REMARK Name = BDB041883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.187 0.156 0.681 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.830 0.465 -0.681 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.684 -0.697 -1.257 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.578 -0.429 -2.073 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.303 -2.029 -0.980 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.247 -2.230 -0.070 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.584 -3.400 0.316 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.365 -3.096 0.849 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.476 -1.813 1.191 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.623 -1.220 0.640 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.060 2.244 0.646 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.070 1.323 0.271 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.079 1.126 1.061 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.219 1.885 2.235 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.239 2.800 2.616 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.897 2.977 1.829 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.305 2.418 -0.182 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.690 1.880 -0.071 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.420 1.730 0.421 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.231 1.010 1.106 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.966 2.583 -1.036 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.710 0.984 1.957 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.731 1.044 0.611 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.794 0.448 -0.318 0.00 0.00 +0.089 C ATOM 25 C LIG 1 6.129 -0.467 -1.370 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 7.945 -0.119 0.434 0.00 0.00 -0.286 NA ATOM 27 C LIG 1 9.054 -0.604 -0.367 0.00 0.00 +0.070 C ATOM 28 C LIG 1 9.459 -0.031 -1.689 0.00 0.00 +0.184 C ATOM 29 O LIG 1 10.849 0.052 -1.240 0.00 0.00 -0.376 OA ATOM 30 C LIG 1 10.415 -0.179 0.138 0.00 0.00 +0.184 C ATOM 31 C LIG 1 8.671 -2.044 -0.194 0.00 0.00 +0.042 C ATOM 32 C LIG 1 7.721 -1.515 0.910 0.00 0.00 +0.087 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -2.022 -4.749 0.373 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -3.363 -5.053 0.623 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -3.774 -6.385 0.705 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.843 -7.414 0.559 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.497 -7.114 0.353 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -1.081 -5.784 0.275 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.584 1.726 -0.773 0.00 0.00 -0.298 N ATOM 40 H LIG 1 -3.733 2.053 -1.717 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -4.599 2.038 0.118 0.00 0.00 +0.265 C ATOM 42 O LIG 1 -4.814 1.361 1.120 0.00 0.00 -0.268 OA BRANCH 41 43 ATOM 43 C LIG 1 -5.394 3.234 -0.236 0.00 0.00 +0.147 A ATOM 44 N LIG 1 -6.481 3.586 0.477 0.00 0.00 -0.166 NA ATOM 45 N LIG 1 -6.936 4.689 -0.125 0.00 0.00 -0.268 N ATOM 46 C LIG 1 -6.185 5.098 -1.180 0.00 0.00 +0.109 A ATOM 47 C LIG 1 -5.171 4.176 -1.287 0.00 0.00 +0.054 A BRANCH 45 48 ATOM 48 C LIG 1 -8.128 5.414 0.361 0.00 0.00 +0.107 C ATOM 49 C LIG 1 -9.361 5.603 -0.491 0.00 0.00 +0.029 C ATOM 50 C LIG 1 -9.413 4.698 0.705 0.00 0.00 +0.029 C ENDBRANCH 45 48 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 51 ATOM 51 C LIG 1 -3.862 -3.049 -1.872 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -5.343 -3.330 -1.638 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11