REMARK Name = BDB065160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.531 -0.717 0.437 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.042 0.088 -0.556 0.00 0.00 -0.230 N ATOM 3 C LIG 1 0.363 1.292 -1.129 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.786 2.278 -0.247 0.00 0.00 -0.275 N ATOM 5 C LIG 1 1.461 3.440 -0.828 0.00 0.00 +0.205 C ATOM 6 C LIG 1 0.537 4.653 -1.042 0.00 0.00 +0.231 C ATOM 7 O LIG 1 0.829 5.589 -1.784 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -0.567 4.754 -0.225 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -1.160 5.547 -0.439 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.129 3.611 0.469 0.00 0.00 +0.123 C ATOM 11 C LIG 1 -0.051 2.612 0.905 0.00 0.00 +0.128 C ATOM 12 O LIG 1 0.350 1.454 -2.349 0.00 0.00 -0.252 OA ATOM 13 C LIG 1 -1.078 -0.690 -1.196 0.00 0.00 +0.143 C ATOM 14 C LIG 1 -0.819 -2.111 -0.641 0.00 0.00 +0.163 C ATOM 15 N LIG 1 0.034 -1.912 0.574 0.00 0.00 -0.258 NA ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -2.433 -0.050 -0.894 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -2.983 -0.043 0.400 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.210 0.577 0.651 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -4.891 1.209 -0.385 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -6.394 1.984 -0.072 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.356 1.229 -1.670 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.131 0.606 -1.923 0.00 0.00 +0.007 A ENDBRANCH 13 16 BRANCH 14 23 ATOM 23 C LIG 1 -2.007 -3.030 -0.444 0.00 0.00 -0.020 A ATOM 24 C LIG 1 -2.303 -3.593 0.808 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -3.407 -4.433 0.963 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -3.766 -5.096 2.512 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -4.223 -4.736 -0.124 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.932 -4.198 -1.377 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -2.830 -3.355 -1.536 0.00 0.00 +0.006 A ENDBRANCH 14 23 BRANCH 1 31 ATOM 30 C LIG 1 2.868 0.134 0.808 0.00 0.00 +0.133 A ATOM 31 C LIG 1 1.618 -0.244 1.306 0.00 0.00 +0.057 A ATOM 32 C LIG 1 1.393 -0.239 2.686 0.00 0.00 +0.017 A ATOM 33 C LIG 1 2.386 0.228 3.552 0.00 0.00 +0.023 A ATOM 34 C LIG 1 3.592 0.726 3.052 0.00 0.00 +0.028 A ATOM 35 C LIG 1 3.841 0.633 1.679 0.00 0.00 +0.069 A BRANCH 34 36 ATOM 36 N LIG 1 4.618 1.094 3.929 0.00 0.00 -0.358 N ATOM 37 H LIG 1 5.311 1.713 3.519 0.00 0.00 +0.142 HD ATOM 38 H LIG 1 4.296 1.425 4.833 0.00 0.00 +0.142 HD ENDBRANCH 34 36 BRANCH 30 39 ATOM 39 O LIG 1 3.182 0.086 -0.524 0.00 0.00 -0.489 OA BRANCH 39 41 ATOM 40 C LIG 1 5.003 -1.464 -0.910 0.00 0.00 +0.051 C ATOM 41 C LIG 1 3.493 -1.248 -0.969 0.00 0.00 +0.167 C ATOM 42 C LIG 1 2.998 -1.368 -2.408 0.00 0.00 +0.051 C ENDBRANCH 39 41 ENDBRANCH 30 39 ENDBRANCH 1 31 TORSDOF 6