REMARK Name = BDB064611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.173 1.900 -0.047 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.066 2.394 -0.386 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.143 3.249 -0.934 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.323 0.782 0.446 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.097 1.539 -1.302 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.613 2.205 -0.202 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.330 2.898 -0.252 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.391 3.886 0.908 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.251 3.153 1.938 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.283 2.430 1.069 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.492 1.550 -2.380 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -2.837 4.084 2.831 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -3.348 3.583 3.490 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.396 0.715 -1.142 0.00 0.00 +0.162 C BRANCH 14 15 ATOM 15 C LIG 1 -4.098 -0.667 -0.505 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -5.375 -1.350 0.014 0.00 0.00 +0.034 C ATOM 17 C LIG 1 -6.114 -2.131 -1.063 0.00 0.00 +0.160 C ATOM 18 O LIG 1 -5.241 -3.073 -1.683 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -4.163 -2.436 -2.363 0.00 0.00 +0.160 C ATOM 20 C LIG 1 -3.299 -1.638 -1.394 0.00 0.00 +0.034 C ENDBRANCH 14 15 BRANCH 14 23 ATOM 21 C LIG 1 -6.521 1.308 -4.222 0.00 0.00 +0.109 C ATOM 22 C LIG 1 -6.173 1.291 -2.758 0.00 0.00 +0.211 C ATOM 23 N LIG 1 -5.002 0.633 -2.468 0.00 0.00 -0.304 N ATOM 24 H LIG 1 -4.331 0.547 -3.228 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -6.887 1.817 -1.910 0.00 0.00 -0.276 OA ENDBRANCH 14 23 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 2.267 1.558 -0.325 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 3.291 2.194 -1.283 0.00 0.00 +0.231 C ATOM 28 O LIG 1 3.160 3.331 -1.736 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 4.369 1.434 -1.624 0.00 0.00 -0.328 N ATOM 30 H LIG 1 4.551 0.520 -1.228 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 5.065 1.840 -2.236 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C LIG 1 2.811 1.480 1.111 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 3.762 0.328 1.338 0.00 0.00 -0.045 A ATOM 34 C LIG 1 3.293 -0.990 1.313 0.00 0.00 +0.004 A ATOM 35 C LIG 1 4.174 -2.059 1.500 0.00 0.00 +0.009 A ATOM 36 C LIG 1 5.543 -1.842 1.722 0.00 0.00 -0.018 A ATOM 37 C LIG 1 5.999 -0.515 1.756 0.00 0.00 +0.009 A ATOM 38 C LIG 1 5.122 0.558 1.570 0.00 0.00 +0.004 A BRANCH 36 39 ATOM 39 C LIG 1 6.469 -2.970 1.917 0.00 0.00 -0.018 A ATOM 40 C LIG 1 6.531 -4.026 0.992 0.00 0.00 +0.008 A ATOM 41 C LIG 1 7.412 -5.096 1.177 0.00 0.00 +0.001 A ATOM 42 C LIG 1 8.245 -5.129 2.292 0.00 0.00 +0.000 A ATOM 43 C LIG 1 8.199 -4.094 3.222 0.00 0.00 +0.001 A ATOM 44 C LIG 1 7.318 -3.024 3.035 0.00 0.00 +0.008 A ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 2 26 TORSDOF 10