REMARK Name = BDB043592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.207 -0.759 -0.579 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.198 0.531 -1.330 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.622 1.623 -1.161 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.115 1.657 -0.266 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.237 0.591 -1.995 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -0.399 2.883 -1.886 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -0.838 4.101 -1.041 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -0.079 4.324 0.284 0.00 0.00 -0.009 C ATOM 9 C LIG 1 1.443 4.429 0.088 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.170 4.751 1.392 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.622 6.010 2.054 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.118 5.907 2.268 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.615 5.598 0.965 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -1.169 2.881 -3.253 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -1.121 4.162 -3.892 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -0.194 4.294 -4.182 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -0.719 1.806 -4.256 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 0.738 1.962 -4.657 0.00 0.00 +0.218 C ATOM 19 N LIG 1 1.382 0.858 -5.188 0.00 0.00 -0.297 N ATOM 20 C LIG 1 2.842 0.809 -5.117 0.00 0.00 +0.139 C ATOM 21 C LIG 1 3.439 0.113 -6.347 0.00 0.00 +0.137 C ATOM 22 O LIG 1 2.857 -1.205 -6.497 0.00 0.00 -0.373 OA ATOM 23 C LIG 1 1.426 -1.178 -6.591 0.00 0.00 +0.179 C ATOM 24 C LIG 1 0.767 -0.450 -5.413 0.00 0.00 +0.136 C ATOM 25 O LIG 1 1.301 3.060 -4.574 0.00 0.00 -0.276 OA BRANCH 21 26 ATOM 26 C LIG 1 3.345 0.910 -7.664 0.00 0.00 +0.048 C BRANCH 26 27 ATOM 27 C LIG 1 4.082 2.251 -7.656 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 3.242 3.377 -7.266 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 2.454 3.466 -7.907 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 2.814 3.233 -6.347 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 0.296 -0.816 0.786 0.00 0.00 -0.304 N ATOM 32 H LIG 1 1.069 -1.447 0.966 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -0.036 0.087 1.769 0.00 0.00 +0.217 C ATOM 34 O LIG 1 -0.802 1.026 1.575 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 0.688 -0.153 3.092 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 C LIG 1 -0.205 0.275 4.274 0.00 0.00 +0.048 C BRANCH 36 37 ATOM 37 C LIG 1 -1.353 -0.698 4.496 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -1.175 -1.975 5.105 0.00 0.00 -0.015 A ATOM 39 C LIG 1 -2.286 -2.854 5.179 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -2.135 -4.131 5.746 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -0.907 -4.551 6.250 0.00 0.00 +0.001 A ATOM 42 C LIG 1 0.186 -3.697 6.205 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -3.539 -2.448 4.692 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -3.711 -1.187 4.129 0.00 0.00 +0.001 A ATOM 45 C LIG 1 0.054 -2.427 5.644 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -2.626 -0.323 4.025 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 2.009 0.645 3.099 0.00 0.00 +0.048 C BRANCH 47 48 ATOM 48 C LIG 1 3.082 0.040 2.207 0.00 0.00 -0.039 A ATOM 49 C LIG 1 3.886 -1.066 2.605 0.00 0.00 -0.015 A ATOM 50 C LIG 1 4.815 -1.606 1.679 0.00 0.00 -0.018 A ATOM 51 C LIG 1 5.616 -2.702 2.037 0.00 0.00 +0.008 A ATOM 52 C LIG 1 5.522 -3.279 3.302 0.00 0.00 +0.001 A ATOM 53 C LIG 1 4.623 -2.766 4.224 0.00 0.00 +0.001 A ATOM 54 C LIG 1 4.935 -1.046 0.401 0.00 0.00 +0.008 A ATOM 55 C LIG 1 4.149 0.035 0.020 0.00 0.00 +0.001 A ATOM 56 C LIG 1 3.814 -1.679 3.877 0.00 0.00 +0.009 A ATOM 57 C LIG 1 3.238 0.578 0.919 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 58 ATOM 58 C LIG 1 -1.654 -1.245 -0.808 0.00 0.00 +0.032 C BRANCH 58 59 ATOM 59 C LIG 1 -2.728 -0.764 0.172 0.00 0.00 +0.004 C BRANCH 59 60 ATOM 60 C LIG 1 -4.127 -1.303 -0.152 0.00 0.00 +0.019 C BRANCH 60 61 ATOM 61 C LIG 1 -4.296 -2.768 0.246 0.00 0.00 +0.103 C BRANCH 61 62 ATOM 62 N LIG 1 -5.642 -3.254 -0.021 0.00 0.00 -0.327 N ATOM 63 H LIG 1 -6.302 -3.215 0.750 0.00 0.00 +0.148 HD BRANCH 62 64 ATOM 64 C LIG 1 -6.233 -3.551 -1.212 0.00 0.00 +0.130 C ATOM 65 S LIG 1 -7.873 -3.863 -1.205 0.00 0.00 -0.019 S BRANCH 64 67 ATOM 66 C LIG 1 -5.827 -3.848 -3.663 0.00 0.00 +0.127 C ATOM 67 N LIG 1 -5.419 -3.532 -2.309 0.00 0.00 -0.330 N ATOM 68 H LIG 1 -4.430 -3.603 -2.126 0.00 0.00 +0.147 HD ENDBRANCH 64 67 ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 24