REMARK Name = BDB033943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.792 2.361 0.757 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.486 3.994 -0.041 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -1.694 2.896 -0.265 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -1.562 2.546 -1.211 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.551 4.552 1.049 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -4.151 5.627 -0.994 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -3.268 4.423 -1.266 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 0.237 1.464 0.040 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.243 0.968 0.839 0.00 0.00 -0.309 N ATOM 10 H LIG 1 1.098 0.980 1.846 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.152 1.217 -1.165 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.019 -0.200 0.414 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 3.147 0.184 -0.562 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 3.846 -1.015 -1.157 0.00 0.00 -0.046 A ATOM 15 C LIG 1 5.126 -1.386 -0.724 0.00 0.00 +0.004 A ATOM 16 C LIG 1 5.758 -2.506 -1.267 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.118 -3.263 -2.247 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.847 -2.900 -2.687 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.213 -1.781 -2.146 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 2.559 -0.919 1.678 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 1.563 -0.894 2.766 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 1.836 -1.566 3.483 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 0.657 -1.217 2.403 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.534 1.624 1.884 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 -2.060 0.281 1.462 0.00 0.00 +0.082 A ATOM 26 S LIG 1 -3.627 0.127 0.788 0.00 0.00 -0.070 S ATOM 27 C LIG 1 -3.385 -1.573 0.582 0.00 0.00 +0.059 A ATOM 28 C LIG 1 -2.114 -1.896 1.069 0.00 0.00 +0.080 A ATOM 29 C LIG 1 -1.676 -3.234 1.013 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -2.510 -4.217 0.475 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -3.774 -3.884 -0.007 0.00 0.00 +0.060 A ATOM 32 CL LIG 1 -4.735 -5.169 -0.655 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 -4.237 -2.557 0.037 0.00 0.00 +0.075 A ATOM 34 CL LIG 1 -5.802 -2.117 -0.555 0.00 0.00 -0.081 Cl ATOM 35 N LIG 1 -1.379 -0.839 1.578 0.00 0.00 -0.244 NA ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 10