REMARK Name = BDB053589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.237 0.338 0.372 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.173 -0.301 0.642 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.325 0.335 -0.152 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.575 -0.424 -0.016 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.426 -0.486 -1.119 0.00 0.00 +0.219 C ATOM 6 O LIG 1 3.176 0.135 -2.154 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.777 -1.145 1.242 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.042 -0.484 2.398 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.537 -0.373 2.145 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.700 -1.319 -0.981 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.784 -0.546 -0.198 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.962 -0.384 -1.155 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.845 -1.615 -2.066 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.342 -1.685 -2.331 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 7.612 -1.515 -3.306 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 7.310 -0.649 -3.766 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 8.588 -1.334 -3.075 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 6.824 0.811 -1.923 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.713 1.555 -1.308 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -1.776 -0.135 -1.009 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -2.488 -1.355 -1.220 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.908 -1.679 -2.530 0.00 0.00 +0.131 A ATOM 23 F LIG 1 -3.591 -2.814 -2.754 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -2.641 -0.867 -3.624 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -1.931 0.305 -3.436 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -1.504 0.660 -2.154 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -2.825 -2.327 -0.164 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -4.117 -2.355 0.395 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -4.459 -3.279 1.393 0.00 0.00 -0.050 A ATOM 30 C LIG 1 -5.848 -3.305 1.958 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -3.507 -4.215 1.807 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -2.232 -4.221 1.243 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -1.897 -3.288 0.261 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -2.103 -0.089 1.433 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -3.013 -0.109 1.097 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -1.194 1.892 0.542 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 C LIG 1 -2.570 2.579 0.467 0.00 0.00 +0.022 C BRANCH 37 38 ATOM 38 C LIG 1 -2.432 4.092 0.604 0.00 0.00 +0.104 C BRANCH 38 41 ATOM 39 C LIG 1 -5.224 6.639 0.682 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -3.862 6.056 0.945 0.00 0.00 +0.210 C ATOM 41 N LIG 1 -3.723 4.747 0.535 0.00 0.00 -0.316 N ATOM 42 H LIG 1 -4.400 4.393 -0.129 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -2.964 6.707 1.467 0.00 0.00 -0.276 OA ENDBRANCH 38 41 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 11