REMARK Name = BDB009673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.203 -0.043 0.481 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -1.465 0.549 -0.016 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.651 -0.441 0.107 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.290 -1.743 -0.608 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.033 -2.395 0.005 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.505 -3.417 -1.023 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.082 -1.393 0.358 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.174 -1.869 0.687 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.304 1.190 -1.397 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.902 2.439 -1.646 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.793 3.053 -2.897 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.080 2.427 -3.914 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.945 3.180 -5.454 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.475 1.194 -3.690 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.587 0.580 -2.440 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.997 0.155 -0.283 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.721 0.884 0.677 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.947 1.467 0.353 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.810 2.357 1.546 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.473 1.339 -0.929 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.765 0.624 -1.893 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.537 0.038 -1.573 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.810 0.912 1.022 0.00 0.00 +0.076 C BRANCH 23 25 ATOM 24 C LIG 1 0.227 0.442 3.462 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.339 0.537 2.422 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.904 1.358 0.018 0.00 0.00 +0.022 C BRANCH 26 27 ATOM 27 C LIG 1 2.845 0.333 -0.618 0.00 0.00 +0.005 C BRANCH 27 28 ATOM 28 C LIG 1 3.958 -0.270 0.252 0.00 0.00 +0.034 C BRANCH 28 29 ATOM 29 C LIG 1 5.045 0.687 0.787 0.00 0.00 +0.061 C ATOM 30 C LIG 1 6.127 -0.130 1.506 0.00 0.00 +0.041 C ATOM 31 C LIG 1 5.682 1.534 -0.317 0.00 0.00 +0.041 C BRANCH 29 32 ATOM 32 O LIG 1 4.466 1.567 1.751 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 5.177 2.128 2.108 0.00 0.00 +0.210 HD ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.399 -3.076 1.354 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -0.583 -4.290 1.751 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -1.091 -5.385 1.949 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 0.735 -4.077 1.922 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 1.067 -3.187 1.646 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 12