REMARK Name = BDB026821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.225 -1.482 0.771 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.254 -2.577 1.031 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -3.223 -2.435 2.037 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -4.156 -3.445 2.275 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -4.127 -4.613 1.517 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.161 -4.777 0.526 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.226 -3.768 0.286 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 -0.273 -1.432 1.909 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 0.036 -2.378 2.126 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 0.885 -0.559 1.691 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 1.925 -1.132 0.716 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 5.338 1.472 0.380 0.00 0.00 +0.105 A ATOM 13 C LIG 1 5.383 0.383 1.253 0.00 0.00 +0.029 A ATOM 14 C LIG 1 4.276 -0.461 1.360 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.129 -0.228 0.588 0.00 0.00 -0.046 A ATOM 16 C LIG 1 3.101 0.866 -0.289 0.00 0.00 +0.005 A ATOM 17 C LIG 1 4.205 1.713 -0.400 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 6.750 2.523 0.217 0.00 0.00 +0.056 S ATOM 19 O LIG 1 6.716 3.170 -1.074 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 7.920 1.831 0.704 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 6.422 3.723 1.344 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 6.318 4.623 0.875 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 7.133 3.717 2.076 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.921 -0.109 0.519 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -2.084 0.714 1.423 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.386 0.197 -0.846 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -2.933 1.444 -1.311 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -3.243 1.294 -2.665 0.00 0.00 +0.047 A ATOM 29 C LIG 1 -3.795 2.321 -3.441 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -4.040 3.546 -2.814 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -3.742 3.727 -1.467 0.00 0.00 +0.042 A ATOM 32 CL LIG 1 -4.056 5.251 -0.728 0.00 0.00 -0.084 Cl ATOM 33 N LIG 1 -2.909 0.009 -3.015 0.00 0.00 -0.360 N ATOM 34 H LIG 1 -3.037 -0.383 -3.939 0.00 0.00 +0.165 HD ATOM 35 C LIG 1 -3.192 2.693 -0.704 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -2.388 -0.656 -1.937 0.00 0.00 +0.095 A ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 9