REMARK Name = BDB020239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.656 -3.537 0.246 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -4.073 -3.591 -0.179 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -2.807 -3.215 -0.570 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.768 -2.334 -1.084 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -4.304 -4.308 0.791 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -5.185 -3.021 -1.032 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -8.509 2.417 3.530 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -7.871 1.721 2.371 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -8.422 0.763 1.531 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -9.814 0.225 1.694 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -7.484 0.363 0.488 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -7.784 -0.498 -0.669 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -7.007 -1.438 -1.084 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -5.746 -1.742 -0.403 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -4.803 -0.586 -0.545 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -5.054 0.639 0.052 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -3.876 1.350 -0.148 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -3.606 2.748 0.263 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -3.031 0.617 -0.847 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -3.616 -0.581 -1.113 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -6.247 0.944 0.717 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -6.251 2.069 1.973 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -9.038 -0.241 -1.441 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -9.520 1.061 -1.636 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.686 1.271 -2.378 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -11.362 0.185 -2.933 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -12.795 0.450 -3.848 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -10.880 -1.111 -2.759 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -9.714 -1.325 -2.018 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -0.339 -3.371 -0.510 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.017 -1.943 -0.970 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.165 -0.957 0.186 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 0.554 0.433 -0.329 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 0.727 1.462 0.795 0.00 0.00 +0.009 C BRANCH 34 35 ATOM 35 C LIG 1 1.984 1.244 1.641 0.00 0.00 +0.096 C BRANCH 35 36 ATOM 36 C LIG 1 3.270 1.542 0.878 0.00 0.00 +0.217 C ATOM 37 N LIG 1 4.348 0.829 1.380 0.00 0.00 -0.285 N ATOM 38 H LIG 1 4.156 0.200 2.148 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 3.298 2.354 -0.039 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 5.681 0.841 0.913 0.00 0.00 +0.035 A ATOM 41 C LIG 1 6.582 -0.025 1.556 0.00 0.00 +0.051 A ATOM 42 C LIG 1 7.912 -0.058 1.103 0.00 0.00 +0.071 A ATOM 43 C LIG 1 8.363 0.734 0.053 0.00 0.00 +0.024 A ATOM 44 C LIG 1 9.738 0.398 -0.105 0.00 0.00 +0.083 A ATOM 45 N LIG 1 10.124 -0.521 0.790 0.00 0.00 -0.175 NA ATOM 46 C LIG 1 7.460 1.610 -0.573 0.00 0.00 +0.013 A ATOM 47 N LIG 1 9.010 -0.777 1.502 0.00 0.00 -0.266 N ATOM 48 C LIG 1 9.060 -1.742 2.574 0.00 0.00 +0.173 C ATOM 49 C LIG 1 6.127 1.650 -0.134 0.00 0.00 +0.024 A BRANCH 44 50 ATOM 50 C LIG 1 10.690 0.950 -1.125 0.00 0.00 +0.127 C ATOM 51 C LIG 1 11.250 2.278 -0.650 0.00 0.00 +0.228 C ATOM 52 O LIG 1 10.619 3.332 -0.738 0.00 0.00 -0.275 OA ATOM 53 N LIG 1 12.509 2.273 -0.104 0.00 0.00 -0.256 N ATOM 54 H LIG 1 12.859 3.172 0.196 0.00 0.00 +0.157 HD ATOM 55 C LIG 1 13.417 1.247 -0.079 0.00 0.00 +0.219 C ATOM 56 O LIG 1 14.563 1.431 0.323 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 12.932 -0.104 -0.537 0.00 0.00 +0.097 C ATOM 58 C LIG 1 11.816 0.012 -1.566 0.00 0.00 +0.028 C ENDBRANCH 44 50 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 13