REMARK Name = BDB039509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.652 0.130 -0.429 0.00 0.00 +0.074 A ATOM 2 N LIG 1 -0.880 1.441 -0.668 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -2.138 1.746 -1.033 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.195 0.856 -1.195 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -4.331 1.626 -1.574 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.941 2.946 -1.644 0.00 0.00 +0.089 A ATOM 7 C LIG 1 -2.947 -0.514 -0.971 0.00 0.00 -0.021 A ATOM 8 N LIG 1 -2.610 3.004 -1.317 0.00 0.00 -0.324 N ATOM 9 C LIG 1 -1.637 -0.851 -0.579 0.00 0.00 +0.034 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 5.351 0.292 0.450 0.00 0.00 -0.282 N ATOM 11 C LIG 1 4.785 -0.817 1.061 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.336 -1.703 1.685 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 3.343 -0.754 0.800 0.00 0.00 +0.042 A ATOM 14 C LIG 1 3.100 0.335 -0.026 0.00 0.00 -0.017 A ATOM 15 C LIG 1 1.809 0.628 -0.433 0.00 0.00 +0.016 A ATOM 16 C LIG 1 0.735 -0.186 -0.004 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.029 -1.284 0.849 0.00 0.00 +0.011 A ATOM 18 C LIG 1 2.337 -1.581 1.253 0.00 0.00 +0.014 A ATOM 19 C LIG 1 4.381 1.025 -0.353 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 10.791 -0.506 0.118 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 9.594 -0.255 0.218 0.00 0.00 +0.219 C ATOM 22 N LIG 1 8.694 -0.724 -0.705 0.00 0.00 -0.255 N ATOM 23 H LIG 1 9.074 -1.306 -1.438 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 7.354 -0.427 -0.807 0.00 0.00 +0.240 C ATOM 25 O LIG 1 6.707 -0.812 -1.781 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 6.785 0.498 0.280 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.583 0.359 1.575 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.049 0.652 1.297 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 8 29 ATOM 29 C LIG 1 -1.858 4.270 -1.313 0.00 0.00 +0.140 C ATOM 30 C LIG 1 -0.960 4.512 -0.101 0.00 0.00 +0.187 C ATOM 31 O LIG 1 0.171 4.808 -0.969 0.00 0.00 -0.376 OA ATOM 32 C LIG 1 -0.550 4.250 -2.103 0.00 0.00 +0.187 C ENDBRANCH 8 29 BRANCH 7 33 ATOM 33 C LIG 1 -3.998 -1.590 -1.125 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -5.007 -1.550 -0.066 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -6.107 -2.484 -0.310 0.00 0.00 +0.090 C ATOM 36 C LIG 1 -6.845 -2.447 1.022 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -5.724 -2.316 2.055 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -4.489 -1.902 1.259 0.00 0.00 +0.085 C BRANCH 36 39 ATOM 39 C LIG 1 -7.743 -3.654 1.259 0.00 0.00 +0.160 C BRANCH 39 40 ATOM 40 O LIG 1 -8.825 -3.670 0.337 0.00 0.00 -0.395 OA ATOM 41 H LIG 1 -8.472 -3.881 -0.543 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 7