REMARK Name = BDB019439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.188 -1.414 0.503 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.691 -2.282 -0.447 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.282 -3.694 -0.488 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -2.417 -4.377 -1.251 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -2.828 -3.306 -2.257 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.735 -2.024 -1.426 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.295 -1.811 1.262 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.077 -3.873 -1.214 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.094 -3.101 -0.709 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.922 -2.622 0.177 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.248 -4.682 -2.124 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.453 -3.197 -1.175 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.192 -1.918 -0.887 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.153 -0.856 -1.800 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.798 0.351 -1.515 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.492 0.526 -0.310 0.00 0.00 -0.044 A ATOM 17 C LIG 1 4.519 -0.535 0.606 0.00 0.00 +0.004 A ATOM 18 C LIG 1 3.874 -1.742 0.323 0.00 0.00 +0.005 A BRANCH 16 19 ATOM 19 C LIG 1 5.190 1.831 0.028 0.00 0.00 +0.023 C ATOM 20 C LIG 1 4.194 2.988 0.200 0.00 0.00 +0.036 C ATOM 21 C LIG 1 4.939 4.286 0.486 0.00 0.00 +0.160 C ATOM 22 O LIG 1 5.888 4.563 -0.543 0.00 0.00 -0.380 OA ATOM 23 C LIG 1 6.891 3.550 -0.640 0.00 0.00 +0.160 C ATOM 24 C LIG 1 6.266 2.209 -1.000 0.00 0.00 +0.036 C ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -4.142 -3.527 -2.739 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -4.147 -4.399 -3.174 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -1.659 0.077 0.489 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -3.109 0.151 0.701 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -3.738 -0.278 1.860 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -3.266 -0.900 2.790 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -5.132 0.170 1.774 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -5.279 0.914 0.604 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.505 1.464 0.277 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -7.577 1.250 1.151 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.414 0.498 2.330 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.173 -0.053 2.654 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -3.975 0.991 -0.117 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 38 C LIG 1 -1.431 2.349 1.696 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.840 0.950 1.486 0.00 0.00 +0.012 C ATOM 40 C LIG 1 0.610 1.122 1.001 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 1 27 TORSDOF 8