REMARK Name = BDB023304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.522 1.157 -1.975 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.441 2.562 -2.292 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.933 0.198 -2.984 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -2.324 1.426 0.668 0.00 0.00 +0.147 A ATOM 5 C LIG 1 -2.636 0.967 -0.610 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -3.868 0.335 -0.845 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -4.781 0.144 0.200 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -4.445 0.583 1.485 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -3.221 1.214 1.719 0.00 0.00 +0.048 A BRANCH 7 10 ATOM 10 C LIG 1 -6.055 -0.507 -0.042 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -7.377 -0.180 0.370 0.00 0.00 +0.068 A ATOM 12 C LIG 1 -7.840 0.983 1.168 0.00 0.00 +0.068 C ATOM 13 N LIG 1 -8.268 -1.081 -0.065 0.00 0.00 -0.176 NA ATOM 14 N LIG 1 -7.530 -1.961 -0.761 0.00 0.00 -0.274 N ATOM 15 C LIG 1 -8.178 -3.084 -1.394 0.00 0.00 +0.172 C ATOM 16 C LIG 1 -6.200 -1.665 -0.777 0.00 0.00 +0.116 A ENDBRANCH 7 10 BRANCH 4 18 ATOM 17 C LIG 1 -1.256 3.424 1.078 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -1.122 2.004 0.955 0.00 0.00 -0.493 OA ENDBRANCH 4 18 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 N LIG 1 -0.082 0.540 -1.431 0.00 0.00 -0.179 N ATOM 20 H LIG 1 0.058 -0.406 -1.765 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 1.035 1.300 -1.048 0.00 0.00 +0.298 C ATOM 22 O LIG 1 1.036 2.520 -0.986 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 2.191 0.476 -0.737 0.00 0.00 +0.192 A ATOM 24 O LIG 1 3.389 1.113 -0.523 0.00 0.00 -0.450 OA ATOM 25 C LIG 1 4.322 0.164 -0.249 0.00 0.00 +0.140 A ATOM 26 C LIG 1 3.746 -1.095 -0.277 0.00 0.00 +0.056 A ATOM 27 C LIG 1 4.571 -2.192 -0.006 0.00 0.00 +0.136 A ATOM 28 C LIG 1 5.928 -1.995 0.271 0.00 0.00 +0.062 A ATOM 29 C LIG 1 6.490 -0.709 0.280 0.00 0.00 +0.036 A ATOM 30 F LIG 1 4.072 -3.436 -0.010 0.00 0.00 -0.205 F ATOM 31 C LIG 1 5.669 0.404 0.024 0.00 0.00 +0.070 A ATOM 32 C LIG 1 2.376 -0.890 -0.587 0.00 0.00 +0.066 A BRANCH 29 33 ATOM 33 N LIG 1 7.859 -0.530 0.576 0.00 0.00 -0.330 N ATOM 34 C LIG 1 8.922 -1.478 0.389 0.00 0.00 +0.106 C ATOM 35 C LIG 1 9.888 -0.303 0.569 0.00 0.00 +0.038 C ATOM 36 C LIG 1 8.691 0.579 0.196 0.00 0.00 +0.106 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 6