REMARK Name = BDB002301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.304 -1.409 -1.495 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.154 -2.523 -0.827 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.478 -3.093 -1.126 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.497 -4.421 -0.357 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.028 -4.777 -0.196 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.632 -3.425 0.001 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.401 -0.816 -2.316 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.684 -2.251 -0.668 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.407 -1.316 0.305 0.00 0.00 -0.303 N ATOM 10 H LIG 1 1.451 -0.989 0.340 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 3.825 -2.515 -1.046 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.423 -0.395 0.784 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 C LIG 1 3.265 -0.080 2.271 0.00 0.00 -0.023 A ATOM 14 C LIG 1 4.411 0.239 3.023 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.316 0.550 4.381 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.074 0.555 5.010 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.927 0.253 4.281 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.019 -0.060 2.922 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 3.481 0.837 -0.115 0.00 0.00 -0.023 A ATOM 20 C LIG 1 4.363 0.852 -1.210 0.00 0.00 +0.006 A ATOM 21 C LIG 1 4.422 1.951 -2.069 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.596 3.050 -1.853 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.706 3.047 -0.782 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.644 1.946 0.077 0.00 0.00 +0.006 A ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -1.727 -0.911 -1.187 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 -1.373 1.144 0.120 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -1.666 0.548 -1.092 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -1.325 1.030 -1.917 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -1.216 0.493 1.153 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -1.330 2.692 0.070 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -2.770 3.206 0.016 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -0.519 4.622 1.359 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -0.560 3.178 1.228 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -0.931 2.747 2.078 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -2.651 -1.378 -2.321 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -4.109 -1.097 -2.040 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -4.851 -1.952 -1.212 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -6.192 -1.682 -0.939 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.804 -0.556 -1.487 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.076 0.300 -2.310 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.734 0.032 -2.585 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 10