REMARK Name = BDB038821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.430 -0.775 -0.134 0.00 0.00 +0.024 A ATOM 2 C LIG 1 -1.643 0.341 -0.480 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -2.262 1.553 -0.786 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -3.653 1.677 -0.711 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -4.467 0.597 -0.325 0.00 0.00 -0.032 A ATOM 6 C LIG 1 -3.829 -0.621 -0.037 0.00 0.00 +0.016 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.700 -3.165 -0.693 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -1.822 -2.076 0.204 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -1.343 -2.225 1.528 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.764 -3.410 1.976 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -0.659 -4.483 1.106 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -1.123 -4.355 -0.200 0.00 0.00 +0.127 A ATOM 13 F LIG 1 -1.010 -5.425 -1.002 0.00 0.00 -0.205 F BRANCH 7 15 ATOM 14 C LIG 1 -1.732 -1.978 -2.996 0.00 0.00 +0.012 C ATOM 15 C LIG 1 -2.151 -3.183 -2.151 0.00 0.00 +0.016 C ATOM 16 C LIG 1 -3.652 -3.453 -2.279 0.00 0.00 +0.012 C ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 5 17 ATOM 17 C LIG 1 -5.999 0.775 -0.259 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -6.490 1.008 -1.705 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -6.750 -0.452 0.301 0.00 0.00 +0.025 C BRANCH 17 20 ATOM 20 C LIG 1 -6.371 1.945 0.693 0.00 0.00 +0.242 C ATOM 21 N LIG 1 -7.561 2.640 0.406 0.00 0.00 -0.189 N ATOM 22 H LIG 1 -8.143 2.419 -0.395 0.00 0.00 +0.176 HD ATOM 23 O LIG 1 -5.690 2.252 1.663 0.00 0.00 -0.273 OA BRANCH 21 24 ATOM 24 S LIG 1 -8.333 3.655 1.467 0.00 0.00 +0.042 S ATOM 25 O LIG 1 -9.482 4.140 0.729 0.00 0.00 -0.155 OA ATOM 26 O LIG 1 -8.504 2.972 2.728 0.00 0.00 -0.155 OA ATOM 27 C LIG 1 -7.193 5.013 1.652 0.00 0.00 +0.218 C ENDBRANCH 21 24 ENDBRANCH 17 20 ENDBRANCH 5 17 BRANCH 2 28 ATOM 28 O LIG 1 -0.291 0.131 -0.537 0.00 0.00 -0.488 OA BRANCH 28 29 ATOM 29 C LIG 1 0.579 1.257 -0.415 0.00 0.00 +0.175 C ATOM 30 C LIG 1 1.863 0.785 0.262 0.00 0.00 +0.066 C ATOM 31 C LIG 1 2.657 0.071 -0.844 0.00 0.00 +0.077 C ATOM 32 C LIG 1 2.076 0.589 -2.170 0.00 0.00 +0.026 C ATOM 33 C LIG 1 1.080 1.682 -1.790 0.00 0.00 +0.046 C BRANCH 31 34 ATOM 34 N LIG 1 4.088 0.321 -0.754 0.00 0.00 -0.310 N ATOM 35 H LIG 1 4.613 0.342 -1.625 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 4.827 -0.132 0.332 0.00 0.00 +0.252 C ATOM 37 O LIG 1 4.320 -0.604 1.344 0.00 0.00 -0.272 OA BRANCH 36 38 ATOM 38 C LIG 1 6.326 0.095 0.157 0.00 0.00 +0.200 C ATOM 39 C LIG 1 7.206 -0.732 1.073 0.00 0.00 +0.073 C ATOM 40 C LIG 1 8.465 0.108 1.127 0.00 0.00 +0.023 C ATOM 41 C LIG 1 9.448 -0.043 2.313 0.00 0.00 +0.022 C ATOM 42 C LIG 1 10.276 -0.983 1.408 0.00 0.00 +0.004 C ATOM 43 C LIG 1 9.656 -0.253 0.196 0.00 0.00 +0.022 C ATOM 44 N LIG 1 8.117 1.529 0.956 0.00 0.00 -0.307 NA ATOM 45 H LIG 1 8.677 2.026 0.263 0.00 0.00 +0.123 HD ATOM 46 C LIG 1 6.701 1.532 0.523 0.00 0.00 +0.131 C ATOM 47 F LIG 1 6.705 -0.131 -1.143 0.00 0.00 -0.231 F ENDBRANCH 36 38 ENDBRANCH 31 34 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9