REMARK Name = BDB056629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.511 -0.368 -0.232 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.764 0.228 -0.714 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.038 -0.498 -0.185 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.808 -2.007 -0.108 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.568 -2.397 0.721 0.00 0.00 +0.055 C ATOM 6 C LIG 1 0.103 -3.594 -0.004 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.512 -1.312 0.786 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.449 -1.395 1.583 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.882 1.723 -0.405 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.852 2.208 0.914 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.994 3.572 1.179 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.178 4.465 0.128 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.357 6.145 0.454 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.225 4.006 -1.185 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.083 2.641 -1.450 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.281 -0.169 -1.010 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.317 0.581 -0.427 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.454 0.911 -1.165 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.710 1.831 -0.433 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.580 0.503 -2.490 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.559 -0.239 -3.082 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.417 -0.571 -2.349 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.840 0.204 -0.603 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 1.864 -0.654 -3.006 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.957 0.569 -2.099 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.261 1.351 0.322 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 4.008 1.390 0.666 0.00 0.00 -0.022 S ATOM 28 O LIG 1 4.254 2.655 1.339 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 4.715 1.105 -0.569 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.260 0.088 1.841 0.00 0.00 +0.181 C ATOM 31 C LIG 1 5.657 0.085 2.457 0.00 0.00 +0.188 C ATOM 32 O LIG 1 5.798 -1.336 2.197 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 4.661 -1.278 1.295 0.00 0.00 +0.188 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -0.924 -2.887 2.145 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -1.408 -1.821 3.092 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -1.322 -0.614 2.964 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -1.975 -2.355 4.191 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -2.216 -1.585 4.749 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10