REMARK Name = BDB039504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.317 2.415 4.687 0.00 0.00 +0.150 C ATOM 2 N LIG 1 -2.987 2.167 3.432 0.00 0.00 -0.335 N ATOM 3 C LIG 1 -2.372 1.661 2.316 0.00 0.00 +0.141 A ATOM 4 C LIG 1 -3.329 1.561 1.310 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.918 1.055 0.060 0.00 0.00 -0.021 A ATOM 6 C LIG 1 -1.556 0.705 -0.048 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -0.682 0.853 1.034 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -4.554 2.029 1.867 0.00 0.00 +0.029 A ATOM 9 N LIG 1 -1.070 1.330 2.240 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -4.314 2.395 3.174 0.00 0.00 +0.088 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 0.750 0.486 0.941 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.497 0.709 -0.237 0.00 0.00 +0.016 A ATOM 13 C LIG 1 2.837 0.350 -0.271 0.00 0.00 -0.017 A ATOM 14 C LIG 1 3.826 0.466 -1.381 0.00 0.00 +0.144 C ATOM 15 N LIG 1 5.059 -0.001 -0.762 0.00 0.00 -0.282 N ATOM 16 C LIG 1 4.844 -0.495 0.513 0.00 0.00 +0.248 C ATOM 17 O LIG 1 5.624 -1.079 1.238 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 3.441 -0.223 0.843 0.00 0.00 +0.042 A ATOM 19 C LIG 1 2.759 -0.462 2.017 0.00 0.00 +0.014 A ATOM 20 C LIG 1 1.409 -0.098 2.057 0.00 0.00 +0.011 A BRANCH 15 21 ATOM 21 C LIG 1 6.272 -0.188 -1.549 0.00 0.00 +0.163 C ATOM 22 C LIG 1 6.444 -1.662 -1.916 0.00 0.00 +0.240 C ATOM 23 O LIG 1 5.620 -2.266 -2.604 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 7.538 -2.311 -1.406 0.00 0.00 -0.255 N ATOM 25 H LIG 1 7.625 -3.287 -1.651 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 8.470 -1.845 -0.517 0.00 0.00 +0.219 C ATOM 27 O LIG 1 9.385 -2.572 -0.135 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 8.312 -0.431 -0.019 0.00 0.00 +0.098 C ATOM 29 C LIG 1 7.537 0.451 -0.981 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 7 11 BRANCH 5 30 ATOM 30 C LIG 1 -3.839 0.886 -1.127 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 N LIG 1 -3.863 -0.488 -1.656 0.00 0.00 -0.298 NA ATOM 32 C LIG 1 -4.511 -0.565 -2.970 0.00 0.00 +0.086 C ATOM 33 C LIG 1 -6.035 -0.421 -2.915 0.00 0.00 +0.033 C ATOM 34 C LIG 1 -6.672 -1.409 -1.932 0.00 0.00 +0.094 C ATOM 35 C LIG 1 -5.957 -1.371 -0.578 0.00 0.00 +0.033 C ATOM 36 C LIG 1 -4.436 -1.472 -0.727 0.00 0.00 +0.086 C BRANCH 34 37 ATOM 37 C LIG 1 -6.674 -2.776 -2.490 0.00 0.00 +0.066 C ATOM 38 N LIG 1 -6.678 -3.848 -2.932 0.00 0.00 -0.196 NA ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 5