REMARK Name = BDB021638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.338 -1.742 0.282 0.00 0.00 +0.124 A ATOM 2 C LIG 1 1.896 -0.468 0.626 0.00 0.00 +0.092 A ATOM 3 C LIG 1 0.557 -0.209 1.004 0.00 0.00 +0.137 A ATOM 4 O LIG 1 0.404 1.114 1.288 0.00 0.00 -0.487 OA ATOM 5 C LIG 1 -0.849 1.693 1.621 0.00 0.00 +0.188 C ATOM 6 C LIG 1 -2.018 1.170 0.793 0.00 0.00 +0.152 C ATOM 7 N LIG 1 -2.550 -0.064 1.340 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -1.802 -1.229 1.435 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -2.324 -2.277 1.819 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.058 1.669 3.133 0.00 0.00 +0.053 C ATOM 11 C LIG 1 -0.359 -1.264 1.044 0.00 0.00 +0.079 A ATOM 12 C LIG 1 0.105 -2.554 0.699 0.00 0.00 +0.020 A ATOM 13 C LIG 1 1.430 -2.789 0.324 0.00 0.00 +0.046 A ENDROOT BRANCH 1 14 ATOM 14 O LIG 1 3.604 -2.098 -0.084 0.00 0.00 -0.489 OA BRANCH 14 18 ATOM 15 N LIG 1 7.548 -1.243 0.205 0.00 0.00 -0.300 NA ATOM 16 C LIG 1 6.547 -1.442 1.264 0.00 0.00 +0.088 C ATOM 17 C LIG 1 5.250 -0.671 1.032 0.00 0.00 +0.060 C ATOM 18 C LIG 1 4.586 -1.074 -0.293 0.00 0.00 +0.176 C ATOM 19 C LIG 1 5.609 -1.641 -1.287 0.00 0.00 +0.060 C ATOM 20 C LIG 1 6.961 -0.957 -1.113 0.00 0.00 +0.088 C BRANCH 15 21 ATOM 21 C LIG 1 8.578 -0.257 0.592 0.00 0.00 +0.112 C BRANCH 21 22 ATOM 22 C LIG 1 9.752 -0.119 -0.403 0.00 0.00 +0.175 C BRANCH 22 23 ATOM 23 O LIG 1 9.429 0.718 -1.519 0.00 0.00 -0.379 OA BRANCH 23 25 ATOM 24 C LIG 1 11.042 2.525 -1.544 0.00 0.00 +0.034 C ATOM 25 C LIG 1 9.606 2.111 -1.274 0.00 0.00 +0.156 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 14 18 ENDBRANCH 1 14 BRANCH 7 26 ATOM 26 C LIG 1 -4.007 -0.163 1.510 0.00 0.00 +0.140 C BRANCH 26 27 ATOM 27 C LIG 1 -4.738 -0.484 0.186 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 O LIG 1 -4.710 0.702 -0.632 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -5.536 1.194 -0.476 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -6.194 -0.934 0.479 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 -6.907 -1.597 -0.634 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -7.024 -0.808 -1.870 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -7.998 0.346 -1.772 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -9.089 0.284 -0.885 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -10.005 1.344 -0.837 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -9.849 2.447 -1.676 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.778 2.504 -2.564 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -9.238 -0.884 0.062 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -7.857 1.457 -2.616 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -8.257 -2.036 -0.230 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 11