REMARK Name = BDB022898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.602 -0.126 -0.539 0.00 0.00 +0.216 A ATOM 2 N LIG 1 2.563 0.250 0.217 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 1.331 -0.174 -0.149 0.00 0.00 +0.067 A ATOM 4 C LIG 1 0.171 0.242 0.726 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.144 0.069 0.096 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.313 -1.218 -0.597 0.00 0.00 +0.078 C ATOM 7 C LIG 1 -0.247 -1.390 -1.694 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -1.340 -2.410 0.374 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.196 0.603 0.840 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -2.104 0.743 2.064 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 1.125 -0.987 -1.248 0.00 0.00 -0.005 A ATOM 12 C LIG 1 2.259 -1.332 -1.946 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.495 -0.927 -1.607 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -3.386 1.229 0.100 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.321 0.335 -0.730 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -5.522 1.189 -1.235 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.177 2.581 -1.573 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.086 3.131 -2.571 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -3.778 2.733 -1.952 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -2.884 2.421 -0.750 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -4.850 -0.924 -0.060 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -5.087 -1.006 1.319 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.591 -2.180 1.888 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.879 -3.283 1.086 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.662 -3.215 -0.287 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.155 -2.043 -0.856 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 27 ATOM 27 N LIG 1 4.877 0.298 -0.235 0.00 0.00 -0.308 N ATOM 28 H LIG 1 5.537 -0.304 -0.707 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 5.140 0.555 1.172 0.00 0.00 +0.162 C BRANCH 29 32 ATOM 30 C LIG 1 7.225 -1.916 1.525 0.00 0.00 +0.047 C ATOM 31 C LIG 1 7.508 -0.472 1.692 0.00 0.00 -0.008 A ATOM 32 C LIG 1 6.602 0.621 1.546 0.00 0.00 +0.083 A ATOM 33 N LIG 1 7.209 1.795 1.771 0.00 0.00 -0.175 NA ATOM 34 N LIG 1 8.480 1.463 2.041 0.00 0.00 -0.274 N ATOM 35 C LIG 1 9.445 2.501 2.307 0.00 0.00 +0.172 C ATOM 36 C LIG 1 8.710 0.121 2.012 0.00 0.00 +0.111 A ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 5