REMARK Name = BDB007404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.926 -0.002 -0.061 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.141 0.694 -1.187 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -1.294 0.099 -1.042 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.441 1.038 -0.714 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -3.391 0.984 -1.736 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.560 1.716 -1.714 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.776 2.534 -0.603 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -3.829 2.600 0.433 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -4.046 3.380 1.503 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -6.227 3.458 -0.511 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -2.974 0.108 -2.723 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -3.476 -0.107 -3.574 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.651 1.853 0.387 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.745 -0.459 -2.417 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -1.144 -1.258 -3.117 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.162 -1.012 0.035 0.00 0.00 +0.074 C ATOM 17 N LIG 1 0.277 -1.341 0.096 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.507 -1.899 -0.736 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 0.220 2.210 -1.288 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.184 2.820 -2.492 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.164 4.208 -2.634 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.685 4.922 -4.111 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.267 5.016 -1.589 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.684 4.430 -0.397 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.663 3.039 -0.247 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 27 ATOM 26 O LIG 1 3.043 0.464 -1.192 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 2.424 -0.188 -0.359 0.00 0.00 +0.231 C ATOM 28 N LIG 1 3.011 -1.135 0.463 0.00 0.00 -0.314 N ATOM 29 H LIG 1 2.352 -1.773 0.905 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 4.378 -1.570 0.260 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.385 -0.545 0.783 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.841 -0.908 0.491 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 7.044 -1.088 -0.917 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.718 -0.284 -1.362 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 7.305 -2.186 1.198 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 8.683 -2.411 0.901 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 8.755 -2.283 -0.067 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 16 38 ATOM 38 C LIG 1 -2.035 -2.261 -0.165 0.00 0.00 +0.020 C BRANCH 38 39 ATOM 39 C LIG 1 -1.998 -3.271 0.993 0.00 0.00 +0.007 C BRANCH 39 40 ATOM 40 C LIG 1 -2.446 -2.741 2.361 0.00 0.00 +0.042 C BRANCH 40 41 ATOM 41 C LIG 1 -3.792 -2.075 2.355 0.00 0.00 -0.010 A ATOM 42 S LIG 1 -5.213 -2.969 2.007 0.00 0.00 -0.102 S ATOM 43 C LIG 1 -6.202 -1.585 2.172 0.00 0.00 +0.045 A ATOM 44 C LIG 1 -5.476 -0.467 2.515 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -4.086 -0.753 2.632 0.00 0.00 +0.011 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 12