REMARK Name = BDB021132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.291 -2.668 3.363 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.385 -1.361 3.514 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.374 -1.922 2.771 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -1.367 -1.805 1.764 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.447 -1.422 4.738 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.448 -0.668 2.689 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -6.135 -2.181 -2.585 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -5.377 -1.218 -1.725 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -5.849 -0.418 -0.692 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -7.282 -0.419 -0.237 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -4.783 0.391 -0.108 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -4.938 1.432 0.913 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -4.151 1.567 1.921 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -2.998 0.715 2.222 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -1.998 0.709 1.109 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -2.303 0.415 -0.211 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -1.081 0.520 -0.869 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -0.881 0.508 -2.340 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -0.123 0.748 0.008 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -0.696 0.872 1.241 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -3.569 0.041 -0.666 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -3.697 -1.046 -1.950 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -6.048 2.422 0.768 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -6.415 2.925 -0.489 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -7.434 3.878 -0.590 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -8.074 4.336 0.563 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -9.312 5.521 0.440 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -7.711 3.846 1.816 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -6.691 2.895 1.922 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 -0.594 -4.164 3.418 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 -0.743 -4.849 2.047 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.538 -4.812 1.204 0.00 0.00 +0.001 C BRANCH 32 33 ATOM 33 C LIG 1 0.513 -3.739 0.108 0.00 0.00 +0.009 C BRANCH 33 34 ATOM 34 C LIG 1 1.931 -3.315 -0.269 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 1.948 -2.283 -1.390 0.00 0.00 +0.217 C ATOM 36 N LIG 1 3.002 -1.397 -1.252 0.00 0.00 -0.285 N ATOM 37 H LIG 1 3.545 -1.492 -0.406 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 1.131 -2.311 -2.300 0.00 0.00 -0.275 OA BRANCH 36 39 ATOM 39 C LIG 1 3.375 -0.341 -2.110 0.00 0.00 +0.039 A ATOM 40 C LIG 1 4.440 0.474 -1.741 0.00 0.00 +0.003 A ATOM 41 C LIG 1 5.321 0.421 -0.538 0.00 0.00 +0.146 C ATOM 42 N LIG 1 6.218 1.553 -0.722 0.00 0.00 -0.282 N ATOM 43 C LIG 1 6.015 2.176 -1.942 0.00 0.00 +0.248 C ATOM 44 O LIG 1 6.683 3.050 -2.461 0.00 0.00 -0.270 OA ATOM 45 C LIG 1 4.853 1.526 -2.565 0.00 0.00 +0.043 A ATOM 46 C LIG 1 4.244 1.819 -3.770 0.00 0.00 +0.013 A ATOM 47 C LIG 1 3.176 1.010 -4.152 0.00 0.00 +0.003 A ATOM 48 C LIG 1 2.751 -0.062 -3.333 0.00 0.00 +0.023 A BRANCH 42 49 ATOM 49 C LIG 1 7.410 1.704 0.107 0.00 0.00 +0.163 C ATOM 50 C LIG 1 8.623 1.135 -0.638 0.00 0.00 +0.240 C ATOM 51 O LIG 1 8.646 -0.025 -1.070 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 9.674 1.983 -0.865 0.00 0.00 -0.255 N ATOM 53 H LIG 1 10.479 1.579 -1.327 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 9.739 3.337 -0.652 0.00 0.00 +0.219 C ATOM 55 O LIG 1 10.779 3.953 -0.891 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 8.491 4.018 -0.143 0.00 0.00 +0.098 C ATOM 57 C LIG 1 7.635 3.095 0.706 0.00 0.00 +0.041 C ENDBRANCH 42 49 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 12