REMARK Name = BDB018601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.880 1.192 0.393 0.00 0.00 +0.072 A ATOM 2 C LIG 1 1.717 2.304 0.429 0.00 0.00 +0.135 A ATOM 3 F LIG 1 1.531 3.278 1.333 0.00 0.00 -0.205 F ATOM 4 C LIG 1 2.761 2.430 -0.480 0.00 0.00 +0.039 A ATOM 5 C LIG 1 2.989 1.423 -1.421 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.182 0.274 -1.448 0.00 0.00 -0.041 A ATOM 7 C LIG 1 1.118 0.172 -0.538 0.00 0.00 +0.020 A ENDROOT BRANCH 1 16 ATOM 8 C LIG 1 -4.540 1.452 3.044 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -3.390 1.244 2.056 0.00 0.00 +0.105 C ATOM 10 N LIG 1 -3.656 1.812 0.737 0.00 0.00 -0.305 N ATOM 11 C LIG 1 -2.797 2.668 0.080 0.00 0.00 +0.151 A ATOM 12 N LIG 1 -3.341 3.032 -1.059 0.00 0.00 -0.132 NA ATOM 13 N LIG 1 -4.529 2.354 -1.189 0.00 0.00 -0.129 NA ATOM 14 C LIG 1 -1.466 3.058 0.624 0.00 0.00 +0.184 C ATOM 15 N LIG 1 -1.086 2.069 1.637 0.00 0.00 -0.288 N ATOM 16 C LIG 1 -0.212 1.016 1.371 0.00 0.00 +0.250 C ATOM 17 O LIG 1 -0.317 -0.081 1.919 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 -4.683 1.572 -0.138 0.00 0.00 +0.171 A ATOM 19 C LIG 1 -2.107 1.859 2.659 0.00 0.00 +0.133 C BRANCH 18 20 ATOM 20 C LIG 1 -5.744 0.625 0.013 0.00 0.00 +0.056 A ATOM 21 S LIG 1 -7.377 1.093 -0.211 0.00 0.00 -0.094 S ATOM 22 C LIG 1 -7.946 -0.484 0.124 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -6.917 -1.360 0.384 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -5.643 -0.721 0.313 0.00 0.00 +0.019 A ENDBRANCH 18 20 ENDBRANCH 1 16 BRANCH 6 25 ATOM 25 C LIG 1 2.429 -0.823 -2.460 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 3.869 -1.321 -2.471 0.00 0.00 +0.074 A ATOM 27 C LIG 1 4.344 -2.254 -1.416 0.00 0.00 +0.011 A ATOM 28 C LIG 1 5.677 -2.656 -1.478 0.00 0.00 +0.050 A ATOM 29 C LIG 1 6.206 -3.531 -0.520 0.00 0.00 +0.014 A ATOM 30 C LIG 1 5.393 -4.006 0.507 0.00 0.00 +0.001 A ATOM 31 C LIG 1 4.058 -3.609 0.575 0.00 0.00 +0.001 A ATOM 32 C LIG 1 6.531 -2.152 -2.565 0.00 0.00 +0.272 A ATOM 33 O LIG 1 7.708 -2.479 -2.659 0.00 0.00 -0.266 OA ATOM 34 N LIG 1 5.931 -1.300 -3.459 0.00 0.00 -0.242 N ATOM 35 H LIG 1 6.504 -0.945 -4.218 0.00 0.00 +0.192 HD ATOM 36 C LIG 1 3.531 -2.736 -0.383 0.00 0.00 +0.010 A ATOM 37 N LIG 1 4.637 -0.883 -3.426 0.00 0.00 -0.175 NA ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 4