REMARK Name = BDB012180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.795 -0.862 0.476 0.00 0.00 +0.077 C ATOM 2 C LIG 1 1.613 -0.326 -0.357 0.00 0.00 +0.015 C ATOM 3 C LIG 1 0.418 0.057 0.515 0.00 0.00 +0.023 C ATOM 4 C LIG 1 -0.118 -1.145 1.316 0.00 0.00 +0.073 C ATOM 5 C LIG 1 0.980 -2.164 1.665 0.00 0.00 +0.023 C ATOM 6 C LIG 1 2.345 -1.500 1.803 0.00 0.00 +0.015 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 5.733 1.093 0.793 0.00 0.00 +0.248 A ATOM 8 O LIG 1 5.106 -0.072 0.425 0.00 0.00 -0.420 OA ATOM 9 C LIG 1 3.802 0.205 0.739 0.00 0.00 +0.221 A ATOM 10 N LIG 1 3.640 1.407 1.247 0.00 0.00 -0.112 NA ATOM 11 N LIG 1 4.893 1.984 1.281 0.00 0.00 -0.107 NA BRANCH 7 15 ATOM 12 C LIG 1 9.972 1.372 0.244 0.00 0.00 +0.120 A ATOM 13 C LIG 1 9.246 2.436 0.779 0.00 0.00 +0.046 A ATOM 14 C LIG 1 7.862 2.339 0.957 0.00 0.00 +0.017 A ATOM 15 C LIG 1 7.175 1.171 0.600 0.00 0.00 +0.039 A ATOM 16 C LIG 1 7.913 0.106 0.062 0.00 0.00 +0.017 A ATOM 17 C LIG 1 9.300 0.204 -0.115 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 12.101 0.543 -0.415 0.00 0.00 +0.277 C ATOM 19 O LIG 1 11.315 1.598 0.124 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 20 ATOM 20 N LIG 1 -1.197 -1.815 0.597 0.00 0.00 -0.312 N ATOM 21 H LIG 1 -0.953 -2.469 -0.136 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -2.493 -1.340 0.634 0.00 0.00 +0.213 C ATOM 23 O LIG 1 -2.850 -0.401 1.334 0.00 0.00 -0.276 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.429 -2.120 -0.272 0.00 0.00 +0.096 C BRANCH 24 25 ATOM 25 C LIG 1 -4.854 -1.570 -0.309 0.00 0.00 +0.017 C BRANCH 25 26 ATOM 26 C LIG 1 -4.961 -0.262 -1.096 0.00 0.00 +0.075 C BRANCH 26 27 ATOM 27 C LIG 1 -6.403 0.171 -1.216 0.00 0.00 +0.110 A ATOM 28 N LIG 1 -7.154 -0.504 -2.143 0.00 0.00 -0.310 N ATOM 29 H LIG 1 -6.748 -1.231 -2.713 0.00 0.00 +0.170 HD ATOM 30 C LIG 1 -8.481 -0.243 -2.370 0.00 0.00 +0.259 A ATOM 31 O LIG 1 -9.128 -0.858 -3.209 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -9.070 0.822 -1.542 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -8.233 1.455 -0.620 0.00 0.00 +0.078 A ATOM 34 C LIG 1 -8.766 2.467 0.179 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -10.109 2.838 0.056 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -10.933 2.197 -0.871 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -10.415 1.183 -1.675 0.00 0.00 +0.015 A ATOM 38 N LIG 1 -6.879 1.110 -0.466 0.00 0.00 -0.234 NA ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 4 20 TORSDOF 8