 N LIG 1 6.765 0.589 -0.294 0.00 0.00 -0.326 N ATOM 25 H LIG 1 7.589 1.167 -0.404 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 5.592 1.155 -0.721 0.00 0.00 +0.254 A ATOM 27 O LIG 1 5.566 2.283 -1.205 0.00 0.00 -0.268 OA ATOM 28 C LIG 1 4.351 0.325 -0.575 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.463 -0.914 -0.043 0.00 0.00 -0.039 A ATOM 30 C LIG 1 3.326 -1.873 0.175 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.767 -1.420 0.363 0.00 0.00 +0.024 A ENDBRANCH 21 28 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 32 ATOM 32 C LIG 1 -2.071 -1.596 -0.899 0.00 0.00 +0.101 C ATOM 33 C LIG 1 -3.388 -1.644 -1.699 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 N LIG 1 -2.247 -1.768 0.562 0.00 0.00 -0.290 NA ATOM 35 C LIG 1 -3.118 -2.912 0.913 0.00 0.00 +0.113 C ATOM 36 C LIG 1 -2.896 -3.384 2.358 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -1.573 -3.897 2.569 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -0.592 -3.278 1.729 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -0.968 -1.849 1.307 0.00 0.00 +0.113 C ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 6