REMARK Name = BDB063023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.226 -0.768 -0.453 0.00 0.00 +0.195 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -4.308 -2.825 1.580 0.00 0.00 +0.086 A ATOM 3 C LIG 1 -3.086 -2.168 1.401 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -2.392 -1.633 2.477 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -1.216 -1.033 1.970 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.206 -1.208 0.595 0.00 0.00 +0.052 A ATOM 7 N LIG 1 -2.837 -1.710 3.752 0.00 0.00 -0.253 NA ATOM 8 C LIG 1 -4.014 -2.352 3.909 0.00 0.00 +0.112 A ATOM 9 N LIG 1 -2.345 -1.908 0.271 0.00 0.00 -0.354 N ATOM 10 H LIG 1 -2.629 -2.197 -0.659 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.773 -2.912 2.893 0.00 0.00 +0.037 A BRANCH 2 12 ATOM 12 C LIG 1 -5.027 -3.374 0.407 0.00 0.00 +0.342 C ATOM 13 O LIG 1 -4.587 -3.306 -0.733 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -6.202 -3.931 0.787 0.00 0.00 -0.458 OA BRANCH 14 16 ATOM 15 C LIG 1 -8.455 -4.452 0.187 0.00 0.00 +0.052 C ATOM 16 C LIG 1 -7.001 -4.503 -0.268 0.00 0.00 +0.171 C ATOM 17 C LIG 1 -6.559 -5.943 -0.514 0.00 0.00 +0.052 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 2 12 ENDBRANCH 1 6 BRANCH 1 18 ATOM 18 C LIG 1 1.129 -1.450 -0.302 0.00 0.00 -0.011 A ATOM 19 C LIG 1 2.313 -0.716 -0.099 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.559 -1.352 0.021 0.00 0.00 +0.034 A ATOM 21 C LIG 1 3.617 -2.745 -0.063 0.00 0.00 +0.023 A ATOM 22 C LIG 1 2.454 -3.490 -0.269 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.222 -2.850 -0.393 0.00 0.00 +0.006 A BRANCH 20 24 ATOM 24 N LIG 1 4.685 -0.523 0.216 0.00 0.00 -0.282 N ATOM 25 H LIG 1 4.493 0.470 0.242 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 5.998 -0.916 0.371 0.00 0.00 +0.241 C ATOM 27 O LIG 1 6.435 -2.060 0.393 0.00 0.00 -0.271 OA BRANCH 26 28 ATOM 28 C LIG 1 6.909 0.258 0.521 0.00 0.00 +0.064 C ATOM 29 C LIG 1 8.226 0.083 0.717 0.00 0.00 -0.007 C BRANCH 29 30 ATOM 30 C LIG 1 9.266 1.163 0.852 0.00 0.00 +0.111 C BRANCH 30 31 ATOM 31 N LIG 1 8.729 2.526 0.995 0.00 0.00 -0.305 NA ATOM 32 C LIG 1 9.727 3.512 0.572 0.00 0.00 +0.104 C ATOM 33 C LIG 1 8.337 2.794 2.384 0.00 0.00 +0.104 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 28 ENDBRANCH 20 24 ENDBRANCH 1 18 BRANCH 1 34 ATOM 34 O LIG 1 -0.104 0.651 -0.312 0.00 0.00 -0.365 OA BRANCH 34 35 ATOM 35 C LIG 1 -1.097 1.374 -1.046 0.00 0.00 +0.176 C BRANCH 35 36 ATOM 36 C LIG 1 -0.984 2.864 -0.681 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 N LIG 1 -1.912 3.788 -1.345 0.00 0.00 -0.300 NA ATOM 38 C LIG 1 -3.320 3.467 -1.146 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -4.191 4.673 -1.519 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -3.688 5.428 -2.752 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -2.751 4.563 -3.583 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -1.571 4.047 -2.747 0.00 0.00 +0.084 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 13