REMARK Name = BDB013906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.198 0.197 0.897 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -0.675 0.123 1.159 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -0.069 1.142 1.514 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.048 -1.115 0.988 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.765 -2.278 0.570 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.627 -2.233 -0.545 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.339 -3.386 -0.918 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -2.205 -4.570 -0.191 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.362 -4.614 0.916 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.765 -0.970 -1.356 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -0.643 -3.475 1.290 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -2.519 0.121 -0.599 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -3.276 1.527 2.691 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.701 1.468 1.435 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -2.171 2.289 1.145 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.576 0.524 3.340 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -3.520 2.966 3.200 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -2.229 3.503 3.814 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -5.905 2.806 3.637 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -4.585 2.989 4.228 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -4.409 2.203 4.863 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 1.410 -1.230 1.209 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 2.198 -1.381 -0.098 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.567 -0.246 -0.895 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.183 -0.462 -2.159 0.00 0.00 -0.017 A ATOM 26 C LIG 1 3.553 0.620 -2.979 0.00 0.00 +0.019 A ATOM 27 C LIG 1 3.332 1.935 -2.566 0.00 0.00 +0.016 A ATOM 28 C LIG 1 2.749 2.182 -1.328 0.00 0.00 +0.012 A ATOM 29 C LIG 1 3.442 -1.763 -2.595 0.00 0.00 +0.012 A ATOM 30 C LIG 1 3.120 -2.865 -1.804 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.385 1.105 -0.508 0.00 0.00 +0.009 A ATOM 32 C LIG 1 2.514 -2.686 -0.560 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 3.737 3.071 -3.447 0.00 0.00 +0.132 C ATOM 34 N LIG 1 2.947 4.090 -3.618 0.00 0.00 -0.284 NA ATOM 35 H LIG 1 2.067 3.957 -3.109 0.00 0.00 +0.188 HD BRANCH 33 36 ATOM 36 N LIG 1 4.967 2.998 -4.082 0.00 0.00 -0.268 N ATOM 37 H LIG 1 5.690 2.438 -3.624 0.00 0.00 +0.167 HD BRANCH 36 38 ATOM 38 N LIG 1 5.394 4.187 -4.738 0.00 0.00 -0.255 NA ATOM 39 H LIG 1 4.616 4.480 -5.352 0.00 0.00 +0.140 HD ATOM 40 H LIG 1 5.401 4.951 -4.046 0.00 0.00 +0.140 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 27 33 BRANCH 32 41 ATOM 41 O LIG 1 2.250 -3.725 0.298 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 2.205 -5.040 -0.256 0.00 0.00 +0.277 C ENDBRANCH 32 41 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 9