REMARK Name = BDB036311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.540 0.618 -0.273 0.00 0.00 -0.039 A ATOM 2 C LIG 1 0.655 -0.436 0.065 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.362 -0.865 -0.805 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.445 -0.247 -2.047 0.00 0.00 -0.040 A ATOM 5 C LIG 1 -1.452 -0.476 -3.137 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.762 0.198 -4.330 0.00 0.00 +0.009 C ATOM 7 C LIG 1 0.095 1.331 -3.754 0.00 0.00 +0.036 C ATOM 8 C LIG 1 0.431 0.783 -2.401 0.00 0.00 -0.044 A ATOM 9 C LIG 1 1.414 1.229 -1.530 0.00 0.00 +0.008 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.587 1.038 0.765 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 3.706 -0.200 3.283 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.354 -0.429 1.945 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.511 -1.234 1.840 0.00 0.00 +0.116 A ATOM 14 N LIG 1 6.215 -1.900 2.813 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.232 -2.526 2.237 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 7.171 -2.264 0.920 0.00 0.00 -0.247 N ATOM 17 C LIG 1 8.160 -2.835 0.045 0.00 0.00 +0.175 C ATOM 18 C LIG 1 6.116 -1.450 0.608 0.00 0.00 +0.089 A ATOM 19 C LIG 1 5.639 -0.897 -0.579 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.495 -0.100 -0.481 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.834 0.137 0.744 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 3.025 2.515 0.714 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 1.893 3.448 1.076 0.00 0.00 +0.306 C ATOM 24 O LIG 1 0.896 3.139 1.709 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.118 4.720 0.670 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 2.968 4.854 0.211 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 3 27 ATOM 27 C LIG 1 -1.353 -1.920 -0.374 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 N LIG 1 -2.725 -1.377 -0.262 0.00 0.00 -0.168 NA ATOM 29 S LIG 1 -3.947 -2.522 -0.473 0.00 0.00 +0.066 S ATOM 30 O LIG 1 -3.847 -3.048 -1.817 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 -3.869 -3.408 0.673 0.00 0.00 -0.153 OA ATOM 32 C LIG 1 -5.477 -1.676 -0.346 0.00 0.00 +0.167 A ATOM 33 C LIG 1 -5.590 -0.304 -0.448 0.00 0.00 +0.242 A ATOM 34 N LIG 1 -6.766 0.351 -0.304 0.00 0.00 -0.220 NA ATOM 35 C LIG 1 -7.863 -0.391 -0.037 0.00 0.00 +0.115 A ATOM 36 C LIG 1 -7.843 -1.768 0.098 0.00 0.00 +0.022 A ATOM 37 O LIG 1 -4.542 0.512 -0.764 0.00 0.00 -0.467 OA ATOM 38 C LIG 1 -3.634 0.837 0.331 0.00 0.00 +0.127 C ATOM 39 C LIG 1 -2.644 1.994 -0.033 0.00 0.00 +0.049 C ATOM 40 C LIG 1 -3.647 2.972 0.604 0.00 0.00 +0.008 C ATOM 41 C LIG 1 -4.176 1.793 1.439 0.00 0.00 +0.049 C ATOM 42 C LIG 1 -6.624 -2.421 -0.055 0.00 0.00 +0.035 A ATOM 43 C LIG 1 -2.926 -0.422 0.860 0.00 0.00 +0.157 C ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 7