REMARK Name = BDB047226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.022 1.837 -2.628 0.00 0.00 +0.133 C ATOM 2 N LIG 1 0.690 2.341 -3.076 0.00 0.00 -0.263 N ATOM 3 C LIG 1 0.480 2.795 -4.391 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.620 3.129 -4.844 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.702 2.933 -5.304 0.00 0.00 +0.178 C ATOM 6 N LIG 1 2.790 2.003 -4.978 0.00 0.00 -0.306 NA ATOM 7 H LIG 1 3.583 2.202 -5.587 0.00 0.00 +0.122 HD ATOM 8 C LIG 1 3.172 2.222 -3.587 0.00 0.00 +0.107 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.450 2.111 -2.231 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -1.480 3.054 -2.152 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -2.577 2.849 -1.308 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -2.682 1.690 -0.538 0.00 0.00 +0.121 A ATOM 13 C LIG 1 -1.668 0.741 -0.614 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -0.561 0.954 -1.450 0.00 0.00 +0.027 A BRANCH 12 15 ATOM 15 O LIG 1 -3.811 1.617 0.225 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.132 0.389 0.880 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -4.767 -0.621 -0.077 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -6.084 -0.115 -0.659 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -7.067 0.046 0.363 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.834 -1.140 0.588 0.00 0.00 +0.198 C BRANCH 20 21 ATOM 21 C LIG 1 -8.776 -0.989 1.763 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -9.689 -2.023 2.057 0.00 0.00 +0.125 A ATOM 23 C LIG 1 -10.554 -1.895 3.151 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.518 -0.750 3.951 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -9.620 0.274 3.666 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -8.753 0.155 2.581 0.00 0.00 +0.009 A BRANCH 22 27 ATOM 27 O LIG 1 -9.645 -3.111 1.222 0.00 0.00 -0.495 OA ATOM 28 C LIG 1 -10.633 -4.116 1.409 0.00 0.00 +0.277 C ENDBRANCH 22 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 2 9 BRANCH 1 29 ATOM 29 C LIG 1 2.395 2.349 -1.209 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 3.733 2.009 -0.831 0.00 0.00 -0.490 OA BRANCH 30 36 ATOM 31 N LIG 1 7.172 -1.257 0.019 0.00 0.00 -0.271 N ATOM 32 C LIG 1 5.791 -0.875 0.001 0.00 0.00 +0.043 A ATOM 33 C LIG 1 4.823 -1.801 0.427 0.00 0.00 -0.025 A ATOM 34 C LIG 1 3.467 -1.448 0.461 0.00 0.00 +0.009 A ATOM 35 C LIG 1 3.053 -0.183 0.047 0.00 0.00 +0.046 A ATOM 36 C LIG 1 3.992 0.738 -0.398 0.00 0.00 +0.122 A ATOM 37 C LIG 1 5.253 -3.139 0.951 0.00 0.00 +0.046 C ATOM 38 C LIG 1 6.466 -3.615 0.189 0.00 0.00 +0.101 C ATOM 39 C LIG 1 5.351 0.393 -0.401 0.00 0.00 +0.069 A ATOM 40 C LIG 1 7.562 -2.581 0.231 0.00 0.00 +0.220 C ATOM 41 O LIG 1 8.736 -2.932 0.360 0.00 0.00 -0.275 OA BRANCH 31 42 ATOM 42 C LIG 1 8.244 -0.268 -0.099 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 8.883 0.149 1.233 0.00 0.00 +0.047 C BRANCH 43 44 ATOM 44 C LIG 1 8.001 1.034 2.111 0.00 0.00 +0.161 C BRANCH 44 46 ATOM 45 C LIG 1 7.192 -0.532 3.713 0.00 0.00 +0.193 C ATOM 46 O LIG 1 6.871 0.365 2.662 0.00 0.00 -0.383 OA ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 16