REMARK Name = BDB016528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.233 -1.511 -1.273 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.993 -0.531 -1.912 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -2.608 -0.081 -3.116 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -4.148 -0.012 -1.327 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -4.853 0.885 -2.034 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -4.592 -0.441 -0.066 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -3.810 -1.425 0.589 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -2.653 -1.958 -0.015 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -4.224 -1.934 1.926 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -5.403 -1.992 2.252 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.233 -2.307 2.793 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.274 -2.009 2.676 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -3.531 -2.525 3.736 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -5.726 0.103 0.577 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -6.158 -0.542 1.253 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.363 1.357 0.538 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -7.700 1.455 0.965 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -8.322 0.359 1.428 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -8.409 2.653 0.928 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -7.777 3.796 0.451 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -8.809 5.597 0.384 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.453 3.736 0.019 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.754 2.522 0.062 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.979 -2.049 -1.914 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 2.148 -1.038 -0.021 0.00 0.00 +0.175 A ATOM 26 C LIG 1 1.017 -1.752 -0.399 0.00 0.00 +0.168 A ATOM 27 F LIG 1 0.654 -2.853 0.280 0.00 0.00 -0.202 F ATOM 28 C LIG 1 0.261 -1.311 -1.484 0.00 0.00 -0.003 A ATOM 29 C LIG 1 0.668 -0.139 -2.131 0.00 0.00 +0.026 A ATOM 30 C LIG 1 1.793 0.528 -1.664 0.00 0.00 +0.113 A ATOM 31 N LIG 1 2.533 0.113 -0.612 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 2.886 -1.434 1.128 0.00 0.00 -0.187 N ATOM 33 H LIG 1 2.572 -2.326 1.504 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 4.544 -1.510 0.914 0.00 0.00 +0.111 S ATOM 35 O LIG 1 4.811 -2.115 -0.370 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 5.077 -2.085 2.128 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 4.921 0.127 0.871 0.00 0.00 -0.169 NA ATOM 38 H LIG 1 4.399 0.532 0.078 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 6.368 0.452 0.730 0.00 0.00 +0.065 C ATOM 40 C LIG 1 7.295 0.326 1.915 0.00 0.00 +0.028 C ATOM 41 C LIG 1 6.861 1.686 1.458 0.00 0.00 +0.028 C BRANCH 39 42 ATOM 42 C LIG 1 6.923 0.201 -0.665 0.00 0.00 +0.183 C BRANCH 42 44 ATOM 43 C LIG 1 6.272 0.270 -2.929 0.00 0.00 +0.194 C ATOM 44 O LIG 1 6.004 0.747 -1.618 0.00 0.00 -0.381 OA ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 11