REMARK Name = BDB004391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.901 0.492 -0.207 0.00 0.00 +0.118 C ATOM 2 C LIG 1 -0.732 -0.404 0.265 0.00 0.00 +0.141 C ATOM 3 C LIG 1 0.547 0.285 -0.206 0.00 0.00 +0.118 C ATOM 4 C LIG 1 0.654 0.271 -1.733 0.00 0.00 +0.096 C ATOM 5 N LIG 1 -0.636 0.386 -2.423 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -0.525 0.810 -3.341 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.718 1.001 -1.659 0.00 0.00 +0.096 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -4.330 0.697 -0.204 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -4.148 1.691 -0.104 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.264 -0.150 0.016 0.00 0.00 +0.220 C ATOM 11 O LIG 1 -3.392 -1.315 0.386 0.00 0.00 -0.275 OA BRANCH 8 12 ATOM 12 C LIG 1 -5.712 0.308 0.108 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 C LIG 1 -6.248 -0.773 -0.869 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -7.595 -1.335 -0.406 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -6.357 -0.284 -2.317 0.00 0.00 +0.009 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 -6.591 1.578 0.165 0.00 0.00 +0.182 C BRANCH 16 17 ATOM 17 O LIG 1 -5.971 2.542 1.033 0.00 0.00 -0.378 OA BRANCH 17 19 ATOM 18 C LIG 1 -6.694 1.717 3.212 0.00 0.00 +0.034 C ATOM 19 C LIG 1 -6.733 2.847 2.200 0.00 0.00 +0.156 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 20 ATOM 20 C LIG 1 1.854 -0.056 0.516 0.00 0.00 +0.228 C ATOM 21 N LIG 1 2.572 -1.176 0.121 0.00 0.00 -0.253 N ATOM 22 O LIG 1 2.262 0.732 1.379 0.00 0.00 -0.275 OA BRANCH 21 23 ATOM 23 C LIG 1 3.973 -1.091 -0.198 0.00 0.00 +0.131 A ATOM 24 N LIG 1 4.580 -2.216 -0.648 0.00 0.00 -0.239 NA ATOM 25 C LIG 1 5.882 -2.157 -0.999 0.00 0.00 +0.120 A ATOM 26 C LIG 1 6.655 -1.009 -0.946 0.00 0.00 +0.012 A ATOM 27 C LIG 1 6.031 0.150 -0.482 0.00 0.00 +0.128 A ATOM 28 C LIG 1 4.679 0.110 -0.126 0.00 0.00 +0.090 A BRANCH 26 29 ATOM 29 C LIG 1 8.105 -1.050 -1.346 0.00 0.00 +0.037 C ATOM 30 C LIG 1 9.025 -1.220 -0.146 0.00 0.00 +0.009 C ENDBRANCH 26 29 BRANCH 27 31 ATOM 31 O LIG 1 6.815 1.274 -0.433 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 6.319 2.388 0.308 0.00 0.00 +0.225 C ATOM 33 C LIG 1 7.434 3.414 0.408 0.00 0.00 +0.048 C ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 21 23 BRANCH 21 34 ATOM 34 C LIG 1 1.944 -2.483 0.069 0.00 0.00 +0.083 C ATOM 35 C LIG 1 2.505 -3.678 0.818 0.00 0.00 +0.025 C ATOM 36 C LIG 1 1.236 -3.054 1.283 0.00 0.00 +0.025 C ENDBRANCH 21 34 ENDBRANCH 3 20 BRANCH 2 37 ATOM 37 O LIG 1 -0.838 -1.717 -0.281 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -1.733 -2.051 -0.056 0.00 0.00 +0.210 HD ENDBRANCH 2 37 TORSDOF 13