REMARK Name = BDB041876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.365 -0.111 -0.649 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.135 0.878 -1.544 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.563 0.440 -1.972 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.101 1.042 -2.912 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.283 -0.487 -1.197 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.613 -1.119 -0.147 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.050 -2.074 0.774 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.264 -2.033 1.892 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.147 -1.432 1.476 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.296 -0.891 0.190 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.545 -2.421 -1.577 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.722 -1.497 -0.914 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.551 -1.157 -1.403 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.005 -1.798 -2.565 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.204 -2.733 -3.223 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.065 -3.042 -2.735 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.913 -2.766 -1.030 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 3.909 -1.135 0.489 0.00 0.00 +0.243 C ATOM 19 N LIG 1 3.748 -1.587 -0.811 0.00 0.00 -0.296 N ATOM 20 C LIG 1 4.254 -0.910 -2.000 0.00 0.00 +0.132 C ATOM 21 O LIG 1 3.530 -1.756 1.481 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 3.898 1.289 0.348 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.578 0.179 0.690 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.931 0.088 1.352 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.398 1.350 1.971 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 5.758 1.536 3.278 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 7.867 1.473 2.158 0.00 0.00 +0.108 C ATOM 28 C LIG 1 8.615 1.413 0.819 0.00 0.00 +0.181 C ATOM 29 O LIG 1 9.103 0.074 1.107 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.616 0.172 2.471 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -4.991 -3.131 0.642 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -5.321 -3.650 -0.618 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -6.221 -4.714 -0.719 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.776 -5.276 0.431 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.418 -4.792 1.688 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.521 -3.727 1.797 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.295 2.206 -0.931 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -3.208 2.657 -0.966 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -1.228 3.056 -0.752 0.00 0.00 +0.264 C ATOM 40 O LIG 1 -0.057 2.720 -0.893 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -1.636 4.416 -0.385 0.00 0.00 +0.133 A ATOM 42 N LIG 1 -2.987 4.771 -0.286 0.00 0.00 -0.231 NA ATOM 43 C LIG 1 -3.105 6.050 0.046 0.00 0.00 +0.182 A ATOM 44 S LIG 1 -1.603 6.880 0.258 0.00 0.00 -0.071 S ATOM 45 C LIG 1 -0.753 5.444 -0.116 0.00 0.00 +0.080 A BRANCH 43 46 ATOM 46 C LIG 1 -4.391 6.811 0.239 0.00 0.00 +0.441 C ATOM 47 F LIG 1 -5.490 6.015 0.154 0.00 0.00 -0.164 F ATOM 48 F LIG 1 -4.550 7.789 -0.694 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -4.454 7.419 1.456 0.00 0.00 -0.164 F ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 50 ATOM 50 C LIG 1 -5.739 -0.480 -1.379 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -6.397 0.723 -0.711 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 12