REMARK Name = BDB039622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.056 0.365 0.426 0.00 0.00 -0.326 N ATOM 2 C LIG 1 1.030 0.966 -0.445 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.381 0.496 -0.020 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.754 0.853 1.370 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.441 0.946 2.234 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.650 0.077 1.811 0.00 0.00 +0.120 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 5.988 -0.083 -0.901 0.00 0.00 +0.125 A ATOM 8 N LIG 1 5.162 0.730 -1.595 0.00 0.00 -0.249 NA ATOM 9 C LIG 1 3.892 0.847 -1.127 0.00 0.00 +0.134 A ATOM 10 C LIG 1 3.365 0.210 0.004 0.00 0.00 +0.048 A ATOM 11 C LIG 1 4.271 -0.620 0.677 0.00 0.00 +0.027 A ATOM 12 C LIG 1 5.588 -0.775 0.233 0.00 0.00 +0.035 A BRANCH 7 16 ATOM 13 C LIG 1 9.772 -0.236 -0.846 0.00 0.00 +0.128 C ATOM 14 N LIG 1 8.385 -0.257 -0.452 0.00 0.00 -0.313 N ATOM 15 H LIG 1 8.156 0.068 0.478 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 7.389 -0.213 -1.419 0.00 0.00 +0.262 C ATOM 17 O LIG 1 7.625 -0.263 -2.621 0.00 0.00 -0.269 OA ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.749 -0.079 1.919 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 C LIG 1 -3.077 -0.031 1.189 0.00 0.00 -0.031 A ATOM 20 C LIG 1 -3.581 -1.174 0.549 0.00 0.00 +0.031 A ATOM 21 C LIG 1 -4.807 -1.117 -0.115 0.00 0.00 +0.050 A ATOM 22 N LIG 1 -5.296 -2.282 -0.754 0.00 0.00 -0.319 N ATOM 23 H LIG 1 -4.768 -3.143 -0.733 0.00 0.00 +0.169 HD ATOM 24 C LIG 1 -6.501 -2.337 -1.442 0.00 0.00 +0.292 A ATOM 25 C LIG 1 -7.216 -1.086 -1.447 0.00 0.00 +0.199 A ATOM 26 C LIG 1 -6.811 0.090 -0.851 0.00 0.00 +0.035 A ATOM 27 C LIG 1 -7.822 1.040 -1.117 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -8.778 0.375 -1.858 0.00 0.00 +0.196 A ATOM 29 O LIG 1 -8.417 -0.922 -2.064 0.00 0.00 -0.457 OA ATOM 30 O LIG 1 -6.867 -3.382 -1.973 0.00 0.00 -0.264 OA ATOM 31 C LIG 1 -5.547 0.088 -0.147 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -5.048 1.224 0.488 0.00 0.00 +0.011 A ATOM 33 C LIG 1 -3.820 1.162 1.153 0.00 0.00 +0.005 A ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 4