REMARK Name = BDB009815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.048 -1.129 -2.128 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -0.729 -1.700 -1.581 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -0.094 -2.524 -2.239 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.325 -1.321 -0.298 0.00 0.00 -0.289 N ATOM 5 C LIG 1 -0.733 -0.023 0.308 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.944 0.694 -0.350 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -2.010 0.387 -1.845 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.974 -0.135 1.818 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.422 0.823 2.687 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.660 0.761 4.062 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.457 -0.254 4.581 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.752 -0.332 6.275 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.020 -1.208 3.737 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.782 -1.146 2.361 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -1.916 2.204 -0.112 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.921 2.800 0.667 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.900 4.173 0.919 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.132 4.884 1.886 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -1.885 4.972 0.399 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.884 4.395 -0.380 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.898 3.022 -0.633 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -2.361 -2.680 -4.244 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -2.104 -1.283 -3.683 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 0.971 -1.880 0.198 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 0.832 -3.357 0.510 0.00 0.00 +0.011 C ATOM 26 C LIG 1 1.833 -4.042 1.413 0.00 0.00 +0.006 C ATOM 27 C LIG 1 0.422 -3.837 1.881 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.196 -1.621 -0.731 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 N LIG 1 2.171 -0.236 -1.263 0.00 0.00 -0.192 NA ATOM 30 H LIG 1 1.558 -0.143 -2.076 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 S LIG 1 3.640 0.513 -1.587 0.00 0.00 +0.032 S ATOM 32 O LIG 1 4.552 -0.501 -2.062 0.00 0.00 -0.158 OA ATOM 33 O LIG 1 3.303 1.668 -2.388 0.00 0.00 -0.158 OA BRANCH 31 34 ATOM 34 C LIG 1 4.154 1.055 0.035 0.00 0.00 +0.148 C ATOM 35 C LIG 1 3.104 1.885 0.776 0.00 0.00 +0.028 C ATOM 36 C LIG 1 3.874 2.981 1.515 0.00 0.00 +0.002 C ATOM 37 C LIG 1 5.348 2.654 1.325 0.00 0.00 +0.002 C ATOM 38 C LIG 1 5.389 1.945 -0.018 0.00 0.00 +0.028 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 C LIG 1 -3.190 -1.904 -1.433 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -4.577 -1.428 -1.792 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -4.971 -0.286 -1.611 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -5.376 -2.386 -2.306 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.973 -3.271 -2.385 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 12