REMARK Name = BDB033313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.709 -0.033 1.961 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.580 -0.897 1.621 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.066 -0.763 0.183 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.185 0.709 -0.144 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.470 1.320 0.439 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.058 1.327 -0.881 0.00 0.00 -0.310 N ATOM 7 C LIG 1 -0.818 0.942 -1.525 0.00 0.00 +0.115 C ATOM 8 C LIG 1 1.081 1.538 0.082 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.589 1.351 1.513 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.823 2.452 -1.306 0.00 0.00 +0.187 A ATOM 11 C LIG 1 -4.184 2.537 -1.002 0.00 0.00 +0.280 A ATOM 12 N LIG 1 -4.947 3.572 -1.443 0.00 0.00 -0.106 NA ATOM 13 N LIG 1 -4.341 4.562 -2.146 0.00 0.00 -0.134 NA ATOM 14 C LIG 1 -3.018 4.452 -2.406 0.00 0.00 +0.247 A ATOM 15 N LIG 1 -2.221 3.437 -2.022 0.00 0.00 -0.214 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.837 1.488 -0.387 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.097 1.609 0.963 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.175 0.412 1.700 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.433 0.425 3.074 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.667 1.643 3.700 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.945 1.671 5.012 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.633 2.838 2.984 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.346 2.824 1.614 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -4.891 -0.888 1.061 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.852 -1.467 0.208 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -3.797 -1.395 1.323 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -5.424 -2.631 -0.595 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -6.485 -3.731 -0.713 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -4.950 -2.167 -1.978 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.196 -0.890 -0.017 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -8.270 -1.389 0.948 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -9.441 -0.753 0.667 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -7.954 -1.062 2.228 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 3.042 -0.644 1.903 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 6.318 0.128 0.143 0.00 0.00 +0.103 C ATOM 36 C LIG 1 5.006 0.917 0.097 0.00 0.00 +0.180 C ATOM 37 O LIG 1 3.925 0.083 -0.328 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 3.643 -1.033 0.525 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.901 -1.907 0.668 0.00 0.00 +0.034 C ATOM 40 C LIG 1 6.146 -1.104 1.037 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 6.691 -0.337 -1.219 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 5.897 -0.770 -1.701 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 7.334 0.791 -2.268 0.00 0.00 +0.095 S ATOM 44 O LIG 1 7.706 1.987 -1.553 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 6.495 0.811 -3.444 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 8.734 -0.026 -2.692 0.00 0.00 -0.180 NA ATOM 47 H LIG 1 9.086 0.372 -3.566 0.00 0.00 +0.149 HD BRANCH 46 49 ATOM 48 C LIG 1 10.862 -1.081 -2.145 0.00 0.00 +0.022 C ATOM 49 C LIG 1 9.776 -0.134 -1.652 0.00 0.00 +0.103 C ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 13