REMARK Name = BDB034112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.064 1.072 4.027 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.960 0.855 2.822 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.226 0.431 2.208 0.00 0.00 -0.297 N ATOM 4 C LIG 1 0.569 0.830 0.841 0.00 0.00 +0.111 C ATOM 5 C LIG 1 1.532 -0.163 0.200 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.778 -0.372 1.067 0.00 0.00 +0.176 C ATOM 7 C LIG 1 2.370 -0.767 2.488 0.00 0.00 +0.063 C ATOM 8 C LIG 1 1.373 0.220 3.088 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.175 1.018 1.991 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -2.586 0.003 1.120 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -3.752 0.145 0.346 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -4.519 1.326 0.496 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -4.108 2.330 1.381 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -2.944 2.172 2.136 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -4.144 -0.945 -0.572 0.00 0.00 -0.012 A ATOM 16 C LIG 1 -5.387 -1.592 -0.423 0.00 0.00 +0.036 A ATOM 17 C LIG 1 -5.700 -2.617 -1.320 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -4.847 -3.030 -2.335 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -5.407 -4.053 -3.061 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -6.581 -4.262 -2.510 0.00 0.00 +0.197 A ATOM 21 C LIG 1 -3.608 -2.395 -2.485 0.00 0.00 +0.030 A ATOM 22 N LIG 1 -6.804 -3.418 -1.458 0.00 0.00 -0.344 N ATOM 23 H LIG 1 -7.636 -3.385 -0.887 0.00 0.00 +0.167 HD ATOM 24 C LIG 1 -3.273 -1.357 -1.600 0.00 0.00 +0.011 A ENDBRANCH 11 15 BRANCH 12 25 ATOM 25 O LIG 1 -5.635 1.435 -0.296 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 -6.736 2.193 0.196 0.00 0.00 +0.188 C ATOM 27 C LIG 1 -7.401 1.605 1.454 0.00 0.00 +0.125 C ATOM 28 N LIG 1 -8.807 1.343 1.113 0.00 0.00 -0.312 NA ATOM 29 H LIG 1 -9.417 1.541 1.905 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -9.114 2.213 -0.019 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -7.849 2.143 -0.848 0.00 0.00 +0.061 C ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 2 9 BRANCH 6 32 ATOM 32 O LIG 1 3.530 0.853 1.151 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 4.460 1.004 0.159 0.00 0.00 +0.125 A ATOM 34 C LIG 1 5.533 0.117 0.003 0.00 0.00 +0.069 A ATOM 35 C LIG 1 6.500 0.312 -0.996 0.00 0.00 +0.036 A ATOM 36 C LIG 1 6.356 1.445 -1.815 0.00 0.00 +0.061 A ATOM 37 C LIG 1 5.303 2.338 -1.630 0.00 0.00 +0.129 A ATOM 38 F LIG 1 5.204 3.412 -2.425 0.00 0.00 -0.205 F ATOM 39 C LIG 1 4.356 2.134 -0.640 0.00 0.00 +0.084 A BRANCH 35 40 ATOM 40 N LIG 1 7.584 -0.550 -1.204 0.00 0.00 -0.327 N ATOM 41 C LIG 1 8.902 0.114 -1.026 0.00 0.00 +0.120 C ATOM 42 C LIG 1 10.041 -0.917 -0.860 0.00 0.00 +0.100 C ATOM 43 N LIG 1 9.867 -1.841 0.278 0.00 0.00 -0.313 NA ATOM 44 H LIG 1 10.386 -2.697 0.081 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 8.443 -2.159 0.501 0.00 0.00 +0.100 C ATOM 46 C LIG 1 7.530 -1.946 -0.725 0.00 0.00 +0.120 C ENDBRANCH 35 40 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 7