REMARK Name = BDB023472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.607 -0.520 1.310 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.756 0.940 1.268 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.659 1.582 0.745 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.471 2.775 0.618 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.720 0.551 0.313 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.498 0.717 -0.325 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.209 -0.427 -0.723 0.00 0.00 -0.014 A ATOM 8 C LIG 1 0.644 -1.696 -0.447 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.590 -1.835 0.205 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.269 -0.693 0.604 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.787 -1.207 0.604 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.870 -1.262 -0.803 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.972 -1.842 -1.440 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -6.014 -2.365 -0.682 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -7.378 -3.060 -1.465 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -5.966 -2.313 0.707 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.865 -1.734 1.342 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -2.024 -2.120 3.049 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -2.517 -0.835 2.705 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.575 -0.304 -1.405 0.00 0.00 +0.101 C ATOM 21 C LIG 1 2.547 0.718 -2.551 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 2.925 -1.561 -2.019 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 3.899 -1.515 -2.096 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.667 0.005 -0.330 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 5.039 -0.086 -0.886 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 5.897 -0.981 -0.090 0.00 0.00 +0.099 C ATOM 27 C LIG 1 7.423 -0.921 -0.369 0.00 0.00 +0.096 C ATOM 28 N LIG 1 8.136 0.345 -0.111 0.00 0.00 -0.315 NA ATOM 29 H LIG 1 9.045 0.132 0.298 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 7.406 1.267 0.744 0.00 0.00 +0.082 C ATOM 31 C LIG 1 6.261 1.982 0.020 0.00 0.00 +0.030 C ATOM 32 C LIG 1 5.629 1.229 -1.157 0.00 0.00 +0.086 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -3.857 1.651 1.901 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -5.091 1.762 1.031 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -6.255 1.272 1.537 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -7.350 1.329 0.740 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -7.350 1.863 -0.538 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -8.779 1.886 -1.486 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -6.162 2.384 -1.034 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -5.017 2.339 -0.239 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8