REMARK Name = BDB045261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.034 -0.178 -0.289 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.400 -1.171 0.600 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.710 0.682 -0.761 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.671 0.715 -0.451 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.060 0.130 -1.671 0.00 0.00 +0.162 A ATOM 6 C LIG 1 3.107 -0.574 -2.414 0.00 0.00 +0.050 A ATOM 7 C LIG 1 1.794 -0.693 -1.946 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.434 -0.115 -0.725 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.356 0.633 0.005 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.365 0.317 -2.044 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 5.800 -0.317 -3.238 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 4.557 1.442 0.306 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.375 0.568 1.097 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 6.518 1.382 1.698 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 7.490 1.872 0.632 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 9.024 1.133 -0.995 0.00 0.00 +0.193 C ATOM 17 O LIG 1 8.203 0.753 0.102 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.372 -2.314 1.141 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.669 -1.946 1.858 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.593 -3.409 0.099 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.853 -1.206 0.831 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -2.322 -0.153 1.837 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -3.845 -0.144 2.026 0.00 0.00 +0.092 C ATOM 24 C LIG 1 -4.037 0.317 3.482 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -2.692 0.476 4.048 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -2.675 0.216 5.033 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -1.821 -0.391 3.253 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 -4.503 0.723 1.062 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -4.285 1.711 1.116 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -4.962 0.224 -0.143 0.00 0.00 +0.218 C ATOM 31 O LIG 1 -4.989 -0.980 -0.393 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 -5.424 1.284 -1.130 0.00 0.00 +0.130 C BRANCH 32 33 ATOM 33 C LIG 1 -6.870 1.125 -1.532 0.00 0.00 -0.039 A ATOM 34 C LIG 1 -7.239 0.151 -2.471 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -8.576 -0.006 -2.842 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -9.556 0.807 -2.276 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.202 1.774 -1.337 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.865 1.931 -0.963 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13