REMARK Name = BDB031945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.655 -1.883 1.267 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.994 -1.303 2.366 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.674 -0.867 2.200 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.027 -0.995 1.008 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.309 -0.410 1.262 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -1.394 0.017 2.525 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.615 -1.607 -0.083 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.200 -0.265 3.059 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.042 -0.015 4.028 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 1.940 -2.045 0.067 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.261 1.472 -1.478 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.202 0.589 -0.394 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.017 -0.537 -0.397 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.198 -1.679 0.565 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.094 -2.340 1.368 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.276 -2.526 -0.071 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.625 -1.914 -1.262 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.332 -2.284 -1.878 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.733 -3.555 0.399 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.138 -1.478 2.051 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.897 -0.742 -1.471 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.994 0.117 -2.544 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.159 1.236 -2.538 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.452 2.794 -0.679 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.502 2.604 -1.622 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.268 -0.363 0.310 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -2.071 -0.745 -0.607 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.454 0.406 0.253 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -4.388 0.088 -0.761 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -5.595 0.786 -0.808 0.00 0.00 +0.077 A ATOM 31 C LIG 1 -5.836 1.768 0.150 0.00 0.00 +0.116 A ATOM 32 C LIG 1 -4.867 2.055 1.088 0.00 0.00 +0.140 A ATOM 33 N LIG 1 -3.700 1.383 1.159 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 -7.349 2.677 0.162 0.00 0.00 +0.059 S ATOM 35 O LIG 1 -7.880 2.609 -1.189 0.00 0.00 -0.164 OA ATOM 36 O LIG 1 -7.049 3.967 0.762 0.00 0.00 -0.164 OA BRANCH 34 37 ATOM 37 C LIG 1 -8.367 1.706 1.293 0.00 0.00 +0.485 C ATOM 38 F LIG 1 -9.669 2.108 1.304 0.00 0.00 -0.183 F ATOM 39 F LIG 1 -8.379 0.380 0.971 0.00 0.00 -0.183 F ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -4.011 -0.896 -1.644 0.00 0.00 -0.492 OA ATOM 41 C LIG 1 -4.957 -1.275 -2.638 0.00 0.00 +0.277 C ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7