REMARK Name = BDB029921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.625 -0.911 -2.062 0.00 0.00 +0.045 S ATOM 2 O LIG 1 -1.713 -2.148 -1.321 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 -2.264 -0.755 -3.354 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -2.241 0.323 -1.060 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 -2.274 -0.017 -0.084 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 -3.636 0.814 -1.475 0.00 0.00 -0.228 N ATOM 7 H LIG 1 -3.808 0.821 -2.485 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 -4.658 0.525 -0.588 0.00 0.00 +0.262 C ATOM 9 O LIG 1 -4.423 0.156 0.562 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.058 0.662 -1.068 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -6.374 1.051 -2.369 0.00 0.00 +0.154 A ATOM 12 F LIG 1 -5.397 1.312 -3.254 0.00 0.00 -0.203 F ATOM 13 C LIG 1 -7.705 1.167 -2.764 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 -8.097 1.650 -4.370 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -8.733 0.895 -1.862 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -8.442 0.499 -0.548 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.098 0.386 -0.162 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 -9.537 0.221 0.368 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -10.860 0.370 0.016 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -11.552 0.031 1.080 0.00 0.00 +0.199 A ATOM 21 N LIG 1 -10.732 -0.332 2.107 0.00 0.00 -0.339 N ATOM 22 C LIG 1 -11.163 -0.759 3.413 0.00 0.00 +0.150 C ATOM 23 C LIG 1 -9.440 -0.218 1.673 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 0.089 -0.428 -2.220 0.00 0.00 +0.191 C BRANCH 24 29 ATOM 25 N LIG 1 5.259 0.083 -0.731 0.00 0.00 -0.284 N ATOM 26 C LIG 1 4.245 0.462 0.133 0.00 0.00 +0.305 C ATOM 27 N LIG 1 3.033 -0.199 0.012 0.00 0.00 -0.285 N ATOM 28 C LIG 1 2.430 -0.494 -1.284 0.00 0.00 +0.114 C ATOM 29 C LIG 1 0.944 -0.723 -0.996 0.00 0.00 +0.030 C ATOM 30 C LIG 1 0.708 0.198 0.199 0.00 0.00 +0.026 C ATOM 31 C LIG 1 1.992 0.043 1.002 0.00 0.00 +0.109 C ATOM 32 O LIG 1 4.399 1.366 0.954 0.00 0.00 -0.252 OA ATOM 33 C LIG 1 5.413 -1.269 -1.248 0.00 0.00 +0.134 C BRANCH 25 34 ATOM 34 C LIG 1 6.388 0.994 -0.915 0.00 0.00 +0.144 C BRANCH 34 38 ATOM 35 C LIG 1 9.955 -0.132 1.274 0.00 0.00 +0.120 A ATOM 36 C LIG 1 9.937 -0.166 -0.122 0.00 0.00 +0.046 A ATOM 37 C LIG 1 8.790 0.198 -0.832 0.00 0.00 +0.009 A ATOM 38 C LIG 1 7.633 0.601 -0.152 0.00 0.00 -0.030 A ATOM 39 C LIG 1 7.659 0.638 1.249 0.00 0.00 +0.009 A ATOM 40 C LIG 1 8.810 0.273 1.957 0.00 0.00 +0.046 A BRANCH 35 42 ATOM 41 C LIG 1 11.208 -0.485 3.261 0.00 0.00 +0.277 C ATOM 42 O LIG 1 11.140 -0.513 1.841 0.00 0.00 -0.495 OA ENDBRANCH 35 42 ENDBRANCH 34 38 ENDBRANCH 25 34 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 9