REMARK Name = BDB022397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.538 1.600 -0.272 0.00 0.00 -0.035 A ATOM 2 C LIG 1 -1.150 1.377 -0.222 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.222 2.424 -0.358 0.00 0.00 -0.018 A ATOM 4 C LIG 1 -0.717 3.724 -0.533 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -2.090 3.968 -0.580 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.994 2.913 -0.453 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.225 2.158 -0.335 0.00 0.00 -0.018 A ATOM 8 C LIG 1 2.078 2.834 0.548 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.457 2.578 0.569 0.00 0.00 +0.024 A ATOM 10 C LIG 1 4.015 1.642 -0.300 0.00 0.00 +0.034 A ATOM 11 C LIG 1 3.173 0.962 -1.186 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.797 1.215 -1.201 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 N LIG 1 5.389 1.325 -0.347 0.00 0.00 -0.282 N ATOM 14 H LIG 1 5.652 0.644 -1.044 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 6.400 1.868 0.410 0.00 0.00 +0.241 C ATOM 16 O LIG 1 6.314 2.766 1.238 0.00 0.00 -0.271 OA BRANCH 15 17 ATOM 17 C LIG 1 7.755 1.317 0.120 0.00 0.00 +0.064 C ATOM 18 C LIG 1 8.025 0.076 -0.319 0.00 0.00 -0.007 C BRANCH 18 19 ATOM 19 C LIG 1 9.418 -0.435 -0.549 0.00 0.00 +0.111 C BRANCH 19 20 ATOM 20 N LIG 1 9.639 -1.720 0.127 0.00 0.00 -0.305 NA ATOM 21 C LIG 1 10.877 -2.336 -0.356 0.00 0.00 +0.104 C ATOM 22 C LIG 1 9.708 -1.559 1.584 0.00 0.00 +0.104 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 24 ATOM 23 C LIG 1 -3.425 -0.150 1.297 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -3.542 0.460 -0.103 0.00 0.00 +0.102 C BRANCH 24 25 ATOM 25 C LIG 1 -3.432 -0.636 -1.166 0.00 0.00 +0.225 C ATOM 26 N LIG 1 -4.483 -1.445 -1.470 0.00 0.00 -0.268 N ATOM 27 H LIG 1 -4.271 -2.135 -2.180 0.00 0.00 +0.156 HD ATOM 28 O LIG 1 -2.375 -0.857 -1.770 0.00 0.00 -0.275 OA BRANCH 26 29 ATOM 29 C LIG 1 -5.783 -1.535 -1.043 0.00 0.00 +0.147 A ATOM 30 N LIG 1 -6.528 -2.493 -1.606 0.00 0.00 -0.156 NA ATOM 31 N LIG 1 -7.734 -2.380 -1.022 0.00 0.00 -0.269 N ATOM 32 C LIG 1 -8.802 -3.264 -1.418 0.00 0.00 +0.172 C ATOM 33 C LIG 1 -7.786 -1.374 -0.105 0.00 0.00 +0.044 A ATOM 34 C LIG 1 -6.535 -0.801 -0.100 0.00 0.00 +0.068 A BRANCH 33 35 ATOM 35 C LIG 1 -9.011 -0.931 0.731 0.00 0.00 +0.038 C ATOM 36 C LIG 1 -9.461 -1.810 1.867 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -8.823 -0.484 2.156 0.00 0.00 +0.010 C ENDBRANCH 33 35 ENDBRANCH 26 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9